Dr. Hiroshi MIZUSEKI

Japanese version is here.

Contact:

Current affiliation:

Principal Researcher

Computational Science Research Center (CSRC)

Advanced Materials Research Division (AMRD)

Korea Institute of Science and Technology (KIST)

5, Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea

My Homepage in CSRC, KIST

KIST, CSRC

[Please contact me for Reprint, Preprint, PDF etc.]

Profile and Present Projects

• Photo

  Web of Science ResearcherID: ITV-7407-2023

• List of Publications
• Reviews, Book Chapters, Non-SCI, Non-SCIE Journal Articles, and Others
• Patents
• Awards
• Presentations (International Conference)
• Education:
  • 1992.4 - 1995.3: Doctor of Engineering, Department of Materials Science, Graduate School of Engineering, Tohoku University, supervised by Professor Kenji Suzuki "Dynamical properties of amorphous and quasicrystal by inelastic neutron scattering"
  • 1990.4 - 1992.3: Master of Engineering, Department of Materials Science, Graduate School of Engineering, Tohoku University, supervised by Professor Kenji Suzuki "Low energy excitations on metal-metalloid glass by inelastic neutron scattering"
  • 1986.4 - 1990.3: Bachelor of Engineering, Department of Materials Science, Graduate School of Engineering, Tohoku University, supervised by Professor Aritada Hatta "In situ observation of chemical vapor-deposited titanium oxide films by double-modulation infrared emission spectromery"
• Research and professional experience:
  • 1995.7 - 2005.3: Assistant Professor at Laboratory for Advanced Materials, Institute for Materials Research, Tohoku University
  • 2005.4 - 2013.6: Associate Professor at Materials Design by Computer Simulation, Institute for Materials Research, Tohoku University
  • 2013.7 - Present: Principal Researcher at Computational Science Research Center, Korea Institute of Science and Technology
  
  
• Present Research Interests: My current interests are to clarify the followings by using simulations and to understand the nature of materials.
  • Material Modeling for Materials Science
  • Fullerene, Carbon Nanotube, Graphene, Carbon Allotropes, MXene
  • First-principles Calculations, Computational Materials Design
  • Nanotechnology, Nanoscience, Nanoelectronics
  • Genetic Algorithm, Mesoscopic Phase Morphology
  • Energy-related Materials, Materials for Energy and Environment, Sustainable Materials
  • Materials discovery, Crystal Structure Prediction
  • Machine Learning, Neural Network, Big Data, Big-Data driven Materials Science
  • Two-dimensional Materials, Pentadiamond, Gallium Oxide
  • Genetic algorithm approach for materials discovery and design
  • Theoretical study on structural and electronic properties of nanostructured materials
  • Multiscale modeling of functional materials: from atomistic behavior to mesoscopic phase morphology
  • III-V Compound Semiconductors, High-entropy Alloys
  • 2024.4.22 http://diamond.kist.re.kr/~mizuseki/ ===>>> https://diamond.kist.re.kr/~mizuseki/
  
  
• Memberships:
  • ACCMS:Asian Consortium on Computational Materials Science
    
  • The Japan Institute of Metals and Materials
    
  • The Japan Society of Applied Physics
    
  • The Society of Nano Science and Technology
    
  • The Korean Institute of Metals and Materials (in Korean)
    
  • Korea Institute of Science and Technology (KIST)
    
  • IMCM of KIST (YouTube)
    
  • Introduction to IMCM of KIST (YouTube)
    
  • KIST (YouTube)
    
  • vfab information
    
  
  Other Links:
  Materials Design by Computer Simulation Division (Niche)
  HPCI
  IMR Supercomputing System Usage Report
  

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  List of Publications

  1. T. Wadayama, H. Mizuseki, and A. Hatta
  	In Situ Observation of Chemical Vapour-Deposited Titanium Oxide Films by Double-Modulation Infrared Emission Spectromery
  	Vib. Spectrosc., 2 (1991) 239-244. https://doi.org/10.1016/0924-2031(91)85031-H
  
  
  2. K. Shibata, H. Mizuseki, J. L. Finney, and K. Suzuki
  	Correlated Atomic Motions in Pd79Si21 Alloy Glass Observed by Inelastic Pulsed Neutron Scattering
  	J. Non-Cryst. Solids, 150 (1992) 251-254. https://doi.org/10.1016/0022-3093(92)90131-3
  
  
  3. K. Suzuki, K. Shibata, and H. Mizuseki
  	The Medium- and Short-Range Collective Atomic Motion in Pd-Si(Ge) Amorphous Alloys
  	J. Non-Cryst. Solids, 156-158 (1993) 58-62. https://doi.org/10.1016/0022-3093(93)90129-L
  
  
  4. H. Mizuseki, K. Shibata, and K. Suzuki
  	An Interpretation of the Low Energy Excitations on Pd79Ge21 Alloy Glass within the Soft-Potential Model
  	Physica B, 213&214 (1995) 538-540. https://doi.org/10.1016/0921-4526(95)00204-M
  
  
  5. T. Otomo, M. Arai, K. Shibata, H. Mizuseki, and K. Suzuki
  	An Observation of the Structural Relaxation of a Ni40Pd40P20 Amorphous Alloy 
  	by Neutron Inelastic Scattering
  	Physica B, 213&214 (1995) 544-546. https://doi.org/10.1016/0921-4526(95)00206-O 
  
  
  6. K. Shibata, H. Mizuseki, A.-P. Tsai, and K. Suzuki
  	Dynamical Properties of Icosahedral Quasicrystal and Glassy Al77Cu13V10:
  	A Comparative Study by Inelastic Neutron Scattering
  	Physica B, 213&214 (1995) 573-575. https://doi.org/10.1016/0921-4526(95)00215-U
  
  
  7. H. Mizuseki, M. Ishihara, X. Hu, Y. Kawazoe, and N. Ohta
  	Magnetic Multi-Valued Recording by New Magnetic Configurations 
  	in 2D and 3D Artificial Lattices
  	IEEE Trans. Magn., 32 (1996) 4335-4337. https://doi.org/10.1109/20.538861
  
  
  8. H. Mizuseki, M. Ishihara, X. Hu, and Y. Kawazoe
  	Ultra-high Density Magnetic Recording Media Using 2D and 3D Magnetic Anisotropic Artificial Lattices
  	Sci. Rep. RITU, A41 (1996) 149-152. CiNii
  
  
  9. H. Mizuseki, M. Ishihara, X. Hu, Y. Hashi, and Y. Kawazoe
  	Spin-Reorientation Transition in Superlattices by Large Scale Dynamic Simulation
  	Mater. Trans., JIM, 37 (1996) 478-481. https://doi.org/10.2320/matertrans1989.37.478
  
  
  10. H. Mizuseki, K. Tanaka, K. Ohno, and Y. Kawazoe
  	A New Model for Crystal Growth under High Magnetic Field
  	-Effect of Environment in Diffusion-Limited Aggregation-
  	Sci. Rep. RITU, A43 (1997) 55-59. CiNii
  
  
  11. R. Sahara, H. Mizuseki, K. Ohno, S. Uda, T. Fukuda, and Y. Kawazoe
  	A Monte Carlo Simulation Describing Melting Transition of Si-Type Structure in the 
  	Condensed Phase with BCC Lattice Model Including Many-Body Interactions
  	Sci. Rep. RITU, A43 (1997) 23-28. CiNii
  
  
  12. M. Ishihara, H. Mizuseki, Y. Kawazoe, and N. Ohta
  	A Recording Process Simulation for Double-Layered Magneto-Optical Disk
  	IEEE Trans. Magn., 33 (1997) 4149-4151. https://doi.org/10.1109/INTMAG.1997.597700
  
  
  13. Y. Kawazoe, Z.-Q. Li, J.-Z. Yu, H. Mizuseki, M. Ishihara, K. Tanaka, Y. Hashi, and N. Ohta
  	Unique Magnetic Properties of Microclusters and Their Application to Multi-Valued Magnetic Recording Media
  	J. Korean Phys. Soc., 31 (1997) 482-485. WWW
  
  
  14. H. Mizuseki, K. Tanaka, K. Kikuchi, K. Ohno, and Y. Kawazoe
  	A New Model of DLA under High Magnetic Field
  	Comput. Mater. Sci., 10 (1998) 46-50. https://doi.org/10.1016/S0927-0256(97)00142-0
  
  
  15. H. Mizuseki, K. Kikuchi, K. Tanaka, M. Ishihara, and Y. Kawazoe
  	Modelling of Magnetic Multivalued Recording in Granular Materials
  	Jpn. J. Appl. Phys., 37 (1998) 2155-2158. https://doi.org/10.1143/JJAP.37.2155
  
  
  16. Z. Zeng, H. Mizuseki, K. Ichinoseki, Y. Kawazoe, and K. Higashino
  	Numerical Study of Dynamic Behavior of Melting Sample in Shear Cell under Microgravity
  	Numerical Heat Transfer A, 34 (1998) 709-718. https://doi.org/10.1080/10407789808914011
  
  
  17. Z. Zeng, H. Mizuseki, K. Higashino, and Y. Kawazoe
  	Direct Numerical Simulation of Oscillatory Marangoni Convection in Cylindrical Liquid Bridges
  	J. Cryst. Growth, 204 (1999) 395-404. https://doi.org/10.1016/S0022-0248(99)00207-9
  
  
  18. R. Sahara, H. Mizuseki, K. Ohno, S. Uda, T. Fukuda, and Y. Kawazoe
  	Body-Centered-Cubic Lattice Model with Many-Body Interactions Representing the Melting Transition in Si
  	J. Chem. Phys., 110 (1999) 9608-9617. https://doi.org/10.1063/1.478926
  
  
  19. H. Ichikawa, R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Monte Carlo Simulation of Cu-Au Alloys on FCC Lattice with a Renormalized Potential
  	Mater. Trans., JIM, 40 (1999) 911-914. https://doi.org/10.2320/matertrans1989.40.911
  
  
  20. R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Site-Percolation Models Including Heterogeneous Particles on a Square Lattice
  	Mater. Trans., JIM, 40 (1999) 1314-1318. https://doi.org/10.2320/matertrans1989.40.1314
  
  
  21. M. Ishihara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Multi-Valued Magnetic Recording Materials Predicted by Self-Organized Magnetization Dynamics
  	Mater. Trans., JIM, 40 (1999) 1319-1322. https://doi.org/10.2320/matertrans1989.40.1319
  
  
  22. Z. Zeng, H. Mizuseki, K. Ichinoseki, K. Higashino, and Y. Kawazoe
  	Marangoni Convection in Half-Zone Liquid Bridge
  	Mater. Trans., JIM, 40 (1999) 1331-1336. https://doi.org/10.2320/matertrans1989.40.1331
  
  
  23. H. Mizuseki and Y. Kawazoe
  	Simulation of Crystal Growth in Solution by Hybrid Modeling
  	Mater. Trans., JIM, 40 (1999) 1337-1341. https://doi.org/10.2320/matertrans1989.40.1337
  
  
  24. Z. Zeng, H. Mizuseki, K. Ichinoseki, Y. Kawazoe, and K. Higashino
  	Numerical Simulation of Convection Depth in Shear Cell under Microgravity
  	Adv. Space Res., 24 (1999) 1321-1324. https://doi.org/10.1016/S0273-1177(99)00740-1
  
  
  25. R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Weak Universality of a Site-percolation Model with Two Different Sizes of Particles on a Square Lattice
  	J. Phys. Soc. Jpn., 68 (1999) 3755-3758. https://doi.org/10.1143/JPSJ.68.3755
  
  
  26. H. Mizuseki, K. Tanaka, K. Ohno, and Y. Kawazoe
  	A New Crystal Growth Model based on a Stochastic Method under an External Field
  	Modell. Simul. Mater. Sci. Eng., 8 (2000) 1-11. https://doi.org/10.1088/0965-0393/8/1/301
  
  
  27. H. Mizuseki and Y. Kawazoe
  	Simulation of Electrochemical Deposition Process by a Multiparticle Diffusive Aggregation Model
  	J. Appl. Phys., 87 (2000) 4611-4616. https://doi.org/10.1063/1.373110
  
  
  28. H. Mizuseki, Y. Jin, Y. Kawazoe, and L. T. Wille
  	Growth Processes of Magnetic Clusters Studied by Direct Simulation Monte Carlo Method
  	J. Appl. Phys., 87 (2000) 6561-6563. https://doi.org/10.1063/1.372770
  
  
  29. Z. Zeng, H. Mizuseki, K. Shimamura, T. Fukuda, Y. Kawazoe, and K. Higashino
  	Three-Dimensional Oscillatory Thermocapillary Convection in Liquid Bridge under Microgravity
  	International Journal of Heat and Mass Transfer, 44 (2001) 3765-3774. https://doi.org/10.1016/S0017-9310(01)00012-6
  
  
  30. Z. Zeng, H. Mizuseki, K. Shimamura, K. Higashino, T. Fukuda, and Y. Kawazoe
  	Marangoni Convection in Model of Floating Zone under Microgravity
  	J. Cryst. Growth, 229 (2001) 601-604. https://doi.org/10.1016/S0022-0248(01)01236-2
  
  
  31. R. Sahara, H. Mizuseki, K. Ohno, H. Kubo, and Y. Kawazoe
  	Lattice Monte Carlo Simulation with a Renormalized Potential in Si
  	J. Cryst. Growth, 229 (2001) 610-614. https://doi.org/10.1016/S0022-0248(01)01238-6
  
  
  32. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Multiscale Simulation of Cluster Growth and Deposition Processes by Direct Simulation Monte Carlo Method
  	Scripta Mater., 44 (2001) 1911-1914. https://doi.org/10.1016/S0927-0256(02)00168-4
  
  
  33. K. Hongo, H. Mizuseki, and Y. Kawazoe
  	A Monte Carlo Simulation on the Process of Cluster Deposition
  	Mater. Trans., 42 (2001) 439-442. https://doi.org/10.2320/matertrans.42.439
  
  
  34. H. Mizuseki, Y. Jin, Y. Kawazoe, and L. T. Wille
  	Cluster Growth Process by Direct Simulation Monte Carlo Method
  	Appl. Phys. A, 73 (2001) 731-735. https://doi.org/10.1007/s003390100911
  
  
  35. Y. Jin, H. Mizuseki, and Y. Kawazoe
  	Direct Simulation Monte Carlo for Cluster Growth Process in Rarefied Gas
  	Mater. Trans., 42 (2001) 2295-2298. https://doi.org/10.2320/matertrans.42.2295
  
  
  36. Z. Zeng, H. Mizuseki, K. Higashino, K. Shimamura, T. Fukuda, and Y. Kawazoe
  	Structure Similarity of Mixed Buoyancy-Thermocapillary Flow in Half-Zone Liquid Bridge
  	Mater. Trans., 42 (2001) 2322-2331. https://doi.org/10.2320/matertrans.42.2322
  
  
  37. J.-Q. Lu, H. Chen, J. Wu, H. Mizuseki, and Y. Kawazoe
  	Ab Initio Modeling of Real Molecular Logic Devices
  	Mater. Trans., 42 (2001) 2270-2275. https://doi.org/10.2320/matertrans.42.2270
  
  
  38. C. Majumder, H. Mizuseki, and Y. Kawazoe
  	Bipyridinium Molecular Switch: Ab-initio Electronic Structure Calculation
  	Mater. Trans., 42 (2001) 2276-2278. https://doi.org/10.2320/matertrans.42.2276
  
  
  39. C. Majumder, H. Mizuseki, and Y. Kawazoe
  	Molecular Scale Rectifier: Theoretical Study
  	J. Phys. Chem. A, 105 (2001) 9454-9459. https://doi.org/10.1021/jp011888w
  
  
  40. C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Small Clusters of Tin: Atomic Structure, Energetics, and Fragmentation Behavior
  	Phys. Rev. B, 64 (2001) 233405. https://doi.org/10.1103/PhysRevB.64.233405
  
  
  41. K. Hongo, H. Mizuseki, Y. Kawazoe, and L. T. Wille
  	Hybrid Model Simulation of the Cluster Deposition Process
  	J. Cryst. Growth, 236 (2002) 429-433. https://doi.org/10.1016/S0022-0248(01)02106-6
  
  
  42. Z. Zeng, H. Mizuseki, K. Shimamura, T. Fukuda, Y. Kawazoe, and K. Higashino
  	Usefulness of Experiments with Model Fluid for Thermocapillary Convection
  	-Effect of Prandtl Number on Two-dimensional Thermocapillary Convection
  	J. Cryst. Growth, 234 (2002) 272-278. https://doi.org/10.1016/S0022-0248(01)01700-6
  
  
  43. R. V. Belosludov, H. Mizuseki, K. Ichinoseki, and Y. Kawazoe
  	Theoretical Study on Inclusion Complex of Polyaniline Covered by Cyclodextrins for Molecular Device
  	Jpn. J. Appl. Phys., 41 (2002) 2739-2741. https://doi.org/10.1143/JJAP.41.2739
  
  
  44. C. Majumder, H. Mizuseki, and Y. Kawazoe
  	Theoretical Analysis for a Molecular Resonant Tunneling Diode
  	Jpn. J. Appl. Phys., 41 (2002) 2770-2773. https://doi.org/10.1143/JJAP.41.2770
  
  
  45. C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Ionization Potentials of Small Tin Clusters: First Principles Calculations
  	Chem. Phys. Lett., 356 (2002) 36-42. https://doi.org/10.1016/S0009-2614(02)00333-0
  
  
  46. T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, D. A. Pawlak, K. Shimamura, and T. Fukuda
  	Band Structures of Perovskite-Like Fluorides for Vacuum-Ultraviolet-Transparent Lens Materials
  	Jpn. J. Appl. Phys., 41 (2002) L365-L367. https://doi.org/10.1143/JJAP.41.L365
  
  
  47. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Multiscale Simulation of Cluster Growth and Deposition Processes by Hybrid Model based on Direct Simulation Monte Carlo Method
  	Comput. Mater. Sci., 24 (2002) 88-92. https://doi.org/10.1016/S0927-0256(02)00168-4
  
  
  48. A. A. Farajian, K. Esfarjani, H. Mizuseki, and Y. Kawazoe
  	Electron-interaction Effects on Transport Characteristics of Nanotubes
  	Physica B, 323 (2002) 242-243. https://doi.org/10.1016/S0921-4526(02)00978-X
  
  
  49. C. Majumder, T. M. Briere, H. Mizuseki, and Y. Kawazoe
  	Structural Investigation of Thiophene Thiol Adsorption on Au-nanocluster: Influence of Back Bonds
  	J. Chem. Phys., 117 (2002) 2819-2822. https://doi.org/10.1063/1.1491404
  
  
  50. C. Majumder, T. M. Briere, H. Mizuseki, and Y. Kawazoe
  	Molecular Resistance in a Molecular Diode: A Case Study of the Substituted Phenylethynyl Oligomer
  	J. Phys. Chem. A, 106 (2002) 7911-7914. https://doi.org/10.1021/jp0258560
  
  
  51. Y. Tai, J. Murakami, C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Fragmentation of Small Tin Cluster Ions (Snx+:x=4-20) in the Low-Energy Collisions with a Highly Oriented Pyrolytic Graphite Surface
  	J. Chem. Phys., 117 (2002) 4317-4322. https://doi.org/10.1063/1.1287658
  
  
  52. C. Majumder, T. M. Briere, H. Mizuseki, and Y. Kawazoe
  	Interactions of a Conjugated Molecular Diode with Small Metal Clusters of Cu, Ag, and Au: First-principles Calculations
  	J. Chem. Phys., 117 (2002) 7669-7675. https://doi.org/10.1063/1.1509053
  
  
  53. H. Chen, J.-Q. Lu, J. Wu, R. Note, H. Mizuseki, and Y. Kawazoe
  	Control of Substituent Ligand over Current through Molecular Devices: An Ab Initio Molecular Orbital Theory
  	Phys. Rev. B, 67 (2003) 113408. https://doi.org/10.1103/PhysRevB.67.113408
  
  
  54. G.-H. Jeong, A. A. Farajian, T. Hirata, R. Hatakeyama, K. Tohji, T. M. Briere, H. Mizuseki, and Y. Kawazoe
  	Encapsulation of Cesium Inside Single-Walled Carbon Nanotubes by Plasma-ion Irradiation Method
  	Thin Solid Films, 435 (2003) 307-311. https://doi.org/10.1016/S0040-6090(03)00337-7
  
  
  55. A. A. Farajian, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Electronic Transport through Benzene Molecule: Effect of Gold Contacts
  	Physica E, 18 (2003) 253-254. https://doi.org/10.1016/S1386-9477(02)01005-6
  
  
  56. H. Mizuseki, K. Niimura, C. Majumder, and Y. Kawazoe
  	Theoretical Study of the Alkyl Derivative C37H50N4O4 Molecule 
  	for Use as a Stable Molecular Rectifier: Geometric and Electronic Structures
  	Comput. Mater. Sci., 27 (2003) 161-165. https://doi.org/10.1016/S0927-0256(02)00440-8
  
  
  57. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Phthalocyanine - Fullerene Complex for a High Efficiency Photovoltaic Device Using Ab-Initio Electronic Structure Calculation
  	Synthetic Metals, 138 (2003) 281-283. https://doi.org/10.1016/S0379-6779(02)01289-4
  
  
  58. R. V. Belosludov, H. Sato, A. A. Farajian, H. Mizuseki, K. Ichinoseki, and Y. Kawazoe
  	Molecular Enamel Wires for Electronic Devices: Theoretical Study
  	Jpn. J. Appl. Phys., 42 (2003) 2492-2494. https://doi.org/10.1143/JJAP.42.2492
  
  
  59. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Chlorin-Fullerene Supramolecular Complexes for Photovoltaic Devices
  	Jpn. J. Appl. Phys., 42 (2003) 2503-2505. https://doi.org/10.1143/JJAP.42.2503
  
  
  60. Z. Zeng, J.-Q. Chen, H. Mizuseki, K. Shimamura, T. Fukuda, and Y. Kawazoe
  	Three-dimensional Oscillatory Convection of LiCaAlF6 Melts in Czochralski Crystal Growth
  	J. Cryst. Growth, 252 (2003) 538-549. https://doi.org/10.1016/S0022-0248(03)00949-7
  
  
  61. R. V. Belosludov, H. Sato, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Theoretical Study of Molecular Enamel Wire based on Polythiophene-Cyclodextrin Inclusion Complexes
  	Mol. Cryst. Liq. Cryst., 406 (2003) 195-204. https://doi.org/10.1080/744818981
  
  
  62. H. Mizuseki, K. Niimura, C. Majumder, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Donor - Spacer - Acceptor Structure Molecule for Stable Molecular Rectifier
  	Mol. Cryst. Liq. Cryst., 406 (2003) 205-211. https://doi.org/10.1080/744818982
  
  
  63. J.-T. Wang, H. Mizuseki, Y. Kawazoe, T. Hashizume, M. Naitoh, D.-S. Wang, and E.-G. Wang
  	Stability of Sb Line Structures on Si(001)
  	Phys. Rev. B, 67 (2003) 193307. https://doi.org/10.1103/PhysRevB.67.193307
  
  
  64. R. V. Belosludov, H. Sato, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Theoretical Study of Insulated Wires based on Polymer Chains Encapsulated in Molecular Nanotubes
  	Thin Solid Films, 438-439 (2003) 80-84.https://doi.org/10.1016/S0040-6090(03)00769-7
  
  
  65. H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of a Donor - Spacer - Acceptor Structure Molecule for Use as a Stable Molecular Rectifier: Geometric and Electronic Structures
  	Thin Solid Films, 438-439 (2003) 235-237. https://doi.org/10.1016/S0040-6090(03)00782-X
  
  
  66. A. A. Farajian, B. I. Yakobson, H. Mizuseki, and Y. Kawazoe
  	Electronic Transport through Bent Carbon Nanotubes: Nanoelectromechanical Sensors and Switches
  	Phys. Rev. B, 67 (2003) 205423. https://doi.org/10.1103/PhysRevB.67.205423
  
  
  67. C. Majumder, H. Mizuseki, and Y. Kawazoe
  	Thiophene Thiol on the Au(111) Surface: Size-Dependent Adsorption Study
  	J. Chem. Phys., 118 (2003) 9809-9813. https://doi.org/10.1063/1.1560137
  
  
  68. T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, D. A. Pawlak, K. Shimamura, N. Ichinose, and T. Fukuda
  	Ab Initio Study of Divalent 3d Transition Metal Impurities in KMgF3 and BaLiF3
  	Jpn. J. Appl. Phys., 42 (2003) 5082-5085.https://doi.org/10.1143/JJAP.42.5082
  
  
  69. G.-H. Jeong, A. A. Farajian, R. Hatakeyama, T. Hirata, T. Yaguchi, K. Tohji, H. Mizuseki, and Y. Kawazoe
  	Cesium Encapsulation in Single-walled Carbon Nanotubes via Plasma Ion Irradiation: Application to Junction Formation and Ab Initio Investigation
  	Phys. Rev. B, 68 (2003) 075410. https://doi.org/10.1103/PhysRevB.68.075410
  
  
  70. T. Nishimatsu, M. Sluiter, H. Mizuseki, Y. Kawazoe, Y. Sato, M. Miyata, and M. Uehara
  	Prediction of XPS Spectra of Silicon Self-interstitials with the All-electron Mixed-basis Method
  	Physics B, 340-342 (2003) 570-574. https://doi.org/10.1016/j.physb.2003.09.133
  
  
  71. Y. Tai, J. Murakami, C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Low-energy Surface Collision Induced Dissociation of Ge and Sn Cluster Ions
  	Euro. Phys. J. D, 24 (2003) 295-298. https://doi.org/10.1140/epjd/e2003-00108-7
  
  
  72. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach to Aromatic Molecules for Nanoscale Device
  	Mater. Sci. Eng. C, 23 (2003) 807-809. https://doi.org/10.1016/j.msec.2003.09.129
  
  
  73. Z. Zeng, J.-Q. Chen, H. Mizuseki, T. Fukuda, and Y. Kawazoe
  	Three-dimensional Unsteady Convection in LiCaAlF6-Czochralski Growth
  	J. Cryst. Growth, 266 (2004) 81-87. https://doi.org/10.1016/j.jcrysgro.2004.02.086
  
  
  74. R. V. Belosludov, A. A. Farajian, H. Mizuseki, K. Ichinoseki, and Y. Kawazoe
  	Electron Transport in Molecular Enamel Wires
  	Jpn. J. Appl. Phys., 43 (2004) 2061-2063. https://doi.org/10.1143/JJAP.43.2061
  
  
  75. R. Sahara, H. Ichikawa, H. Mizuseki, K. Ohno, H. Kubo, and Y. Kawazoe
  	Thermodynamic Properties of Cu-Au System using a Face-centered-cubic Lattice Model with a Renormalized Potential
  	J. Chem. Phys., 120 (2004) 9297-9301. https://doi.org/10.1063/1.1704633
  
  
  76. S.-Y. Wang, J.-Z. Yu, H. Mizuseki, J.-A. Yan, Y. Kawazoe, and C.-Y. Wang
  	First-principles Study on the Electronic Structures of Icosahedral TiN (N = 13, 19, 43, 55) Clusters
  	J. Chem. Phys., 120 (2004) 8463-8468. https://doi.org/10.1063/1.1701769
  
  
  77. Z. Zeng, J.-Q. Chen, H. Mizuseki, H. Sato, K. Shimamura, K. Ichinoseki, T. Fukuda, and Y. Kawazoe
  	Numerical Study on LiCaAlF6 Czochralski Crystal Growth
  	Mater. Trans., 45 (2004) 1515-1521. https://doi.org/10.2320/matertrans.45.1515
  
  
  78. Z. Zeng, H. Mizuseki, J.-Q. Chen, K. Ichinoseki, and Y. Kawazoe
  	Oscillatory Thermocapillary Convection in Liquid Bridge under Microgravity
  	Mater. Trans., 45 (2004) 1522-1527. https://doi.org/10.2320/matertrans.45.1522
  
  
  79. A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Electronic Transport Properties of a Metal-Semiconductor Carbon Nanotube Heterojunction
  	Physica E, 22 (2004) 675-678. https://doi.org/10.1016/j.physe.2003.12.097
  
  
  80. Y. Kikuchi, R. V. Belosludov, H. Baba, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Structure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin
  	Mol. Sim., 30 (2004) 929-933. https://doi.org/10.1080/08927020412331298667
  
  
  81. H.-M. Weng, X.-P. Yang, J.-M. Dong, H. Mizuseki, M. Kawasaki, and Y. Kawazoe
  	Electronic Structure and Optical Properties of the Co-doped Anatase TiO2 Studied from First Principles
  	Phys. Rev. B, 69 (2004) 125219. https://doi.org/10.1103/PhysRevB.69.125219
  
  
  82. C. Majumder, H. Mizuseki, and Y. Kawazoe
  	Effect of Substituent Groups on the Electronic Properties of a Molecular Device: An Ab Initio Theoretical Study
  	J. Mol. Struct., 681 (2004) 65-69. https://doi.org/10.1016/j.theochem.2004.05.013
  
  
  83. W.-W. Cheng, X.-Y. Liao, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Electron Transport through Heterocyclic Molecule: Ab Initio Molecular Orbital Theory
  	Phys. Lett. A, 326 (2004) 412-416. https://doi.org/10.1016/j.physleta.2004.04.043
  
  
  84. M. Khazaei, A. A. Farajian, G.-H. Jeong, H. Mizuseki, T. Hirata, R. Hatakeyama, and Y. Kawazoe
  	Dynamical Criteria for Cs Ion Insertion and Adsorption at Cap and Stem of Carbon Nanotubes: Ab Initio Study and Comparison with Experiment
  	J. Phys. Chem. B, 108 (2004) 15529-15535. https://doi.org/10.1021/jp0481557
  
  
  85. Y.-X. Liao, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Current-voltage Characteristics of Molecular Devices at Low Bias
  	Chinese Phys. Lett., 21 (2004) 1247-1250. https://doi.org/10.1088/0256-307X/21/7/017
  
  
  86. S.-Y. Wang, J.-Z. Yu, H. Mizuseki, Q. Sun, C.-Y. Wang, and Y. Kawazoe
  	Energetics and Local Spin Magnetic Moment of Single 3,4d Impurities Encapsulated in an Icosahedral Au12 Cage
  	Phys. Rev. B, 70 (2004) 165413. https://doi.org/10.1103/PhysRevB.70.165413
  
  
  87. T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A. Sasaki, and Y. Ikeda
  	Ab initio Determination of Total-Energy Surfaces for Distortions of Ferroelectric Perovskite Oxides
  	Jpn. J. Appl. Phys., 43 (2004) 6785-6792. https://doi.org/10.1143/JJAP.43.6785
  
  
  88. R. El Ouenzerfi, S. Ono, A. Quema, M. Goto, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, A. Yoshikawa, and T. Fukuda
  	Design Proposal of Light Emitting Diode in Vacuum Ultraviolet Based on Perovskite-Like Fluoride Crystals
  	Jpn. J. Appl. Phys., 43 (2004) L1140-L1143. https://doi.org/10.1143/JJAP.43.L1140
  
  
  89. R. El Ouenzerfi, S. Ono, A. Quema, M. Goto, M. Sakai, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, H. Sato, D. Ehrentraut, A. Yoshikawa, and T. Fukuda
  	Design of Wide-gap Fluoride Heterostructures for Deep Ultraviolet Optical Devices
  	J. Appl. Phys., 96 (2004) 7655-7659. https://doi.org/10.1063/1.1808474
  
  
  90. W.-W. Cheng, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Electron Transport through Molecular Wire: Effect of Isomery
  	Physica E, 25 (2005) 643-646. https://doi.org/10.1016/j.physe.2004.09.006
  
  
  91. P. Murugan, R. V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki, and Y. Kawazoe
  	TiO2 (rutile) Doped with Double Impurities for Fabricating Spintronic Devices - a Combinatorial Computational Approach
  	Meas. Sci. Technol., 16 (2005) 242-247. https://doi.org/10.1088/0957-0233/16/1/032
  
  
  92. C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Atomic and Electronic Structures of Neutral and Cation Snn (n = 2-20) Clusters: 
  	A Comparative Theoretical Study with Different Exchange-correlation Functionals
  	Phys. Rev. B, 71 (2005) 035401. https://doi.org/10.1103/PhysRevB.71.035401
  
  
  93. R. V. Belosludov, A. A. Farajian, H. Baba, H. Mizuseki, and Y. Kawazoe
  	Electronic and Transport Properties of Doped Organic Molecules for Molecular Wire Applications
  	Jpn. J. Appl. Phys., 44 (2005) 2823-2825. https://doi.org/10.1143/JJAP.44.2823
  
  
  94. J.-T. Wang, E.-G. Wang, D.-S. Wang, H. Mizuseki, Y. Kawazoe, M. Naitoh, and S. Nishigaki
  	Dynamic Ad-Dimer Twisting Assisted Nanowire Self-Assembly on Si(001)
  	Phys. Rev. Lett., 94 (2005) 226103. https://doi.org/10.1103/PhysRevLett.94.226103
  
  
  95. R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Thermodynamic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials
  	Mater. Trans., 46 (2005) 1127-1130. https://doi.org/10.2320/matertrans.46.1127
  
  
  96. H. Mizuseki, R. V. Belosludov, A. A. Farajian, N. Igarashi, and Y. Kawazoe
  	Theoretical Study on Junctions in Porphyrin Oligomers for Nanoscale Devices
  	Mater. Sci. Eng. C, 25 (2005) 718-721. https://doi.org/10.1016/j.msec.2005.07.012
  
  
  97. F. Jiang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Ab Initio Study of Molecule Transport Characteristics based on Nonequilibrium Green's Function Theory
  	Phys. Rev. B, 72 (2005) 155408. https://doi.org/10.1103/PhysRevB.72.155408
  
  
  98. M. Khazaei, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	An Ab Initio Study of Single-walled Nanotubes Bombarded with 50 - 150 eV Cs+ Ions
  	Chem. Phys. Lett., 415 (2005) 34-39. https://doi.org/10.1103/PhysRevB.72.155408
  
  
  99. T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A. Sasaki, and Y. Ikeda
  	Ab Initio Study of Strain-Induced Ferroelectricity in SrTiO3
  	Jpn. J. Appl. Phys., 44 (2005) 7134-7140. https://doi.org/10.1143/JJAP.44.7134
  
  
  100. S. Ono, R. El Ouenzerfi, A. Quema, H. Murakami, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, A. Yoshikawa, and T. Fukuda
  	Band-Structure Design of Fluoride Complex Materials for Deep-Ultraviolet Light-Emitting Diodes
  	Jpn. J. Appl. Phys., 44 (2005) 7285-7290. https://doi.org/10.1143/JJAP.44.7285
  
  
  101. O. V. Pupysheva, A. A. Farajian, H. Nejo, H. Mizuseki, and Y. Kawazoe
  	Interaction of Single-Walled Carbon Nanotubes with Alkylamines: An ab initio Study
  	Thin Solid Films, 499 (2006) 256-258. https://doi.org/10.1016/j.tsf.2005.07.021
  
  
  102. A. A. Farajian, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	A General-Purpose Approach for Calculating Transport in Contact-Molecule-Contact Systems: TARABORD Implementation and Application to a Polythiophene-Based Nanodevice
  	Thin Solid Films, 499 (2006) 269-274. https://doi.org/10.1016/j.tsf.2005.07.122
  
  
  103. R. V. Belosludov, A. A. Farajian, Y. Kikuchi, H. Mizuseki, and Y. Kawazoe
  	Realization of Molecular Interconnection for Molecular Electronics: Theoretical Aspects
  	Comput. Mater. Sci., 36 (2006) 130-134. https://doi.org/10.1016/j.commatsci.2004.11.012
  
  
  104. J.-T. Wang, D.-S. Wang, E.-G. Wang, H. Mizuseki, Y. Kawazoe, M. Naitoh, and S. Nishigaki
  	Dynamic Formation Process of Bi Line Structure on Si(100) Surface
  	Comput. Mater. Sci., 36 (2006) 135-138. https://doi.org/10.1016/j.commatsci.2004.11.012
  
  
  105. M. Khazaei, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Cs Doping Effects on Electronic Structure of Thin Nanotubes
  	Comput. Mater. Sci., 36 (2006) 152-158. https://doi.org/10.1016/j.commatsci.2005.03.024
  
  
  106. T. Uehara, R. V. Belosludov, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Electronic and Transport Properties of Ferrocene: Theoretical Study
  	Jpn. J. Appl. Phys., 45 (2006) 3768-3771. https://doi.org/10.1143/JJAP.45.3768
  
  
  107. P. Murugan, R. V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki, and Y. Kawazoe
  	Electronic and Magnetic Properties of Double-impurities-doped TiO2 (rutile): First-Principles Calculations
  	J. Appl. Phys., 99 (2006) 08M105. https://doi.org/10.1063/1.2165108
  
  
  108. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, and Y. Kawazoe
  	Terahertz Vibrational Modes of Crystalline Salicylic Acid by Numerical Model using Periodic Density Functional Theory
  	Jpn. J. Appl. Phys., 45 (2006) 4170-4175. https://doi.org/10.1143/JJAP.45.4170
  
  
  109. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe
  	Terahertz Phonon Modes of an Intermolecular Network of Hydrogen Bonds in an Anhydrous b-D-Glucopyranose Crystal
  	Chem. Phys. Lett., 423 (2006) 439-444. https://doi.org/10.1016/j.cplett.2006.04.012
  
  
  110. J.-T. Wang, C.-F. Chen, E.-G. Wang, D.-S. Wang, H. Mizuseki, and Y. Kawazoe
  	Two-Stage Rotation Mechanism for Group-V Precursor Dissociation on Si(001)
  	Phys. Rev. Lett., 97 (2006) 046103. https://doi.org/10.1103/PhysRevLett.97.046103
  
  
  111. T. Uehara, N. Igarashi, R. V. Belosludov, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Theoretical Study of Conductance Properties of Metallocene (in Japanese)
  	J. Japan Inst. Metals, 70 (2006) 478-482. https://doi.org/10.2320/jinstmet.70.478
  
  
  112. T. Oka, H. Mizuseki, and Y. Kawazoe
  	Activation Barriers of CO Oxidation on Pt-M(M=Ru, Sn) Alloys (in Japanese)
  	J. Japan Inst. Metals, 70 (2006) 495-499. https://doi.org/10.2320/jinstmet.70.495
  
  
  113. O. V. Pupysheva, A. V. Dmitriev, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Transition between N- and Z-shaped Current-voltage Characteristics in Semiconductor Multiple-quantum-well Structures
  	J. Appl. Phys., 100 (2006) 033718. https://doi.org/10.1063/1.2234546
  
  
  114. F. Jiang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Self-consistent Study of Single Molecular Transistor Modulated by Transverse Field
  	J. Chem. Phys., 125 (2006) 084710. https://doi.org/10.1063/1.2337286
  
  
  115. T. M. Inerbaev, R. V. Belosludov, H. Mizuseki, M. Takahashi, and Y. Kawazoe
  	First Excited State Properties and Static Hyperpolarizability of Ruthenium(II) Ammine Complexes
  	J. Chem. Theory Comput., 2 (2006) 1325-1334. https://doi.org/10.1021/ct050193m
  
  
  116. F. Jiang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of Phenyl Ethylene Oligomers as Current-switch
  	Phys. Lett. A, 359 (2006) 487-493. https://doi.org/10.1016/j.physleta.2006.06.070
  
  
  117. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe
  	First-principles Calculations of the Far-infrared Absorption Spectrum of 4'-dimethylamino-N-methyl-4-stilbazolium Tosylate
  	Chem. Phys. Lett., 432 (2006) 157-162. https://doi.org/10.1016/j.cplett.2006.10.089
  
  
  118. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe
  	First Principles Calculation of Terahertz Vibrational Modes of a Disaccharide Monohydrate Crystal of Lactose
  	Jpn. J. Appl. Phys., 45 (2006) L1156-L1158. https://doi.org/10.1143/JJAP.45.L1156
  
  
  119. J.-T. Wang, D.-S. Wang, C. Chen, O. Nashima, T. Kanomata, H. Mizuseki, and Y. Kawazoe
  	Vacancy Induced Structural and Magnetic Transition in MnCo1-xGe
  	Appl. Phys. Lett., 89 (2006) 262504. https://doi.org/10.1063/1.2424273
  
  
  120. T. M. Inerbaev, S. Saito, R. V. Belosludov, H. Mizuseki, M. Takahashi, and Y. Kawazoe
  	Excited State Properties and Quadratic Optical Nonlinearities in Charged Organic Chromophores: Theoretical Analysis
  	J. Chem. Phys., 125 (2006) 234702. https://doi.org/10.1063/1.2403864
  
  
  121. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe
  	Surface and Bulklike Phonon Modes of Si(100) Nanometer Thin Film
  	Chem. Phys. Lett., 433 (2006) 86-90. https://doi.org/10.1016/j.cplett.2006.11.047
  
  
  122. S. U. Lee, Y.-K. Han, H. Mizuseki, and Y. Kawazoe
  	Interpreting STM Image and Tunneling-current-induced Rotation of cis-2-butene on a Pd(110) Surface
  	Chem. Phys. Lett., 435 (2007) 90-95. https://doi.org/10.1016/j.cplett.2006.12.039
  
  
  123. T. M. Inerbaev, R. Sahara, H. Mizuseki, Y. Kawazoe, and T. Nakamura
  	Interstitial Oxygen and Dopant Atoms Arrangement in Tin-Doped Indium Oxide
  	Mater. Trans., 48 (2007) 666-669. https://doi.org/10.2320/matertrans.48.666
  
  
  124. R. V. Belosludov, A. A. Farajian, H. Mizuseki, K. Miki, and Y. Kawazoe
  	Electronic and Transport Properties of Bismuth Nanolines for Applications in Molecular Electronics
  	Phys. Rev. B, 75 (2007) 113411. https://doi.org/10.1103/PhysRevB.75.113411
  
  
  125. Y.-X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Quantum Length Dependence of Conductance in Oligomers: First-principles Calculations
  	Phys. Rev. B, 75 (2007) 245407. https://doi.org/10.1103/PhysRevB.75.245407
  
  
  126. J.-F. Ye, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Excess Polarizabilities Upon Excitation from the Ground State to the First Dipole-allowed Excited State of Diphenylpolyenes
  	Int. J. Quantum Chem., 107 (2007) 2006-2014. https://doi.org/10.1002/qua.21361
  
  
  127. T. Oka, H. Mizuseki, and Y. Kawazoe
  	CO Oxidation Process on Pt-M(111) Alloys (M=Ru, Sn): An ab initio Study
  	Mater. Trans., 48 (2007) 1907-1912. https://doi.org/10.2320/matertrans.N-MRA2007858
  
  
  128. A. A. Farajian, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, T. Hashizume, and B. I. Yakobson
  	Gate-induced Switching and Negative Differential Resistance in a Single-Molecule Transistor: Emergence of Fixed and Shifting States with Molecular Length
  	J. Chem. Phys., 127 (2007) 024901. https://doi.org/10.1063/1.2748047
  
  
  129. N. Sarukura, H. Murakami, E. Estacio, S. Ono, R. El Ouenzerfi, M. Cadatal, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, A. Yoshikawa, and T. Fukuda
  	Proposed Design Principle of Fluoride-based Materials for Deep Ultraviolet Light Emitting Devices
  	Optical Materials, 30 (2007) 15-17. https://doi.org/10.1063/1.2748047
  
  
  130. Y.-Y. Liang, F. Jiang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Ab Initio Study of Single-Molecule Rotation Switch based on Nonequilibrium Green's Function Theory
  	J. Chem. Phys., 127 (2007) 084107. https://doi.org/10.1063/1.2771156
  
  
  131. S. U. Lee, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Control of Electron Transport by Manipulating the Conjugated Framework
  	J. Phys. Chem. C, 111 (2007) 15397-15403. https://doi.org/10.1021/jp074294n
  
  
  132. V. N. Nemykin, R. G. Hadt, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?
  	J. Phys. Chem. A, 111 (2007) 12901-12913. https://doi.org/10.1021/jp0759731
  
  
  133. Y.-X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of Length Dependence of Conductance in Alkanedithiols
  	J. Chem. Phys., 128 (2008) 044704. https://doi.org/10.1063/1.2827868
  
  
  134. E. Estacio, S. Saito, T. Nakazato, Y. Furukawa, N. Sarukura, M. Cadatal, M. H. Pham, C. Ponseca, Jr., H. Mizuseki, and Y. Kawazoe
  	Birefringence of b-BaB2O4 Crystal in the Terahertz Region for Parametric Device Design
  	Appl. Phys. Lett., 92 (2008) 091116. https://doi.org/10.1063/1.2890727
  
  
  135. H. Mizuseki, R. V. Belosludov, T. Uehara, S. U. Lee, and Y. Kawazoe
  	Transport Properties of Nanoscale Materials for Molecular Wire Applications: A Case Study of Ferrocene Dimers
  	J. Korean Phys. Soc., 52 (2008) 1197-1201. https://doi.org/10.3938/jkps.52.1197
  
  
  136. R. Sahara, H. Mizuseki, Y. Kawazoe, and K. Ohno
  	Temperature Dependence of the Bulk Modulus in FCC Metals by Using a Lattice-gas Model with Renormalized Potentials
  	J. Korean Phys. Soc., 52 (2008) 1259-1263. https://doi.org/10.3938/jkps.52.1259
  
  
  137. Y.-Y. Liang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Current through Single Conjugated Molecules: Calculations Versus Measurements
  	J. Chem. Phys., 129 (2008) 024901. https://doi.org/10.1063/1.2951986
  
  
  138. S. U. Lee, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	The Role of Aromaticity and the p-Conjugated Framework in Multiporphyrinic Systems as Single-Molecule Switches
  	Small, 4 (2008) 962-969. https://doi.org/10.1002/smll.200701220
  
  
  139. J.-T. Wang, C. Chen, E.-G. Wang, D.-S. Wang, H. Mizuseki, and Y. Kawazoe
  	Effect of Strain on the Energetics and Kinetics of Dissociation of Sb4 on Ge(001)
  	Phys. Rev. B, 78 (2008) 073403. https://doi.org/10.1103/PhysRevB.78.073403
  
  
  140. J.-F. Ye, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe
  	Excess Polarizabilities upon the First Dipole-Allowed Excitation of Some Conjugated Oligomers
  	J. Phys. Org. Chem., 21 (2008) 789-796. https://doi.org/10.1002/poc.1378
  
  
  141. R. V. Belosludov, O. S. Subbotin, H. Mizuseki, P. M. Rodger, Y. Kawazoe, and V. R. Belosludov
  	Crystal-like Low Frequency Phonons in the Low-density Amorphous and High-density Amorphous Ices
  	J. Chem. Phys., 129 (2008) 114507. https://doi.org/10.1063/1.2977975
  
  
  142. A. Suvitha, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, M. Takeda, M. Kohno, and N. Ohuchi
  	TD-DFT Studies on Hematoporphyrin and Its Dimers
  	Mater. Trans., 49 (2008) 2416-2419. https://doi.org/10.2320/matertrans.MB200829
  
  
  143. S. U. Lee, Y.-K. Han, C. Majumder, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Structural Dependence of Magnetic Shielding Properties in Al4Li4 Clusters
  	Mater. Trans., 49 (2008) 2429-2436. https://doi.org/10.2320/matertrans.MB200823
  
  
  144. C.-B. Chen, Z. Zeng, H. Mizuseki, and Y. Kawazoe
  	Thermocapillary Convection of Liquid Bridge under Axisymmetric Magnetic Fields
  	Mater. Trans., 49 (2008) 2566-2571. https://doi.org/10.2320/matertrans.MB200830
  
  
  145. N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Hydrogen Adsorption on Lithium-Functionalized Calixarenes: A Computational Study
  	J. Phys. Chem. C, 112 (2008) 19676-19679. https://doi.org/10.1021/jp808899t
  
  
  146. S. Saito, E. Estacio, T. Nakazato, Y. Furukawa, T. Shimizu, N. Sarukura, M. Cadatal, M. H. Pham, C. Ponseca Jr., H. Mizuseki, and Y. Kawazoe
  	Observation of Birefringence in BBO Crystals in the Terahertz Regime
  	J. Cryst. Growth, 311 (2009) 895-898. https://doi.org/10.1016/j.jcrysgro.2008.09.130
  
  
  147. K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Understanding of Electroconductivity of Thin Film Using Percolation Model for Reduction in Indium Consumption (in Japanese)
  	J. Japan Inst. Metals, 73 (2009) 171-173. https://doi.org/10.2320/jinstmet.73.171
  
  
  148. J.-T. Wang, C. Chen, E.-G. Wang, D.-S. Wang, H. Mizuseki, and Y. Kawazoe
  	Highly Stable and Symmetric Boron Caged B@Co12@B80 Core-shell Cluster
  	Appl. Phys. Lett., 94 (2009) 133102. https://doi.org/10.1063/1.3111444
  
  
  149. C. Rajesh, C. Majumder, H. Mizuseki, and Y. Kawazoe
  	A Theoretical Study on the Interaction of Aromatic Amino Acids with Graphene and Single Walled Carbon Nanotube
  	J. Chem. Phys., 130 (2009) 124911. https://doi.org/10.1063/1.3079096
  
  
  150. N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
  	Int. J. Mol. Sci., 10 (2009) 1601-1608. https://doi.org/10.3390/ijms10041601
  
  
  151. N. S. Venkataramanan, M. Khazaei, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of Hydrogen Storage over Ni and Rh Doped BN Sheets
  	Chem. Phys., 359 (2009) 173-178. https://doi.org/10.1016/j.chemphys.2009.04.001
  
  
  152. S. U. Lee, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Designing Nanogadgetry for Nanoelectronic Devices with Nitrogen-Doped Capped Carbon Nanotubes
  	Small, 5 (2009) 1769-1775. https://doi.org/10.1002/smll.200801938
  
  
  153. A. Suvitha, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, M. Takeda, M. Kohno, and N. Ohuchi
  	TD-DFT Studies on Hematoporphyrin and Its Dimers (in Japanese)
  	J. Japan Inst. Metals, 73 (2009) 555-558. https://doi.org/10.2320/jinstmet.73.555
  
  
  154. O. S. Subbotin, T. Adamova, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, J. Kudoh, P. M. Rodger, and V. R. Belosludov
  	Theoretical Study of Phase Transitions and Ar Clathrate Hydrates from Structure II to Structure I under Pressure
  	J. Chem. Phys., 131 (2009) 114507. https://doi.org/10.1063/1.3212965
  
  
  155. M. Khazaei, M. S. Bahramy, A. Ranjbar, H. Mizuseki, and Y. Kawazoe
  	Geometrical Indications of Adsorbed Hydrogen Atoms on Graphite Producing Star and Ellipsoidal Like Features in Scanning Tunneling Microscopy Images: Ab Initio Study
  	Carbon, 47 (2009) 3306-3312. https://doi.org/10.1016/j.carbon.2009.07.051
  
  
  156. M. Khazaei, M. S. Bahramy, N. S. Venkataramanan, H. Mizuseki, and Y. Kawazoe
  	Chemical Engineering of Prehydrogenated C and BN-sheets by Li: Application in Hydrogen Storage
  	J. Appl. Phys., 106 (2009) 094303. https://doi.org/10.1063/1.3247342
  
  
  157. S. Ahadian, H. Mizuseki, and Y. Kawazoe
  	An Efficient Tool for Modeling and Predicting Fluid Flow in Nanochannels
  	J. Chem. Phys., 131 (2009) 184506. https://doi.org/10.1063/1.3253701
  
  
  158. Q. Peng, G. Chen, H. Mizuseki, and Y. Kawazoe
  	Hydrogen Storage Capacity of C60(OM)12 (M=Li and Na) Clusters
  	J. Chem. Phys., 131 (2009) 214505. https://doi.org/10.1063/1.3268919
  
  
  159. G. Yin, Y.-Y. Liang, F. Jiang, H. Chen, P. Wang, R. Note, H. Mizuseki, and Y. Kawazoe
  	Polarization Induced Switching Effect in Graphene Nanoribbon Edge-Defect Junction
  	J. Chem. Phys., 131 (2009) 234706. https://doi.org/10.1063/1.3273312
  
  
  160. R. V. Belosludov, O. S. Subbotin, H. Mizuseki, Y. Kawazoe, and V. R. Belosludov
  	Accurate Description of Phase Diagram of Clathrate Hydrates at the Molecular Level
  	J. Chem. Phys., 131 (2009) 244510. https://doi.org/10.1063/1.3276282
  
  
  161. K. Shida, R. Sahara, M. N. Tripathi, H. Mizuseki, and Y. Kawazoe
  	Conductivity Percolation on a Square Lattice with Two Different Sizes of Particles
  	Mater. Trans., 50 (2009) 2848-2851. https://doi.org/10.2320/matertrans.M2009202
  
  
  162. N. S. Venkataramanan, H. Mizuseki, and Y. Kawazoe
  	Hydrogen Storage on Nanofullerene Cages
  	NANO, 4 (2009) 253-263. https://doi.org/10.1142/S1793292009001733
  
  
  163. T. M. Inerbaev, R. Sahara, H. Mizuseki, Y. Kawazoe, and T. Nakamura
  	Reducible and Non-reducible Defect Clusters in Tin-doped Indium Oxide
  	Solid State Commun., 150 (2010) 18-21. https://doi.org/10.1016/j.ssc.2009.10.016
  
  
  164. B. Tsuchiya, R. Sahara, M. Oku, K. Konashi, S. Nagata, T. Shikama, H. Mizuseki, and Y. Kawazoe
  	Correlation between Microhardness and Electronic Charge Density of Hafnium Hydrides
  	J. Alloys Compd., 489 (2010) 685-688. https://doi.org/10.1016/j.jallcom.2009.09.151
  
  
  165. J.-T. Wang, C. Chen, K. Ohno, E. Wang, X.-L. Chen, D.-S. Wang, H. Mizuseki, and Y. Kawazoe
  	Atomistic Nucleation and Growth Mechanism for Single-wall Carbon Nanotubes on Catalytic Nanoparticle Surfaces
  	Nanotechnology, 21 (2010) 115602. https://doi.org/10.1088/0957-4484/21/11/115602
  
  
  166. S. Ahadian, H. Mizuseki, and Y. Kawazoe
  	Prediction and Analysis of Flow Behavior of a Polymer Melt through Nanochannels using Artificial Neural Network and Statistical Methods
  	Microfluidics and Nanofluidics, 9 (2010) 319-328. https://doi.org/10.1007/s10404-009-0549-8
  
  
  167. A. Suvitha, N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First-Principles Calculations on Σ3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon
  	Jpn. J. Appl. Phys., 49 (2010) 04DP02. https://doi.org/10.1143/JJAP.49.04DP02
  
  
  168. V. J. Surya, K. Iyakutti, N. Venkataramanan, H. Mizuseki, and Y. Kawazoe
  	The Role of Li and Ni Metals in the Adsorbate Complex and their Effect on the Hydrogen Storage Capacity of Single Walled Carbon Nanotubes Coated with Metal Hydrides, LiH and NiH2
  	Int. J. Hydrogen Energy, 35 (2010) 2368-2376. https://doi.org/10.1016/j.ijhydene.2010.01.001
  
  
  169. S. Ahadian, A. Ranjbar, H. Mizuseki, and Y. Kawazoe
  	A Novel Computational Approach to Study Proton Transfer in Perfluorosulfonic Acid Membranes
  	Int. J. Hydrogen Energy, 35 (2010) 3648-3655. https://doi.org/10.1016/j.ijhydene.2010.01.095
  
  
  170. V. R. Belosludov, O. S. Subbotin, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Thermodynamic Phase Behavior of Binary Clathrate Hydrates: Computational Prediction
  	Comput. Mater. Sci., 49 (2010) S187-S193. https://doi.org/10.1016/j.ijhydene.2010.01.095
  
  
  171. N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Quantum Chemical Studies on the Alkali Atom Doped Calix[4]arene as Hydrogen Storage Material
  	Comput. Mater. Sci., 49 (2010) S263-S267. https://doi.org/10.1016/j.commatsci.2010.01.028
  
  
  172. G. Chen, Q. Peng, H. Mizuseki, and Y. Kawazoe
  	Theoretical Investigation of Hydrogen Storage Ability of a Carbon Nanohorn
  	Comput. Mater. Sci., 49 (2010) S378-S382. https://doi.org/10.1021/jp100459c
  
  
  173. N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Titanium-Doped Nickel Clusters TiNin (n = 1 - 12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties
  	J. Phys. Chem. A, 114 (2010) 5049-5057. https://doi.org/10.1021/jp100459c
  
  
  174. J.-T. Wang, C. Chen, D.-S. Wang, H. Mizuseki, and Y. Kawazoe
  	Phase Stability of Carbon Clathrates at High Pressure
  	J. Appl. Phys., 107 (2010) 063507. https://doi.org/10.1063/1.3359682
  
  
  175. A. Suvitha, N. S. Venkataramanan, H. Mizuseki, Y. Kawazoe, and N. Ohuchi
  	Theoretical Insights into the Formation, Structure, and Electronic Properties of Anticancer Oxaliplatin Drug and Cucurbit[n]urils n = 5 to 8
  	J. Incl. Phenom. Macrocycl. Chem., 66 (2010) 213-218. https://doi.org/10.1007/s10847-009-9601-2
  
  
  176. S. U. Lee, J.-C. Kim, H. Mizuseki, and Y. Kawazoe
  	The Origin of the Halogen Effect on the Phthalocyanine Green Pigments
  	Chemistry-An Asian Journal, 5 (2010) 1341-1346. https://doi.org/10.1002/asia.200900601
  
  
  177. K. Shida, R. Sahara, M. N. Tripathi, H. Mizuseki, and Y. Kawazoe
  	Conductivity Percolation on a Square Lattice with Core-Shell Particles
  	Mater. Trans., 51 (2010) 771-774. https://doi.org/10.2320/matertrans.M2009329
  
  
  178. K. Shida, R. Sahara, M. N. Tripathi, H. Mizuseki, and Y. Kawazoe
  	Controlling the Percolation Threshold of Conductor-Insulator Composites by Changing the Granular Size of Insulators
  	Mater. Trans., 51 (2010) 1141-1144. https://doi.org/10.2320/matertrans.M2010019
  
  
  179. J. Wang, Y.-Y. Liang, H. Chen, P. Wang, R. Note, H. Mizuseki, and Y. Kawazoe
  	Self-Consistent Study of Conjugated Aromatic Molecular Transistors
  	Chinese Phys. Lett., 27 (2010) 067303. https://doi.org/10.1088/0256-307X/27/6/067303
  
  
  180. D. N. Dybtsev, M. P. Yutkin, D. G. Samsonenko, V. P. Fedin, A. L. Nuzhdin, A. A. Bezrukov, K. P. Bryliakov, E. P. Talsi, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, O. S. Subbotin, and V. R. Belosludov
  	Modular Homochiral Porous Coordination Polymers: Rational Design, Enantioselective Guest Exchange Sorption and Ab Initio Calculations of Host-Guest Interactions
  	Chem. Eur. J., 16 (2010) 10348-10356. https://doi.org/10.1002/chem.201000522
  
  
  181. L.-P. Yao, Z. Zeng, H. Mizuseki, and Y. Kawazoe
  	Effects of Rotating Magnetic Fields on Thermocapillary Flow: Comparison of the Infinite and the Φ1-Φ2 Models
  	Int. J. Therm. Sci., 49 (2010) 2413-2418. https://doi.org/10.1016/j.ijthermalsci.2010.07.017
  
  
  182. N. S. Venkataramanan, R. V. Belosludov, R. Note, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Theoretical Investigation on the Alkali-Metal Doped BN Fullerene as a Material for Hydrogen Storage
  	Chem. Phys., 377 (2010) 54-59. https://doi.org/10.1016/j.chemphys.2010.08.015
  
  
  183. S. U. Lee, H. Mizuseki, and Y. Kawazoe
  	Rigid Adamantane Tripod Linkage for Well-defined Conductance of a Single-molecule Junction
  	Phys. Chem. Chem. Phys., 12 (2010) 11763-11769. https://doi.org/10.1039/C001400A
  
  
  184. A. Ranjbar, M. S. Bahramy, M. Khazaei, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of Structural Stability, Magnetism, and Hyperfine Coupling in Hydrogen Clusters Adsorbed on Graphene
  	Phys. Rev. B, 82 (2010) 165446. https://doi.org/10.1103/PhysRevB.82.165446
  
  
  185. S. Ahadian, H. Mizuseki, and Y. Kawazoe
  	On the Kinetics of the Capillary Imbibition of a Simple Fluid through a Designed Nanochannel using the Molecular Dynamics Simulation Approach
  	Journal of Colloid and Interface Science, 352 (2010) 566-572. https://doi.org/10.1016/j.jcis.2010.09.011
  
  
  186. C.-Y. Chung, R. Yaokawa, H. Mizuseki, S. Uda, and Y. Kawazoe
  	First Principles Calculation of La3Ta0.5Ga5.5O14 Crystal with Acceptor-like Intrinsic Point Defects
  	J. Appl. Phys., 108 (2010) 113505. https://doi.org/10.1063/1.3514008
  
  
  187. S. U. Lee, H. Mizuseki, and Y. Kawazoe
  	Electron Transport Characteristics of One-Dimensional Heterojunctions with Multi-Nitrogen-Doped Capped Carbon Nanotubes
  	Nanoscale, 2 (2010) 2758-2764. https://doi.org/10.1039/C0NR00411A
  
  
  188. K. Shida, R. Sahara, M. N. Tripathi, H. Mizuseki, and Y. Kawazoe
  	Conductivity Percolation on a Cubic Lattice with Two Different Sizes of Particles
  	Mater. Trans., 52 (2011) 108-111. https://doi.org/10.2320/matertrans.M2010310
  
  
  189. T. M. Inerbaev, F.-L. Gu, H. Mizuseki, and Y. Kawazoe
  	Theoretical Study of Solvent Effect on the Structure, First Electronic Excited State, and Nonlinear Optical Properties of Substituted Stilbazolium Cations
  	Int. J. Quantum Chem., 111 (2011) 780-787. https://doi.org/10.1002/qua.22882
  
  
  190. N. S. Venkataramanan, A. Suvitha, H. Nejo, H. Mizuseki, and Y. Kawazoe
  	Electronic Structures and Spectra of Symmetric Meso-Substituted Porphyrin: DFT and TDDFT-PCM Investigations
  	Int. J. Quantum Chem., 111 (2011) 2340-2351. https://doi.org/10.1002/qua.22519
  
  
  191. M. Souissi, R. V. Belosludov, O. S. Subbotin, H. Mizuseki, Y. Kawazoe, and V. R. Belosludov
  	Thermodynamic Stability of C3H8 Hydrate of Cubic Structure IV using Lattice Dynamics
  	J. Incl. Phenom. Macrocycl. Chem., 69 (2011) 281-286. https://doi.org/10.1007/s10847-010-9845-x
  
  
  192. S. Ahadian, H. Mizuseki, and Y. Kawazoe
  	Effects of Hydration Level, Temperature, Side Chain and Backbone Flexibility of the Polymer on the Proton Transfer in Short-side-chain Perfluorosulfonic Acid Membranes at Low Humidity Conditions
  	J. Membrane Sci., 369 (2011) 339-349. https://doi.org/10.1016/j.memsci.2010.12.011
  
  
  193. I. Takahashi, N. Usami, H. Mizuseki, Y. Kawazoe, G. Stokkan, and K. Nakajima
  	Impact of Type of Crystal Defects in Multicrystalline Si on Electrical Properties and Interaction with Impurities
  	J. Appl. Phys., 109 (2011) 033504. https://doi.org/10.1063/1.3544208
  
  
  194. L.-P. Yao, Z. Zeng, X. Li, J.-Q. Chen, H. Mizuseki, and Y. Kawazoe
  	Effects of Rotating Magnetic Fields on Thermocapillary Flow in a Floating Half-Zone
  	J. Cryst. Growth, 316 (2011) 177-184. https://doi.org/10.1016/j.jcrysgro.2010.12.065
  
  
  195. S. U. Lee, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Electron Transport Characteristics of Organic Molecule Encapsulated Carbon Nanotubes
  	Nanoscale, 3 (2011) 1773-1779. https://doi.org/10.1039/C0NR00757A
  
  
  196. Y.-Y. Liang, H. Chen, H. Mizuseki, and Y. Kawazoe
  	Gate-controlled Current and Inelastic Electron Tunneling Spectrum of Benzene: A Self-consistent Study
  	J. Chem. Phys., 134 (2011) 144113. https://doi.org/10.1063/1.3571475
  
  
  197. V. J. Surya, K. Iyakutti, V. P. Venkatesh, H. Mizuseki, and Y. Kawazoe
  	First Principles Investigation on Carbon Nanostructures Functionalized with Borane: An Analysis on their Hydrogen Storage Capacity
  	Physica E, 43 (2011) 1528-1534. https://doi.org/10.1002/pssb.201046532
  
  
  198. V. J. Surya, K. Iyakutti, N. S. Venkataramanan, H. Mizuseki, and Y. Kawazoe
  	Single Walled Carbon Nanotubes Functionalized with Hydrides as Potential Hydrogen Storage Media: A Survey of Intermolecular Interactions
  	Phys. Status Solidi B, 248 (2011) 2147-2158. https://doi.org/10.1002/pssb.201046532
  
  
  199. K. Shida, R. Sahara, M. N. Tripathi, H. Mizuseki, and Y. Kawazoe
  	Conductivity Percolation on a Cubic Lattice with Core-Shell Particles
  	Mater. Trans., 52 (2011) 1259-1262. https://doi.org/10.2320/matertrans.M2010412
  
  
  200. C.-Y. Chung, R. Yaokawa, H. Mizuseki, and Y. Kawazoe
  	Atomistic Configurational Effects on Piezoelectric Properties of La3Ta0.5Ga5.5O14 and a New Piezoelectric Crystal Design
  	Acta Materialia, 59 (2011) 6473-6479. https://doi.org/10.1016/j.actamat.2011.07.011
  
  
  201. Q. Peng, G. Chen, L. J. Kang, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of the H2 Splitting Processes on Pure and Transition-metal-doped Al (111) Surfaces
  	Int. J. Hydrogen Energy, 36 (2011) 12742-12752. https://doi.org/10.1016/j.ijhydene.2011.07.052
  
  
  202. D.-D. Wu, F. Jiang, G. Yin, H. Chen, Y.-Y. Liang, H. Mizuseki, and Y. Kawazoe
  	Hydrogenation-chain-opened Conductive Channels in Zigzag Graphene Nanoribbons
  	J. Appl. Phys., 110 (2011) 033712. https://doi.org/10.1063/1.3614496
  
  
  203. V. J. Surya, K. Iyakutti, H. Mizuseki, and Y. Kawazoe
  	First Principles Study on Desorption of Chemisorbed Hydrogen Atoms from Single-walled Carbon Nanotubes under External Electric Field
  	Int. J. Hydrogen Energy, 36 (2011) 13645-13656. https://doi.org/10.1016/j.ijhydene.2011.08.015
  
  
  204. G. Chen, S. J. Li, Y. Su, V. Wang, H. Mizuseki, and Y. Kawazoe
  	Improved Stability and Catalytic Properties of Au16 Cluster Supported on Graphane
  	J. Phys. Chem. C, 115 (2011) 20168-20174. https://doi.org/10.1021/jp207685x
  
  
  205. M. H. Mahyuddin, R. V. Belosludov, M. Khazaei, H. Mizuseki, and Y. Kawazoe
  	Effects of Alkali Adatom on CO and H2S Adsorptions on Fe(100) Surface: A Density Functional Theory Study
  	J. Phys. Chem. C, 115 (2011) 23893-23901. https://doi.org/10.1021/jp2071452
  
  
  206. K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Controlling 3D Percolation Threshold of Conductor-Insulator Composites by Changing the Granular Size of Conductors
  	Mater. Trans., 52 (2011) 2216-2219. https://doi.org/10.2320/matertrans.M2011176
  
  
  207. S. Ahadian, H. Mizuseki, and Y. Kawazoe
  	A First-Principles Study on Water Flow through Single-Walled Carbon Nanotubes using Artificial Neural Network Method
  	J. Nanosci. Nanotechnol. 11 (2011) 10227-10233. https://doi.org/10.1166/jnn.2011.5006
  
  
  208. C.-Y. Chung, R. Yaokawa, H. Mizuseki, and Y. Kawazoe
  	First Principles Calculations of Oxygen Vacancy in Langatate Crystal
  	Solid State Ionics, 206 (2012) 1-6. https://doi.org/10.1016/j.ssi.2011.10.027
  
  
  209. C.-Y. Chung, R. Yaokawa, H. Mizuseki, and Y. Kawazoe
  	GW Calculations on La3Ta0.5Ga5.5O14 with Oxygen Vacancies at Non-equivalent Sites
  	Comput. Mater. Sci., 54 (2012) 43-47. https://doi.org/10.1166/jnn.2011.5006
  
  
  210. V. Wang, H. Mizuseki, H. P. He, G. Chen, S. L. Zhang, and Y. Kawazoe
  	Calcium-decorated Graphene for Hydrogen Storage: A van der Waals Density Functional Study
  	Comput. Mater. Sci., 55 (2012) 180-185. https://doi.org/10.1016/j.commatsci.2011.12.006
  
  
  211. R. V. Belosludov, R. K. Zhdanov, O. S. Subbotin, H. Mizuseki, M. Souissi, Y. Kawazoe, and V. R. Belosludov
  	Theoretical Modelling of the Phase Diagrams of Clathrate Hydrates for Hydrogen Storage Applications
  	Mol. Sim., 38 (2012) 773-780. https://doi.org/10.1080/08927022.2011.654204
  
  
  212. H. Abe, R. Note, H. Mizuseki, Y. Kawazoe, J. Habasaki, and I. Tomita
  	Thermal Behavior of Caged Silsesquioxane (POSS) Studied by Molecular Dynamics Simulations
  	J. Inorg. Organomet. Polym. Mater., 22 (2012) 845-851. https://doi.org/10.1007/s10904-011-9637-9
  
  
  213. V. Wang, N. Ma, H. Mizuseki, and Y. Kawazoe
  	First-principles Study of Intrinsic Defect Properties in Hexagonal BN Bilayer and Monolayer
  	Solid State Commun., 152 (2012) 816-820. https://doi.org/10.1016/j.ssc.2012.01.034
  
  
  214. L. Yao, Z. Zeng, J. Chen, L. Li, H. Mizuseki, and Y. Kawazoe
  	Investigation of Convection Control under the Non-uniform RMF in a Liquid Bridge
  	Procedia Engineering, 31 (2012) 659-664. https://doi.org/10.1016/j.proeng.2012.01.1082
  
  
  215. H. B. Wang, S. J. Li, S. L. Xiu, L. Gong, G. Chen, H. Mizuseki, and Y. Kawazoe
  	Insight into the Vertical Detachment Energy Oscillation of NanC60- Clusters
  	J. Chem. Phys., 136 (2012) 174314. https://doi.org/10.1063/1.4712219
  
  
  216. M. N. Tripathi, K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First-principles Analysis of Structural and Opto-electronic Properties of Indium Tin Oxide
  	J. Appl. Phys., 111 (2012) 103110. https://doi.org/10.1063/1.4719980
  
  
  217. V. J. Surya, K. Iyakutti, H. Mizuseki, and Y. Kawazoe
  	Tuning Electronic Structure of Graphene: A First-Principles Study
  	IEEE Trans. Nanotech., 11 (2012) 534-541. https://doi.org/10.1109/TNANO.2011.2182358
  
  
  218. K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Controlling the Percolation Threshold of Conductor-Insulator Composites in a 2D Triangular Lattice by Introducing Binary Size Distributions of Conductor Particles
  	Mater. Trans., 53 (2012) 1301-1304. https://doi.org/10.2320/matertrans.M2012029
  
  
  219. R. V. Belosludov, H. Mizuseki, M. Souissi, Y. Kawazoe, J. Kudoh, O. S. Subbotin, T. Adamova, and V. R. Belosludov
  	An Atomistic Level Description of Guest Molecule Effect on the Formation of Hydrate Crystal Nuclei by Ab Initio Calculations
  	J. Str. Chem. 53 (2012) 619-626. https://doi.org/10.1134/S0022476612040014
  
  
  220. O. S. Subbotin, T. P. Adamova, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, and V. R. Belosludov
  	Theoretical Investigation of Ozone Hydrate Formation Conditions
  	J. Str. Chem. 53 (2012) 627-633. https://doi.org/10.1134/S0022476612040026
  
  
  221. V. J. Surya, K. Iyakutti, H. Mizuseki, and Y. Kawazoe
  	Modification of Graphene as Active Hydrogen Storage Medium by Strain Engineering
  	Comput. Mater. Sci., 65 (2012) 144-148. https://doi.org/10.1016/j.commatsci.2012.07.016
  
  
  222. L. Yao, Z. Zeng, Y. Zhang, Z. Qiu, H. Mizuseki, and Y. Kawazoe
  	Three-dimensional Unsteady Thermocapillary Flow under Rotating Magnetic Field
  	Crystal Research and Technology, 47 (2012) 816-823. https://doi.org/10.1002/crat.201200029
  
  
  223. G. Qin, H. Chen, H. Mizuseki, and Y. Kawazoe
  	Transport in Quantum Spin Hall Phase of Graphene Nanoribbons
  	J. Appl. Phys., 112 (2012) 063713. https://doi.org/10.1063/1.4754427
  
  
  224. M. N. Tripathi, M. S. Bahramy, K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Optoelectronic and Magnetic Properties of Mn-doped Indium Tin Oxide: A First-principles Study
  	J. Appl. Phys., 112 (2012) 073105. https://doi.org/10.1063/1.4757036
  
  
  225. Y. Liang, V. Wang, H. Mizuseki, and Y. Kawazoe
  	Band Gap Engineering of Silicene Zigzag Nanoribbons with Perpendicular Electric Fields: A Theoretical Study
  	J. Phys.: Condens. Matter 24 (2012) 455302. https://doi.org/10.1088/0953-8984/24/45/455302
  
  
  226. N. S. Venkataramanan, S. Ambigapathy, H. Mizuseki, and Y. Kawazoe
  	Theoretical Prediction of the Complexation Behaviors of Antitumor Platinum Drugs with Cucurbiturils
  	J. Phys. Chem. B, 116 (2012) 14029-14039. https://doi.org/10.1021/jp3098044
  
  
  227. H.-Q. Xie, Z. Zeng, L.-Q. Zhang, G.-Y. Liang, H. Mizuseki, and Y. Kawazoe
  	Multi-relaxation-time Lattice Boltzmann Front Tracking Method for Two-phase Flow with Surface Tension
  	Chinese Phys. B., 21 (2012) 124703. https://doi.org/10.1088/1674-1056/21/12/124703
  
  
  228. K. Shida, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Controlling 3D Percolation Threshold of Conductor-Insulator Composites by Changing the Granular Size of Insulators
  	Mater. Trans., 54 (2013) 110-113. https://doi.org/10.2320/matertrans.M2012227
  
  
  229. J.-T. Wang, C. Chen, H. Mizuseki, and Y. Kawazoe
  	Kinetic Origin of Divergent Decompression Pathways in Silicon and Germanium
  	Phys. Rev. Lett., 110 (2013) 165503. https://doi.org/10.1103/PhysRevLett.110.165503
  
  
  230. H. Mei, Z. Zeng, Z. Qiu, L. Li, L. Yao, H. Mizuseki, and Y. Kawazoe
  	Numerical Simulation of Crucible Rotation in High-temperature Solution Growth Method using a Fourier-Legendre Spectral Element Method
  	International Journal of Heat and Mass Transfer, 64 (2013) 882-891. https://doi.org/10.1016/j.ijheatmasstransfer.2013.05.018
  
  
  231. N. S. Venkataramanan, A. Suvitha, H. Mizuseki, and Y. Kawazoe
  	A Theoretical Study of the Effects of Transition Metal Dopants on the Adsorption and Dissociation of Hydrogen on Nickel Clusters
  	Int. J. Quantum Chem., 113 (2013) 1940-1948. https://doi.org/10.1002/qua.24418
  
  
  232. R. Sahara, H. Mizuseki, M. H. F. Sluiter, K. Ohno, and Y. Kawazoe
  	Effect of a Nickel Dimer on the Dissociation Dynamics of a Hydrogen Molecule
  	RSC Advances, 3 (2013) 12307-12312. https://doi.org/10.1039/C3RA40928G
  
  
  233. V. Wang, C.-Y. You, H.-P. He, D.-M. Ma, H. Mizuseki, and Y. Kawazoe
  	Roles of Oxygen Vacancy on Ferromagnetism in Ni Doped In2O3: A Hybrid Functional Study
  	J. Magn. Magn. Mater., 348 (2013) 55-60. https://doi.org/10.1016/j.jmmm.2013.08.001
  
  
  234. R. V. Belosludov, Y. Y. Bozhko, O. S. Subbotin, V. R. Belosludov, H. Mizuseki, Y. Kawazoe, and V. M. Fomin
  	Stability and Composition of Helium Hydrates Based on Ices Ih and II at Low Temperatures
  	J. Phys. Chem. C, 118 (2014) 2587-2593. https://doi.org/10.1021/jp411241s
  
  
  235. R. Lavanya, V. J. Surya, I. Lakshmi, K. Iyakutti, V. Vasu, H. Mizuseki, and Y. Kawazoe
  	Hydrogen Storage in TiO2 Functionalized (10, 10) Single Walled Carbon Nanotube (SWCNT) - First Principles Study
  	Int. J. Hydrogen Energy, 39 (2014) 4973-4980. https://doi.org/10.1016/j.ijhydene.2014.01.048
  
  
  236. Hung Q. Pham, Toan Mai, Nguyen-Nguyen Pham-Tran, Y. Kawazoe, H. Mizuseki, and Duc Nguyen-Manh
  	Engineering of Band Gap in Metal-Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation
  	J. Phys. Chem. C, 118 (2014) 4567-4577. https://doi.org/10.1021/jp405997r
  
  
  237. Minwoong Joe, Young-Kyu Han, Kwang-Ryeol Lee, H. Mizuseki, and Seungchul Kim
  	An Ideal Polymeric C60 Coating on a Si Electrode for Durable Li-ion Batteries
  	Carbon 77 (2014) 1140-1147. https://doi.org/10.1016/j.carbon.2014.06.049
  
  
  238. R. V. Belosludov, R. K. Zhdanov, O. S. Subbotin, H. Mizuseki, Y. Kawazoe, and V. R. Belosludov
  	Theoretical Study of Hydrogen Storage in Binary Hydrogen-methane Clathrate Hydrates
  	J. Renewable Sustainable Energy 6 (2014) 053132. https://doi.org/10.1063/1.4899075
  
  
  239. L. Zhang, Z. Zeng, H. Xie, Y. Zhang, Y. Lu, A. Yoshikawa, H. Mizuseki, and Y. Kawazoe
  	A Comparative Study of Lattice Boltzmann Models for Incompressible Flow
  	Comput. Math. Appl., 68 (2014) 1446-1466. https://doi.org/10.1016/j.camwa.2014.09.010
  
  
  240. S. V. J. Yuvaraj, O. S. Subbotin, R. V. Belosludov, V. R. Belosludov, K. Kanie, K. Funaki, A. Muramatsu, T. Nakamura, H. Mizuseki, and Y. Kawazoe
  	Theoretical Evaluation on Solubility of Synthesized Task Specific Ionic Liquids in Water
  	J. Mol. Liq., 200 (2014) 232-237. https://doi.org/10.1016/j.molliq.2014.10.028
  
  
  241. V. Wang, W. Xiao, L.-J. Kang, R.-J. Liu, H. Mizuseki, and Y. Kawazoe
  	Sources of n-type Conductivity in GaInO3
  	J. Phys. D: Appl. Phys., 48 (2015) 015101. https://doi.org/10.1088/0022-3727/48/1/015101
  
  
  242. Pooja Srivastava, K. P. S. S. Hembram, H. Mizuseki, Kwang-Ryeol Lee, Sang Soo Han, and Seungchul Kim
  	Tuning the Electronic and Magnetic Properties of Phosphorene by Vacancies and Adatoms
  	J. Phys. Chem. C, 119 (2015) 6530-6538. https://doi.org/10.1021/jp5110938
  
  
  243. Pooja Srivastava, Mincheol Shin, Kwang-Ryeol Lee, H. Mizuseki, and Seungchul Kim
  	The Schottky Barrier Modulation at PtSi/Si Interface by Strain and Structural Deformation
  	AIP Advances, 5 (2015) 087109. https://doi.org/10.1063/1.4928323
  
  
  244. N. S. Venkataramanan, A. Suvitha, H. Mizuseki, and Y. Kawazoe
  	Computational Study on the Interactions of Mustard Gas with Cucurbituril Macrocycles
  	Int. J. Quantum Chem., 115 (2015) 1515-1525. https://doi.org/10.1002/qua.24964
  
  
  245. Jisun Han, Soonjae Lee, Keunsu Choi, Jinhong Kim, Daegwon Ha, Chang-Gu Lee, Byungryul An, Sang-Hyup Lee, H. Mizuseki, Jae-Woo Choi, and Shinhoo Kang
  	Effect of Nitrogen Doping on Titanium Carbonitride-derived Adsorbents used for Arsenic Removal
  	J. Hazard. Mater., 302 (2016) 375-385. https://doi.org/10.1016/j.jhazmat.2015.10.001
  
  
  246. Avanish Mishra, Pooja Srivastava, H. Mizuseki, Kwang-Ryeol Lee, and Abhishek K. Singh
  	Isolation of Pristine MXene from Nb4AlC3 MAX Phase: A First-Principles Study
  	Phys. Chem. Chem. Phys., 18 (2016) 11073-11080. https://doi.org/10.1039/C5CP07609A
  
  
  247. J.-T. Wang, Changfeng Chen, Han-Dong Li, H. Mizuseki, and Y. Kawazoe
  	Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp2 Hybrid Networks
  	Sci. Rep., 6 (2016) 24665. https://doi.org/10.1038/srep24665
  
  
  248. Pooja Srivastava, Avanish Mishra, H. Mizuseki, Kwang-Ryeol Lee, and Abhishek K. Singh
  	Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti3C2 MXene
  	ACS Appl. Mater. Interfaces, 8 (2016) 24256-24264. https://doi.org/10.1021/acsami.6b08413
  
  
  249. Young-Jin Ko, Keunsu Choi, Soonjae Lee, Jung-Min Cho, Heon-Jin Choi, Seok Won Hong, Jae-Woo Choi, H. Mizuseki, and Wook-Seong Lee
  	Chromate Adsorption Mechanism on Nanodiamond-derived Onion-like Carbon
  	J. Hazard. Mater., 320 (2016) 368-375. https://doi.org/10.1016/j.jhazmat.2016.08.041
  
  
  250. Avanish Mishra, Pooja Srivastava, Abel Carreras, Isao Tanaka, H. Mizuseki, Kwang-Ryeol Lee, and Abhishek K. Singh
  	Atomistic Origin of Phase Stability in Oxygen Functionalized MXene: A Comparative Study
  	J. Phys. Chem. C, 121 (2017) 18947-18953. https://doi.org/10.1021/acs.jpcc.7b06162
  
  
  251. Young-Jin Ko, Keunsu Choi, Jun-Yong Kim, Inho Kim, Doo Seok Jeong, Heon-Jin Choi, H. Mizuseki, and Wook-Seong Lee
  	Onion-like Carbon as Dopant/Modification-free Electrocatalyst for [VO]2+/[VO2]+ Redox Reaction: Performance-control Mechanism
  	Carbon, 127 (2018) 31-40. https://doi.org/10.1016/j.carbon.2017.10.073
  
  
  252. J.-T. Wang, Changfeng Chen, H. Mizuseki, and Y. Kawazoe
  	New Carbon Allotropes in sp+sp3 Bonding Networks Consisting of C8 Cubes
  	Phys. Chem. Chem. Phys., 20 (2018) 7962-7967. https://doi.org/10.1039/C7CP08380G
  
  
  253. Zhen-Zhen Li, Jia Chen, Simin Nie, Lifang Xu, H. Mizuseki, Hongming Weng, and Jian-Tao Wang
  	Orthorhombic Carbon oC24: A Novel Topological Nodal Line Semimetal
  	Carbon, 133 (2018) 39-43. https://doi.org/10.1016/j.carbon.2018.03.003
  
  
  254. Babu Ram and H. Mizuseki
  	Tetrahexcarbon: A Two-dimensional Allotrope of Carbon
  	Carbon, 137 (2018) 266-273. https://doi.org/10.1016/j.carbon.2018.05.034
  
  
  255. Arunkumar Chitteth Rajan, Avanish Mishra, Swanti Satsangi, Rishabh Vaish, H. Mizuseki, Kwang-Ryeol Lee, and Abhishek K. Singh
  	Machine-Learning Assisted Accurate Band Gap Predictions of Functionalized MXene
  	Chem. Mater., 30 (2018) 4031-4038. https://doi.org/10.1021/acs.chemmater.8b00686
  
  
  256. Young-Jin Ko, Keunsu Choi, Soonjae Lee, Kyung-Won Jung, Seokwon Hong, H. Mizuseki, Jae-Woo Choi, and Wook-Seong Lee
  	Strong Chromate-adsorbent based on Pyrrolic Nitrogen Structure: An Experimental and Theoretical Study on the Adsorption Mechanism
  	Water Research, 145 (2018) 287-296. https://doi.org/10.1016/j.watres.2018.08.033
  
  
  257. Zhen-Zhen Li, Jian-Tao Wang, H. Mizuseki, and Changfeng Chen
  	Computational Discovery of a New Rhombohedral Diamond Phase
  	Phys. Rev. B, 98 (2018) 094107. https://doi.org/10.1103/PhysRevB.98.094107
  
  
  258. Avanish Mishra, Swanti Satsangi, Arunkumar Chitteth Rajan, H. Mizuseki, Kwang-Ryeol Lee, and Abhishek K. Singh
  	Accelerated Data-Driven Accurate Positioning of the Band Edges of MXenes
  	J. Phys. Chem. Lett., 10 (2019) 780-785. https://doi.org/10.1021/acs.jpclett.9b00009
  
  
  259. Kun Bu, Jian-Tao Wang, Zhen-Zhen Li, H. Mizuseki, and Y. Kawazoe
  	A Superhard Orthorhombic Carbon with all Six-membered-ring in sp3 Bonding Networks
  	Phys. Lett. A, 383 (2019) 2809-2812. https://doi.org/10.1016/j.physleta.2019.05.051
  
  
  260. Xiaowei Li, H. Mizuseki, Sung Jin Pai, and Kwang-Ryeol Lee
  	Reactive Molecular Dynamics Simulation of the Amorphous Carbon Growth: Effect of the Carbon Triple Bonds
  	Comput. Mater. Sci., 169 (2019) 109143. https://doi.org/10.1016/j.commatsci.2019.109143
  
  
  261. Babu Ram and H. Mizuseki
  	C568: A New Two-dimensional sp2-sp3 Hybridized Allotrope of Carbon
  	Carbon, 158 (2020) 827-835. https://doi.org/10.1016/j.carbon.2019.11.062
  
  
  262. Babu Ram and H. Mizuseki
  	Cmme-SnS: A Two-dimensional Tin Sulfide Nanosheet
  	J. Mater. Chem. A, 8 (2020) 21219-21226. https://doi.org/10.1039/D0TA05598K
  
  
  263. Jian-Tao Wang, Changfeng Chen, and H. Mizuseki
  	Body Centered Cubic Carbon BC14: An All-sp3 Bonded Full-fledged Pentadiamond
  	Phys. Rev. B, 102 (2020) 184106. https://doi.org/10.1103/PhysRevB.102.184106
  
  
  264. H. Mizuseki, Jessiel Siaron Gueriba, Melvin John F. Empizo, N. Sarukura, Y. Kawazoe, and K. Ohkawa
  	Atomistic Origin of Compositional Pulling Effect in Wurtzite (B, Al, In)xGa1-xN: A First-principles Study
  	J. Appl. Phys., 130 (2021) 035704. https://doi.org/10.1063/5.0050102
  
  
  265. Vei Wang, Gang Tang, Ya-Chao Liu, Ren-Tao Wang, H. Mizuseki, Yoshiyuki Kawazoe, Jun Nara, and Wen Tong Geng
  	High-Throughput Computational Screening of Two-Dimensional Semiconductors
  	J. Phys. Chem. Lett., 13 (2022) 11581-11594. https://doi.org/10.1021/acs.jpclett.2c02972
  
  
  266. H. Mizuseki, R. Sahara, and K. Hongo
  	Order-disorder Competition in Equiatomic 3d-transition-metal Quaternary Alloys: Phase Stability and Electronic Structure
  	Sci. Technol. Adv. Mater.: Methods, 3 (2023) 2153632. https://doi.org/10.1080/27660400.2022.2153632
  
  
  267. Jessiel Siaron Gueriba, H. Mizuseki, Melvin John F. Empizo, Kohei Yamanoi, Nobuhiko Sarukura, Eiichi Tamiya, Yoshiyuki Kawazoe, Kazuaki Akaiwa, Isao Takahashi, and Akira Yoshikawa
  	Formation Energy Crossings in Ga2O3-Al2O3 Quasibinary System: Ordered Structures and Phase Transitions in (AlxGa1-x)2O3
  	Jpn. J. Appl. Phys., 62 (2023) 065502. https://doi.org/10.35848/1347-4065/acd42c
  
  
  268. Jessiel Siaron Gueriba, H. Mizuseki, Marilou Cadatal-Raduban, Nobuhiko Sarukura, Yoshiyuki Kawazoe, Yosuke Nagasawa, Akira Hirano, and Hiroshi Amano
  	Metastable Atomic-ordered Configurations for Al1/2Ga1/2N Predicted by Monte–Carlo Method based on First-Principles Calculations
  	J. Phys.: Condens. Matter, 36 (2024) 135001. https://doi.org/10.1088/1361-648X/ad1137
  
  
  269. H. Mizuseki, Jessiel Siaron Gueriba, Marilou Cadatal-Raduban, Nobuhiko Sarukura, Eiichi Tamiya, and Yoshiyuki Kawazoe
  	Ordered Phases in Ternary Wurtzite Group-III Nitrides: A First-principles Study
  	J. Appl. Phys., 135 (2024) 145701. https://doi.org/10.1063/5.0202068
  
  
  
  
  
  
  

  Reviews, Book Chapters, Non-SCI, Non-SCIE Journal Articles, and Others

  1. K. Suzuki, T. Fukunaga, K. Shibata, T. Otomo, and H. Mizuseki
  	Short- and Medium-Range Structure Characteristics of Amorphous Alloys
  	Thermodynamics of Alloy Formation, pp.125-142, 
  	Edited by Y. A. Chang and F. Sommer, The Minerals, Metals and Materials Society, 1997.
  
  
  2. H. Mizuseki, M. Ishihara, X. Hu, Y. Kawazoe, and N. Ohta
  	Magnetic Multi-Valued Magneto-Optical Recording Using Magnetic Anisotropic Artificial Lattices
  	J. Magn. Soc. Jpn., 20 (1996) Suppl. No. S1, p. 255-258.
  
  
  3. K. Ichinoseki, H. Mizuseki, Y. Kawazoe, K. Higashino, and T. Abe
  	Hydrodynamics Simulation of Shear Cell Experiment (in Japanese)
  	Information Bulletin of the Computer Center, Tohoku Univ. (SENAC), 29 (1996) 37-46.
  
  
  4. Y. Kawazoe, H. Mizuseki, and I. Yaegashi
  	Is Parallel Computer Really Applicable to Large Scale Computation? (in Japanese)
  	bit 29 (1997) 85-93.
  
  
  5. H. Mizuseki, K. Esfarjani, Z.-Q. Li, K. Ohno, Y. Akiyama, K. Ichinoseki, and Y. Kawazoe
  	Efficiency of Parallel Machine for Large-Scale Simulation in Computational Physics
  	Lecture Notes in Computer Science, 1336, High Performance Computing, pp.381-388
  	Edited by K. Joe, K. Araki, and M. Amamiya, Springer-Verlag, 1997.
  
  
  6. H. Mizuseki, R. Sahara, Z.-Q. Li, K. Ohno, and Y. Kawazoe
  	Program Tuning for Large-Scale Simulations in Computational Materials Science
  	Advances in Materials Research, 1, 
  	Mesoscopic Dynamics of Fracture, Computational Materials Design, pp.239-248
  	Edited by H. Kitagawa, T. Aihara, Jr. and Y. Kawazoe, 
  	Springer-Verlag, 1998.
  
  
  7. M. Ishihara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Self-Organized Magnetic Recording System
  	J. Magn. Soc. Jpn., 20 (1999) 667-669.
  
  
  8. H. Mizuseki, Y. Jin, J.-Z. Yu, and Y. Kawazoe
  	Cluster Growth in Cluster Beam Deposition Process by Direct Simulation Monte Carlo
  	J. Magn. Soc. Jpn., 20 (1999) Suppl. No. S1, p. 103-106.
  
  
  9. Z. Zeng, H. Mizuseki, K. Higashino, and Y. Kawazoe
  	Numerical Simulation of Oscillatory Thermocapillary Convection in Liquid Bridge
  	Proceedings of the Society of Photo-optical Instrumentation Engineers, 3792, 
  	Materials Research in Low Gravity II, pp.353-362
  	Edited by N. Ramachandran, Proceedings of SPIE, 1999.
  
  
  10. H. Mizuseki
  	On-line Journal (in Japanese)
  	Materia 38 (1999) 15-17.
  
  
  11. T. Kikuchi, Y. Someno, H. Mizuseki, T. Hirai, and Y. Kawazoe
  	Design of Step Index Type Optical Filter using Genetic Algorithm (in Japanese)
  	Functionally Gtaded Materials, 13 (1999) 20-24. J-GLOBAL
  
  
  12. Y. Kawazoe and H. Mizuseki
  	Life of a Supercomputer (in Japanese)
  	bit 33 (2001) 39-46.
  
  
  13. H. Mizuseki and Y. Kawazoe
  	What Useful Properties Clusters Have!
  	- Magic Behavior and Application to Magnetic Multi-valued Recording
  	Institute of Pure and Applied Physics Conference Series, 3 (2001) 150-153.
  
  
  14. C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe
  	Geometric and Electronic Structures of Neutral and Charged Tin Clusters (n=2-13)
  	Institute of Pure and Applied Physics Conference Series, 3 (2001) 154-157.
  
  
  15. A. A. Farajian, K. Esfarjani, H. Mizuseki, and Y. Kawazoe
  	Transport through Dimerized Ga and As Atomic Wires Deposited on Si(100) Substrate
  	Institute of Pure and Applied Physics Conference Series, 3 (2001) 172-174.
  
  
  16. H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov, A. A. Farajian, J.-T. Wang, H. Chen, and Y. Kawazoe
  	Simulation Study on Geometric and Electronic Structure of Photovoltaic Molecules
  	Organic and Polymeric Materials and Devices - Optical, Electrical and Optoelectronic Properties, pp.199-203, 
  	Edited by G. E. Jabbour, S. A. Carter, J. Kido, S.-T. Lee, and N. S. Sariciftci, Materials Research Society Symposium Proceedings Vol. 725. PDF
  
  
  17. Z. Zeng, J.-Q. Chen, H. Mizuseki, T. Shishido, K. Ichinoseki, and Y. Kawazoe
  	Marangoni Convection in the LiCaAlF6 Crystal Growth by the Czochralski Technique
  	J. Thermal Science, 11 (2002) 348-351. https://doi.org/10.1007/s11630-002-0048-7
  
  
  18. T. Shimomura, K. Ito, H. Mizuseki, R. V. Belosludovq`A. A. Farajianq`H. Chenq`and Y. Kawazoe
  	Realization of Coated Condutor for Nanotechnology by Conductive Polymer Covered by Cyclodextrins (in Japanese)
  	The Bulletin of the Nano Science and Technology 1 (2003) 67-71.
  
  
  19. H. Mizuseki, R. V. Belosludov, A. A. Farajian, N. Igarashi, J.-T. Wang, H. Chen, C. Majumder, S. Miura, and Y. Kawazoe
  	Molecular Orbital Analysis of Frontier Orbitals for Molecular Electronics: 
  	A Case Study of Unimolecular Rectifier and Photovoltaic Cell
  	Sci. Technol. Adv. Mater., 4 (2003) 377-382. https://doi.org/10.1016/S1468-6996(03)00061-5
  
  
  20. A. A. Farajian, B. I. Yakobson, H. Mizuseki, and Y. Kawazoe
  	Nanoswitch based on Nanotubes: Bent-nanotubes Transport
  	Int. J. Nanoscience, 3 (2004) 131-136. https://doi.org/10.1142/S0219581X04001900
  
  
  21. T. Hashizume, M. Fujimori, S. Heike, M. Ishibashi, T. Shimomura, K. Ito, Y. Terada, K. Miki, J. Nara, T. Ohno, H. Mizuseki, and Y. Kawazoe
  	Conductance Measurement of Molecular Nanowires Using Two-/Four-Probe Fine Electrodes Fabricated by SPM Nanofabrication (in Japanese)
  	The Bulletin of the Nano Science and Technology 3 (2004) 29-34.
  
  
  22. Y. Kawazoe and H. Mizuseki
  	Next-generation Device Design by Ab Initio Computer Simulation (in Japanese)
  	OYO BUTURI 74 (2005) 1033-1038. CiNii https://doi.org/10.11470/oubutsu.74.8_1033
  
  
  23. Y. Kawazoe, H. Mizuseki, R. V. Belosludov, and A. A. Farajian
  	Electron Transport in Nanostructured Systems - Ab initio Study,
  	in Handbook of Theoretical and Computational Nanotechnology, Volume 10: pp.211-238, 
  	Edited by M. Rieth and W. Schommers, American Scientific Publishers, 2006.
  
  
  24. A. A. Farajian, R. V. Belosludov, O. V. Pupysheva, H. Mizuseki, and Y. Kawazoe
  	Calculating Transport Properties of Nanometer-scale Systems: Nanodevice Applications of Carbon Nanotubes and Organic Molecules, pp.217-249, 
  	in Nanostructures - Fabrication and Analysis, 
  	Edited by H. Nejo, Springer-Verlag, Berlin, 2007.https://doi.org/10.1007/978-3-540-37578-4_6
  
  
  25. H. Mizuseki and Y. Kawazoe
  	Design of Interface between Organic Molecule and Metal Surface to Realize Molecular Devices (In Japanese)
  	MATERIALS INTEGRATION 20 (2007) 49-54.
  
  
  26. Z. Zeng, H. Mizuseki, and Y. Kawazoe
  	Oscillatory Convection of LiCaAlF6 Melt in Czochralski Model, pp.39-56, 
  	in Studies on Flow Instabilities in Bulk Crystal Growth, 
  	Edited by Alexander Gelfgat, Transworld Research Network, 2007.
  
  
  27. S. Saito, T. M. Inerbaev, H. Mizuseki, N. Igarashi, R. Note, and Y. Kawazoe
  	Terahertz Phonon in Organic Crystal Studied by the First-Principles Computation (In Japanese)
  	Journal of the Spectroscopical Society of Japan 57 (2008) 12-22. https://doi.org/10.5111/bunkou.57.12
  
  
  28. Y. Kawazoe, M. Sluiter, H. Mizuseki, K. Ichinoseki, A. Jain, K. Ohno, S. Ishii, H. Adachi, and H. Yamaguchi
  	Realization of a Computer Simulation Environment Based on ITBL and a Large Scale GW Calculation Performed on This Platform,
  	Lecture Notes in Computer Science, 4759, High Performance Computing, pp.427-433
  	Edited by J. Labarta, K. Joe, and T. Sato, Springer-Verlag, 2008.
  
  
  29. R. Sahara, H. Mizuseki, K. Ohno, and Y. Kawazoe
  	Thermodynamic Properties of Materials Using Lattice-Gas Models with Renormalized Potentials,
  	Advances in Materials Research, 9, 
  	Nano- and Micromaterials, pp.275-290
  	Edited by K. Ohno, M. Tanaka, J. Takeda, and Y. Kawazoe, Springer-Verlag, 2008.
  
  
  30. V. R. Belosludov, O. S. Subbotin, R. V. Belosludov, H. Mizuseki, Y. Kawazoe, and J. Kudoh
  	Thermodynamics and Hydrogen Storage Ability of Binary Hydrogen + Help Gas Clathrate Hydrate 
  	Int. J. Nanoscience, 8 (2009) 57-63. https://doi.org/10.1142/S0219581X0900589X
  
  
  31. R. V. Belosludov, N. S. Venkataramanan, H. Mizuseki, O. S. Subbotin, R. Sahara, V. R. Belosludov, and Y. Kawazoe,
  	Theories for Nanomaterials to Realize a Sustainable Future,
  	Handbook of Nanophysics, Chapter 2 (2010) pp. 2-1-2-24,
  	Edited by K. D. Sattler, CRC Press, Taylor&Francis Group. https://doi.org/10.1201/9781420075410
  
  
  32. R. Sahara, H. Mizuseki, and Y. Kawazoe
  	Materials Science based on Large Scale Simulation (in Japanese)
  	The Bulletin of the Nano Science and Technology, 9 (2011) 45-49.
  
  
  33. I. Lakshmi, D. Silambarasan, V. J. Surya, M. Rajarajeswari, K. Iyakutti, H. Mizuseki, and Y. Kawazoe
  	Computation of Interaction Potential of Adsorbates on Zigzag SWCNTS - Application to Functionalization and Hydrogen Storage
  	Int. J. Nanoscience, 10 (2011) 391-396. https://doi.org/10.1142/S0219581X11008125
  
  
  34. N. S. Venkataramanan, A. Suvitha, H. Mizuseki, and Y. Kawazoe
  	Functionalized Nanofullerenes for Hydrogen Storage: A Theoretical Perspective,
  	Handbook on Fullerene, Synthesis, Properties and Applications,
  	Edited by R. F. Verner and C. Benvegnu, Nova Science Pub. Inc.
  
  
  35. C.-Y. Chung, R. Yaokawa, H. Mizuseki, and Y. Kawazoe
  	Tantalum Vacancy Effects on Electrical Conductivity of La3Ta0.5Ga5.5O14 and Ba-based P321 Crystals
  	Key Engineering Materials 508 (2012) 325-330. https://doi.org/10.4028/www.scientific.net/KEM.508.325
  
  
  36. H. Mizuseki, R. Sahara, and Y. Kawazoe
  	First-principles Calculation on New Hydrogen Storage Nanomaterials (in Japanese)
  	The Bulletin of the Nano Science and Technology, 10 (2012) 79-83.
  
  
  37. R. V. Belosludov, H. Mizuseki, R. Sahara, Y. Kawazoe, O. S. Subbotin. R. K. Zhdanov and V. R. Belosludov,
  	Computational Materials Science and Computer-aided Materials Design and Processing
  	In: K.-M. Lee, J. Kauffman (eds). Handbook of Sustainable Engineering. Springer, New York, (2013) pp 1215-1247. https://doi.org/10.1007/978-1-4020-8939-8_108
  
  
  38. R. Sahara, H. Mizuseki, Marcel H.F. Sluiter, K. Ohno, and Y. Kawazoe
  	"Design of hydrogen storage materials using all-electron mixed-basis method"
  	Chapter in a book entitled
  	"Compilation of hydrogen utilization technology", volume 4,
  	publisher: New Technology and New Science (NTS publications)
  	pp 143-148. WWW
  
  
  39. T. Inerbaev, R. Sahara, H. Mizuseki, Y. Kawazoe, and T. Nakamura
  	Theoretical Modeling of Oxygen and Water Adsorption on Indium Oxide (111) Surface
  	In: Dmitri Kilin (eds). Photoinduced Processes at Surfaces and in Nanomaterials, (2015) pp 137-149. https://doi.org/10.1021/bk-2015-1196.ch006
  
  
  

  Patents

  United States Patent: 6,542,876
  Method for Producing Multilayered Optical Filters using a Genetic Algorithm and a Method for Operating the Genetic Algorithm
  Inventors: Toshihiro Kikuchi, Yoshihiro Someno, Toshio Hirai, Yoshiyuki Kawazoe, Hiroshi Mizuseki
  Assignee: Alps Electric Co., Ltd.
  Appl. No.: 535297
  Filed: March 24, 2000
  
  Patent: EP1092992
  A Method for Producing Multilayered Optical Filters, Comprising a Method for Operating a Genetic Algorithm
  Publication: 2001-04-18
  Applicant: Alps Electric Co., Ltd.
  Inventors: Yoshiyuki Kawazoe, Toshihiro Kikuchi, Toshio Hirai, Hiroshi Mizuseki, Yoshihiro Someno
  

  Awards

  August 10, 2017
  The Asian Consortium on Computational Materials Science, 
  ACCMS Mid-Career Award
  
  

  Presentations (International Conference)

  1. K. Shibata, H. Mizuseki, and K. Suzuki
  	A Neutron Scattering Study of Low-Energy Modes and Medium-Range Correlated Motions in Pd79Ge21 Alloy Glass
  	Fifth International Conference on the Structure of Non-Crystalline Materials, NCM5
  	(Sendai, Japan, September 2-6, 1991.)
  
  
  2. K. Shibata, H. Mizuseki, and K. Suzuki
  	Low-Energy Modes and Medium-Range Correlated Motions in Pd79Ge21 Alloy Glass
  	The Fifth International Symposium on Advanced Nuclear Energy Research
  	(JAERI, Mito, Japan, March 10-12, 1993.)
  
  
  3. H. Mizuseki, K. Shibata, and K. Suzuki
  	An Interpretation of the Low Energy Excitations on Pd79Ge21 Alloy Glass within the Soft-Potential Model
  	International Conference on Neutron Scattering (ICNS '94)
  	(Sendai International Center, Sendai, Japan, October 11-14, 1994.)
  
  
  4. H. Mizuseki, M. Ishihara, X. Hu, Y. Hashi, and Y. Kawazoe
  	Spin-Reorientation Transition in Superlattices by Large Scale Dynamic Simulation
  	The 117th Meeting of JIM
  	(Honolulu, HI, U.S.A., December 13-15, 1995.)
  
  
  5. H. Mizuseki, M. Ishihara, X. Hu, Y. Kawazoe, and N. Ohta
  	Magnetic Multi-Valued Recording by New Magnetic Configurations in 2D and 3D Artificial Lattices
  	INTERMAG'96
  	(Seattle, WA, U.S.A., April 9-12, 1996.)
  
  
  6. H. Mizuseki, M. Ishihara, X. Hu, Y. Kawazoe, and N. Ohta
  	Magnetic Multi-Valued Magneto-Optical Recording Using Magnetic Anisotropic Artificial Lattices
  	Magneto-Optical Recording International Symposium '96 (MORIS'96)
  	(Noordwijkerhout, The Netherlands, April 29 - May 2, 1996.)
  
  
  7. H. Mizuseki, K. Tanaka, K. Kikuchi, K. Ohno, and Y. Kawazoe
  	A New Model of DLA under High Magnetic Field
  	International Conference on Advanced Materials '97 / The European Materials Research Society'97
  	(Strasbourg, France, June 16-20, 1997.)
  
  
  8. H. Mizuseki and Y. Kawazoe (Invited)
  	Modelling of Multi-Valued Magneto-Optical Recording in 3D Artificial Lattices
  	International Symposium on High Density Magnetic Recording Medium
  	(Shanghai, China, June 22-24, 1997.)
  
  
  9. H. Mizuseki, K. Kikuchi, K. Tanaka, M. Ishihara, and Y. Kawazoe
  	Modelling of Multi-Valued Magneto-Optical Recording in Granular Materials
  	Magneto-Optical Recording International Symposium 
  	& International Symposium on Optical Memory '97 (Joint MORIS/ISOM'97),
  	(Yamagata, Japan, October 27-31, 1997.)
  
  
  10. H. Mizuseki, K. Esfarjani, Z.-Q. Li, K. Ohno, Y. Akiyama, K. Ichinoseki, and Y. Kawazoe
  	Efficiency of Parallel Machine for Large-Scale Simulation in Computational Physics
  	International Symposium on High Performance Computing'97, ISHPC'97
  	(Fukuoka, Japan, November 4-6, 1997.)
  
  
  11. H. Mizuseki and Y. Kawazoe
  	Cluster Growth in Cluster Beam Deposition Process by Direct Simulation Monte Carlo
  	Magneto-Optical Recording International Symposium '99 (MORIS'99)
  	(Monterey, CA, U.S.A., January 10-13, 1999.)
  
  
  12. H. Mizuseki and Y. Kawazoe
  	Study of an Electrochemical Deposition Process by Computer Simulation Based on Multiparticle Diffusive Aggregation
  	IUMRS-ICAM'99,
  	(Beijing, China, June 14-18, 1999.)
  
  
  13. Y. Jin, H. Mizuseki, J.-Z. Yu, and Y. Kawazoe
  	Direct Simulation Monte Carlo for Cluster Growth Process in Rarefied Gas
  	IUMRS-ICAM'99,
  	(Beijing, China, June 14-18, 1999.)
  
  
  14. H. Mizuseki, Y. Jin, Y. Kawazoe, and L. T. Wille
  	Magnetic Cluster Growth Processes by Direct Simulation Monte Carlo Method
  	44th MMM (Magnetism & Magnetic Materials)
  	(San Jose, CA, U.S.A., November 15-18, 1999.)
  
  
  15. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Nano-scale Cluster Growth and Deposition Process by Direct Simulation Monte Carlo Method
  	International Symposium on Research and Education in the 21st Century (ISRE2000),
  	International Workshop on Materials Design by Computer Simulation at Atom and Electron Level
  	(Sendai, Japan, August 18-19, 2000.)
  
  
  16. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Multiscale Simulation of Cluster Growth and Deposition Processes by Direct Simulation Monte Carlo Method
  	Fifth International Conference on Nanostructured Materials (NANO2000)
  	(Sendai, Japan, August 20-25, 2000.)
  
  
  17. R. V. Belosludov, H. Mizuseki, K. Ichinoseki, and Y. Kawazoe
  	Simulation Study on Polyaniline Covered with Cyclodextrins for Molecular Device
  	4th International Symposium on InterMaterials (IMA4)
  	(Osaka, Japan, February 6-7, 2001.)
  
  
  18. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Multiscale Simulation of Cluster Growth and Deposition Processes by Direct Simulation Monte Carlo Method
  	The European Materials Research Society'01 (E-MRS)
  	(Strasbourg, France, June 5-8, 2001.)
  
  
  19. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Multiscale Modeling on Cluster Deposited Thin Film
  	APS March Meeting 2002
  	(Indianapolis, IN, U.S.A., March 18-22, 2002.)
  
  
  20. H. Mizuseki, K. Hongo, Y. Kawazoe, and L. T. Wille
  	Hybrid Model Simulation on Cluster Growth and Deposition Processes
  	MRS Spring 2002
  	(San Francisco, CA, U.S.A., April 1-5, 2002.)
  
  
  21. H. Mizuseki, C. Majumder, R. V. Belosludov, A. Farajian, J.-T. Wang, H. Chen, and Y. Kawazoe
  	Simulation Study on Structure and Electrical Conductivity of Aromatic Molecules for Nanoscale Device
  	MRS Spring 2002
  	(San Francisco, CA, U.S.A., April 1-5, 2002.)
  
  
  22. H. Mizuseki, K. Niimura, C. Majumder, and Y. Kawazoe
  	Theoretical Study of the Alkyl Derivative C37H50N4O4 Molecule for Use as a Stable Molecular Rectifier: Geometric and Electronic Structures
  	The European Materials Research Society'02 (E-MRS)
  	(Strasbourg, France, June 18-21, 2002.)
  
  
  23. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Phthalocyanine - Fullerene Complex for a High Efficiency Photovoltaic Device Using Ab-Initio Electronic Structure Calculation
  	The European Materials Research Society'02 (E-MRS)
  	(Strasbourg, France, June 18-21, 2002.)
  
  
  24. H. Mizuseki (Invited)
  	Theoretical Study of Organic Molecule - Fullerene Mixture for a High Efficiency Photovoltaic Device
  	Shanghai International Nanotechnology Cooperation Symposium(SINCS) 2002
  	(Shanghai, China, July 30 - August 1, 2002.)
  
  
  25. R. V. Belosludov,H. Mizuseki, H. Sato, A. A. Farajian, and Y. Kawazoe
  	Isolated Molecular Wire based on Conducting Polymer Chain Encapsulated in Molecular Nanotube
  	Shanghai International Nanotechnology Cooperation Symposium(SINCS) 2002
  	(Shanghai, China, July 30 - August 1, 2002.)
  
  
  26. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study on Chlorin-Fullerene Supramolecular Complex for Photovoltaic Device
  	International Conference on Solid State Devices and Materials (SSDM2002)
  	(Nagoya, Japan, September 17-19, 2002.)
  
  
  27. H. Mizuseki, K. Niimura, C. Majumder, and Y. Kawazoe
  	Theoretical Study of a Donor - Spacer - Acceptor Structure Molecule for Use as a Stable Molecular Rectifier: Geometric and Electronic Structures
  	5th International Conference on Nano-Molecular Electronics (ICNME 2002)
  	(Kobe, Japan, December 10-12, 2002.)
  
  
  28. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of p-Conjugated Molecule - Fullerene Mixture for a High Efficiency Photovoltaic Device
  	6th Engineering Foundation Conference on Molecular-Scale Electronics
  	(Key West, FL, U.S.A., December 15-19, 2002.)
  
  
  29. H. Mizuseki, K. Niimura, C. Majumder, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Donor - Spacer - Acceptor Structure Molecule for Stable Molecular Rectifier
  	2003 Nanotechnology Conference and Trade Show, NanoTech2003
  	(San Francisco, CA, U.S.A., February 23-27, 2003.)
  
  
  30. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Organic Molecule - Fullerene Mixture for a High Efficiency Photovoltaic Device: Theoretical Study
  	2003 Nanotechnology Conference and Trade Show, NanoTech2003
  	(San Francisco, CA, U.S.A., February 23-27, 2003.)
  
  
  31. A. A. Farajian, B. I. Yakobson, H. Mizuseki, and Y. Kawazoe
  	Nano-sensors based on Nanotubes: Deformed Nanotubes Transport
  	2003 Nanotechnology Conference and Trade Show, NanoTech2003
  	(San Francisco, CA, U.S.A., February 23-27, 2003.)
  
  
  32. A. A. Farajian, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Effects of Gold Contacts on Transport through Benzene Molecule
  	2003 Nanotechnology Conference and Trade Show, NanoTech2003
  	(San Francisco, CA, U.S.A., February 23-27, 2003.)
  
  
  33. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study on Metal Porphyrin Chain for Use as a Nanoscale Device
  	APS March Meeting 2003
  	(Austin, TX, U.S.A., March 3-7, 2003.)
  
  
  34. H. Mizuseki, K. Niimura, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study of Donor - Spacer - Acceptor Structure Molecule for Molecular Rectifier
  	APS March Meeting 2003
  	(Austin, TX, U.S.A., March 3-7, 2003.)
  
  
  35. A. A. Farajian, B. I. Yakobson, H. Mizuseki, and Y. Kawazoe
  	Nano-sensors based on Nanotubes: Deformed Nanotubes Transport
  	APS March Meeting 2003
  	(Austin, TX, U.S.A., March 3-7, 2003.)
  
  
  36. A. A. Farajian, R. V. Belosludov, H. Mizuseki, and Y. Kawazoe
  	Effects of Gold Contacts on Transport through Benzene Molecule
  	APS March Meeting 2003
  	(Austin, TX, U.S.A., March 3-7, 2003.)
  
  
  37. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, C. Majumder, and Y. Kawazoe
  	Theoretical Study on Junction of Metal Porphyrin for Use as a Nanoscale Device
  	MRS Spring 2003
  	(San Francisco, CA, U.S.A., April 21-25, 2003.)
  
  
  38. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach on Aromatic Molecules for Nanoscale Device
  	The European Materials Research Society'03 (E-MRS)
  	(Strasbourg, France, June 10-13, 2003.)
  
  
  39. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study on Junctions in Porphyrin Chains for Nanoscale Devices
  	The European Materials Research Society'03 (E-MRS)
  	(Strasbourg, France, June 10-13, 2003.)
  
  
  40. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach to Nanoscale Devices: A Case Study of Molecular Wire
  	Nanoscience and Nanotechnology on Quantum Particles, NNQP2003
  	(Tokyo, Japan, December 15-17, 2003.)
  
  
  41. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach to Functional Molecules for Nanoscale Devices
  	Joint Conference of International Conference of Molecular Simulation (ICMS) and Computational Science Workshop 2004 (CSW2004), 
  	(Tsukuba, Japan, January 13-15, 2004.)
  
  
  42. H. Mizuseki (Invited)
  	Theoretical Study of Molecular Electronics: A Case Study of Unimolecular Rectifier using Porphyrin Polymer
  	IEEE Nanoscale Devices & System Integration, IEEE-NDSI
  	(Miami, FL, U.S.A., February 15-19, 2004.)
  
  
  43. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach for Nanoscale Conducting Wires
  	The European Materials Research Society'04 (E-MRS)
  	(Strasbourg, France, May 24-29, 2004.)
  
  
  44. H. Mizuseki, H. Baba, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Approach for Supramolecular Devices based on Phthalocyanine Dimer
  	The European Materials Research Society'04 (E-MRS)
  	(Strasbourg, France, May 24-29, 2004.)
  
  
  45. H. Mizuseki, Y. Kikuchi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Study on Junction of Metal Porphyrin Oligomer for Molecular Nanoelectronics
  	The European Materials Research Society'04 (E-MRS)
  	(Strasbourg, France, May 24-29, 2004.)
  
  
  46. A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Electronic Transport through Bent Carbon Nanotube Heterojunction for Nano-Sensors
  	The European Materials Research Society'04 (E-MRS)
  	(Strasbourg, France, May 24-29, 2004.)
  
  
  47. R. V. Belosludov, A. A. Farajian, H. Mizuseki, and Y. Kawazoe
  	Theoretical Study of Supramolecular Enamel Wire based on Cyclodextrin and Conducting Polymer
  	The European Materials Research Society'04 (E-MRS)
  	(Strasbourg, France, May 24-29, 2004.)
  
  
  48. H. Mizuseki and Y. Kawazoe (Invited)
  	Advanced Ab Initio Simulations Applied to Nanotechnology
  	The 3rd International Conference on Computational Modeling and Simulation of Materials (CIMTEC)
  	(Acireale (CT) Italy, May 30 - June 4, 2004.)
  
  
  49. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Ultra-fast Designing of Functional Materials for Molecular Devices by First Principles and Genetic Algorithm Approaches
  	The Second Conference of the Asian Consortium on Computational Materials Science (ACCMS-2)
  	(Novosibirsk, Russia, July 14-16, 2004.)
  
  
  50. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Genetic Algorithm Approach to Functional Molecules for Nanoscale Devices
  	International Conference on Solid State Devices and Materials (SSDM2004)
  	(Tokyo, Japan, September 15-17, 2004.)
  
  
  51. H. Mizuseki, H. Baba, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Approach for Transport Properties of Molecular Electronics based on Binuclear Phthalocyanine
  	Transport Phenomena in Micro and Nanodevices
  	(Kona Coast, HI, U.S.A., October 17-21, 2004.)
  
  
  52. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Evolutionary Approach to Functional Oligomers for Nanoscale Devices
  	1st Conference on Advanced Nanotechnology: Research, Applications, and Policy
  	(Washington, DC, U.S.A., October 22-24, 2004.)
  
  
  53. H. Mizuseki (Invited)
  	Combinatorial Approach on Organic Molecules for Nanoscale Devices
  	2nd International Symposium on Combinatorial Computational Chemistry
  	(Tohoku University, Sendai, Japan, November 20, 2004.)
  
  
  54. Y. Kawazoe and H. Mizuseki (Invited)
  	Quantum Mechanical Computations to be able to Predict New Materials in Nanotechnology
  	MRS Fall 2004
  	(Boston, MA, U.S.A., November 29 - December 3, 2004.)
  
  
  55. H. Mizuseki, H. Baba, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Electronic Structure and Transport Properties of Molecular Electronics based on Binuclear Phthalocyanine
  	6th International Conference on Nano-Molecular Electronics (ICNME 2004)
  	 (Kobe, Japan, December 15-17, 2004.)
  
  
  56. H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Theoretical Approach for Transport Properties of Porphyrin and Phthalocyanine Oligomers
  	7th Engineering Foundation Conference on Molecular-Scale Electronics
  	(San Diego, CA, U.S.A., January 23-26, 2005.)
  
  
  57. H. Mizuseki and Y. Kawazoe (Invited)
  	Current Status of Nano-simulation in Japan
  	The 5th Korea-Japan Science and Technology Forum
  	(Seoul, Korea, April 26-28, 2005.)
  
  
  58. H. Mizuseki (Invited)
  	Prediction of Nanoscale Materials by First Principles Calculations
  	International Workshop in Computational Materials Science, IWCMS
  	(Lanzhou University, Lanzhou, China, May 23-25, 2005.)
  
  
  59.H. Mizuseki, N. Igarashi, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Evolutionary Approach on Organic Molecules for Nanoscale Devices
  	The 5th International Conference on Intelligent Processing and Manufacturing of Materials, IPMM'05
  	(Monterey, CA, U.S.A., July 19-23, 2005.)
  
  
  60. F. Jiang, Y.-X. Zhou, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe
  	Self-consistent Calculations of Transport through a Molecular Wire as an Open System
  	The 5th International Conference on Intelligent Processing and Manufacturing of Materials, IPMM'05
  	(Monterey, CA, U.S.A., July 19-23, 2005.)
  
  
  61. H. Mizuseki and Y. Kawazoe
  	Current Status of Computational Materials Science for Molecular Devices
  	The Second China, Japan, and Korea Symposium on Materials Science
  	(Taiyuan, China, August 9-13, 2005.)
  
  
  62. H. Mizuseki and Y. Kawazoe
  	Current Status of Computational Materials Science: Nanoelectronics and Computer Facilities
  	GIST/KAIST/Kyoto University/Tohoku University Joint Symposium on Advanced Materials
  	(Gwangju, Korea, August 18-20, 2005.)
  
  
  63. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, N. Igarashi, T. Uehara, and Y. Kawazoe (Invited)
  	Prediction of Nanoscale Materials by First Principles Calculations
  	The Third Asian Consortium on Computational Materials Science (ACCMS-3)
  	(Beijing, China, September 8-11, 2005.)
  
  
  64. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, N. Igarashi, T. Uehara, and Y. Kawazoe
  	Prediction of Electronic Transport Properties through Nanoscale Materials by First Principles Calculations
  	13th Foresight Conference on Advanced Nanotechnology
  	(San Francisco, CA, U.S.A., October 22-27, 2005.)
  
  
  65. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, and Y. Kawazoe
  	Prediction of Molecular Devices by First Principles Calculations
  	International Congress of Nanotechnology (ICNT) 2005
  	(San Francisco, CA, U.S.A., October 31 - November 4, 2005.)
  
  
  66. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, T. Uehara, N. Igarashi, and Y. Kawazoe
  	Prediction of Transport Properties through Molecular Devices by First Principles Calculations
  	MRS Fall 2005
  	(Boston, MA, U.S.A., November 28 - December 2, 2005.)
  
  
  67. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, N. Igarashi, T. Uehara, and Y. Kawazoe
  	Electronic Transport Properties through Nanoscale Materials by First Principles Calculations
  	MRS Spring 2006
  	(San Francisco, CA, U.S.A., April 17-21, 2006.)
  
  
  68. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, and Y. Kawazoe
  	Transport Properties through Individual Molecules by First Principles Calculations and Nonequilibrium Green's Function Formalism
  	2006 Nanotechnology Conference and Trade Show, NanoTech2006
  	(Boston, MA, U.S.A., May 7-11, 2006.)
  
  
  69. H. Mizuseki, R. V. Belosludov, A. A. Farajian, T. Uehara, and Y. Kawazoe
  	Transport Properties through Ferrocene Molecules by First-principles Calculations and Nonequilibrium Green's Function Formalism
  	Atomistix 2006 Workshop
  	2006 Nanotechnology Conference and Trade Show, NanoTech2006
  	(Boston, MA, U.S.A., May 7-11, 2006.)
  
  
  70. H. Mizuseki, R. V. Belosludov, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, N. Igarashi, T. Uehara, and Y. Kawazoe
  	Electronic Transport Properties through Molecular Wires by First Principles Calculations
  	The European Materials Research Society'06 (E-MRS)
  	(Nice, France, May 29 - June 2, 2006.)
  
  
  71. H. Mizuseki, R. V. Belosludov, A. A. Farajian, T. Uehara, and Y. Kawazoe
  	Transport Properties through Ferrocene Molecules by First-principles Calculations and Nonequilibrium Green's Function Formalism
  	The European Materials Research Society'06 (E-MRS)
  	(Nice, France, May 29 - June 2, 2006.)
  
  
  72. H. Mizuseki, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Transport Properties of Porphyrin and Phthalocyanine: Theoretical Approach
  	4th International Conference on Porphyrins and Phthalocyanines, ICPP-4
  	(Rome, Italy, July 2-7, 2006.)
  
  
  73. H. Mizuseki, T. Uehara, R. V. Belosludov, S. U. Lee, A. A. Farajian, and Y. Kawazoe (Invited)
  	Transport Properties of Nanoscale Systems for Molecular Electronics Application
  	Working Group Meeting on Clusters and Nanomaterials of ACCMS
  	(Sendai, Japan, September 7-9, 2006.)
  
  
  74. H. Mizuseki and Y. Kawazoe (Invited)
  	Transport Properties of Nanoscale Materials for Molecular Devices Application
  	International Symposium on Materials Chemistry (ISMC-2006)
  	(Mumbai, India, December 4-8, 2006.)
  
  
  75. H. Mizuseki (Invited, Keynote)
  	Transport Properties of Nanoscale Materials for Molecular Wires Application
  	First International Congress on Nanoscience and Nanotechnology
  	(Tehran, Iran, December 18-20, 2006.)
  
  
  76. H. Mizuseki, T. Uehara, R. V. Belosludov, S. U. Lee, A. A. Farajian, and Y. Kawazoe (Invited)
  	Transport Properties through Nanoscale Materials by First Principles Calculations
  	International Symposium on Interdisciplinary Science of Nanomaterials
  	(Sendai, Japan, January 22-23, 2007.)
  
  
  77. H. Mizuseki, R. V. Belosludov, A. A. Farajian, and Y. Kawazoe
  	Effect of Metal Element on Transport Properties through Porphyrin: Theoretical Approach
  	General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, February 26-28, 2007.)
  
  
  78. H. Mizuseki, R. V. Belosludov, A. A. Farajian, T. Uehara, and Y. Kawazoe
  	Transport Properties through Molecular Clusters by First-principles Calculations
  	Symposium on Size Selected Clusters 2007 (S3C2007)
  	(Brand, Austria, March 12-16, 2007.)
  
  
  79. H. Mizuseki, H. Chen, R. V. Belosludov, S. U. Lee, and Y. Kawazoe
  	Transport Properties through Nanoscale Materials by First-principles Calculations
  	Frontiers in Computational Science of Nanoscale Transport (FCSNT) 
  	(Tokyo, Japan, June 7-8, 2007.)
  
  
  80. H. Mizuseki and Y. Kawazoe (Invited)
  	First Principles Modeling on Supercomputers: Transport Properties of Atomic and Molecular Wires
  	The 6th International Conference on Intelligent Processing and Manufacturing of Materials (IPMM)
  	(Salerno, Italy, June 25-29, 2007.)
  
  
  81. H. Mizuseki, R. V. Belosludov, T. Uehara, and Y. Kawazoe
  	Transport Properties of Ferrocene-based Wires for Molecular Devices Application
  	The 6th International Conference on Intelligent Processing and Manufacturing of Materials (IPMM)
  	(Salerno, Italy, June 25-29, 2007.)
  
  
  82. H. Mizuseki, T. Uehara, R. V. Belosludov, A. A. Farajian, N. Igarashi, and Y. Kawazoe
  	Ab Initio Study on Conductance Properties: A Case Study of Ferrocene Monomer and Dimer
  	Frontiers in Materials Sciences Perspective of Japan-Russia Collaboration, International Symposium of the 15th Anniversary of the Academic Exchange Agreement between Tohoku University and Siberian Branch of Russian Academy of Sciences
  	(Sendai International Center, Sendai, Japan, August 24, 2007.)
  
  
  83. H. Mizuseki, R. V. Belosludov, T. Uehara, S. U. Lee, and Y. Kawazoe (Invited)
  	Transport Properties of Nanoscale Materials for Molecular Wire Applications: A Case Study of Ferrocene Dimers
  	The 4th Asian Consortium on Computational Materials Science (ACCMS-4)
  	(Seoul, Korea, September 12-16, 2007.)
  
  
  84. H. Mizuseki and Y. Kawazoe (Invited)
  	Transport Properties of Atomic and Molecular Wires: First Principles Calculations
  	MRS Fall 2007
  	(Boston, MA, U.S.A., November 26-30, 2007.)
  
  
  85. H. Mizuseki, R. V. Belosludov, S. U. Lee, A. A. Farajian, O. V. Pupysheva, C. Majumder, J.-T. Wang, H. Chen, and Y. Kawazoe
  	Transport Properties through Organic Materials by First Principles Calculations and Green's Function Approach
  	MRS Fall 2007
  	(Boston, MA, U.S.A., November 26-30, 2007.)
  
  
  86. H. Mizuseki and Y. Kawazoe
  	Electronic Structure of Oligothiophenes: Aromatic and Quinoid Structures
  	The Second General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, January 26-28, 2008.)
  
  
  87. H. Mizuseki, R. V. Belosludov, S. U. Lee, and Y. Kawazoe
  	Transport Properties through Nanomaterials by First-principles Calculations
  	APS March Meeting 2008
  	(New Orleans, LA, U.S.A., March 10-14, 2008.)
  
  
  88. H. Mizuseki, N. Igarashi, R. Hayashi, R. V. Belosludov, S. U. Lee, and Y. Kawazoe
  	Design of Nanoscale Materials for Molecular Devices by First Principles and Genetic Algorithm Approaches
  	19th ME&D (The 19th International Conference on Molecular Electronics and Devices)
  	(Suwon, Korea, May 29-30, 2008.)
  
  
  89. H. Mizuseki and Y. Kawazoe
  	Ab Initio Calculations of Quantum Transport through Atomic and Molecular Wires
  	CECAM workshop, Structural, Electronic and Transport Properties of Quantum Wires
  	(Lyon, France, June 9-12, 2008.)
  
  
  90. H. Mizuseki, R. V. Belosludov, and Y. Kawazoe
  	First Principles Calculations on Fullerene-Based Supramolecular Complex for Photovoltaic Devices
  	US-Japan POLYMAT 2008 Summit: Innovations and Opportunities in Polymer Materials for Energy and Optoelectronic Devices
  	(Ventura, CA, U.S.A., August 10-13, 2008.)
  
  
  91. N. S. Venkataramanan, H. Mizuseki, and Y. Kawazoe
  	Hydrogen Adsorption over Lithium-functionalized Calixarenes
  	US-Japan POLYMAT 2008 Summit: Innovations and Opportunities in Polymer Materials for Energy and Optoelectronic Devices
  	(Ventura, CA, U.S.A., August 10-13, 2008.)
  
  
  92. H. Mizuseki and Y. Kawazoe
  	Electronic Structure of Oligothiophenes: Aromatic and Quinoid Structures
  	US-Japan POLYMAT 2008 Summit: Innovations and Opportunities in Polymer Materials for Energy and Optoelectronic Devices
  	(Ventura, CA, U.S.A., August 10-13, 2008.)
  
  
  93. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe (Invited)
  	Prospect for Improved Hydrogen Storage
  	The 2008 Asian Conference on Nanoscience and Nanotechnology (AsiaNANO2008)
  	(Biopolis, Singapore, November 3-7, 2008.)
  
  
  94. H. Mizuseki and Y. Kawazoe (Invited)
  	Transport Properties of Nanoscale Materials for Molecular Devices: An Ab Initio Theoretical Study
  	IEEE-TENCON 2008
  	(Hyderabad, India, November 18-21, 2008.)
  
  
  95. R. Sahara, M. Iwamoto, O. Kikegawa, B. Saeed, R. Note, H. Mizuseki, M. Sluiter and Y. Kawazoe
  	Structural Optimization by TOhoku University Mixed-Basis Orbitals Ab Initio Computation Method (TOMBO): Case Study of Hydrides and Molecules
  	MRS 2008 Fall
  	(Boston, MA, U.S.A., December 1-5, 2008.)
  
  
  96. H. Mizuseki, T. M. Inerbaev, R. Sahara, T. Nakamura, and Y. Kawazoe
  	Reducible and Nonreducible Defect Clusters in Tin-Doped Indium Oxide
  	MRS 2008 Fall
  	(Boston, MA, U.S.A., December 1-5, 2008.)
  
  
  97. H. Mizuseki, R. V. Belosludov, S. U. Lee and Y. Kawazoe 
  	Ab Initio Calculations of Quantum Transport through Molecular Wires
  	13th Advanced Heterostructures and Nanostructures Workshop(AHNW)- Workshop on Innovative Nanoscale Devices and Systems -
  	(Kohala Coast, HI, U.S.A., December 7-12, 2008.)
  
  
  98. H. Mizuseki, R. V. Belosludov, S. U. Lee and Y. Kawazoe 
  	Transport Properties of Nanoscale Materials for Molecular Devices: Green's Function Approach
  	Molecular Electronics IX
  	(Kauai, HI, U.S.A., December 12-15, 2008.)
  
  
  99. H. Mizuseki, R. Sahara, and Y. Kawazoe
  	Atomistic Evaluation of Grain Boundary in Silicon: Pair Distribution Function
  	The Third General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, February 16-18, 2009.)
  
  
  100. H. Mizuseki, R. V. Belosludov, S. U. Lee, and Y. Kawazoe
  	Transport Properties of Nanoscale Materials by First-principles Calculations
  	APS March Meeting 2009
  	(Pittsburgh, PA, U.S.A., March 16-20, 2009.)
  
  
  101. H. Mizuseki, R. Sahara, and Y. Kawazoe
  	Atomistic Modeling of the Grain Boundary in Silicon
  	APS March Meeting 2009
  	(Pittsburgh, PA, U.S.A., March 16-20, 2009.)
  
  
  102. H. Mizuseki and Y. Kawazoe
  	Electronic Structure of Aromatic and Quinoidic Oligothiophenes by First-principles Calculations
  	APS March Meeting 2009
  	(Pittsburgh, PA, U.S.A., March 16-20, 2009.)
  
  
  103. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	Theoretical Research for Improved Hydrogen Storage Materials
  	4th China-Japan Seminar on Hydrogen Storage Materials
  	(Guangzhou, China, April 10-14, 2009.)
  
  
  104. Y. Kawazoe and H. Mizuseki
  	Computational Materials Design for Improved Hydrogen Storage Materials
  	4th UK - Japan Workshop on Solid-State Hydrogen Storage
  	(Tohoku University, Sendai, Japan, May 11-13, 2009.)
  
  
  105. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Atomistic Evaluation of Grain Boundary in Silicon
  	The European Materials Research Society'09 (E-MRS)
  	(Strasbourg, France, June 6-12, 2009.)
  
  
  106. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	First Principles Calculations on Improved Hydrogen Storage Materials
  	Russian-Japanese Workshop (Review Conference) "State of Materials Research and New Trends in Materials Science"
  	(Novosibirsk, Russia, August 3-5, 2009.)
  
  
  107. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Atomistic Modelling of Artificially Controlled Grain Boundaries in Multicrystalline Silicon
  	The 5th Conference of Asian Consortium on Computational Materials Science (ACCMS-5)
  	(Hanoi, Viet Nam, September 7-11, 2009.)
  
  
  108. H. Mizuseki (Invited)
  	Transport Properties of Quantum Wires by First-Principles Calculations
  	4th International Workshop on Surface Physics (IWSP2009)
  	(Lądek-Zdrój, Poland, September 21-25, 2009.)
  
  
  109. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Artificially Controlled Grain Orientation in Bicrystalline Silicon: A Computational Study
  	19th International Photovoltaic Science and Engineering Conference and Exhibition (PVSEC-19)
  	(Jeju, Korea, November 9-13, 2009.) 
  
  
  110. A. Suvitha, N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First Principle Calculations on Grain Boundary Impurity in Polycrystalline Silicon
  	19th International Photovoltaic Science and Engineering Conference and Exhibition (PVSEC-19)
  	(Jeju, Korea, November 9-13, 2009.) 
  
  
  111. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	First Principles Calculations on Storage Capacity of Hydrogen Storage Materials
  	MRS Fall 2009
  	(Boston, MA, U.S.A., November 30 - December 4, 2009.)
  
  
  112. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Multiphysics Modeling of Grain Boundaries in Multicrystalline Silicon
  	MRS Fall 2009
  	(Boston, MA, U.S.A., November 30 - December 4, 2009.)
  
  
  113. A. Suvitha, N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First Principle Calculations on Impurity Effect in Silicon Grain Boundary
  	MRS Fall 2009
  	(Boston, MA, U.S.A., November 30 - December 4, 2009.)
  
  
  114. H. Mizuseki, N. S. Venkataramanan, G. Chen, R. Sahara, and Y. Kawazoe
  	Theoretical Study on Alkali Atom Doping to Enhance the Storage Capacity of Materials
  	The 5th Japan-China Seminar on Hydrogen Storage Materials
  	(Tokyo, Japan, March 2, 2010.)
  
  
  115. H. Mizuseki and Y. Kawazoe
  	Transport Properties of Molecular Wires by using First-principles Calculations and Nonequilibrium Green's Function Formalism
  	MRS Workshop Nanocontacts and Nanointerconnects
  	(San Francisco, CA, U.S.A., April 5, 2010.)
  
  
  116. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	First-Principles Calculations on Alkali Atom Doping to Enhance the Storage Capacity of Materials
  	MRS Spring 2010
  	(San Francisco, CA, U.S.A., April 5-9, 2010.)
  
  
  117. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Atomistic Modeling of Grain Boundaries in Multicrystalline Silicon
  	MRS Spring 2010
  	(San Francisco, CA, U.S.A., April 5-9, 2010.)
  
  
  118. H. Mizuseki, S. U. Lee, R. V. Belosludov, and Y. Kawazoe
  	Transport Properties of Molecular Wires by using First-principles Calculations and Nonequilibrium Green's Function Formalism
  	MRS Spring 2010
  	(San Francisco, CA, U.S.A., April 5-9, 2010.)
  
  
  119. H. Mizuseki, T. Oka, and Y. Kawazoe
  	First Principles Calculations on CO Oxidation Process on Pt and Pt-M(111) Alloys (M=Ru, Sn)
  	13th International Conference on Theoretical Aspects of Catalysis (ICTAC-13)
  	(Matsushima, Japan, June 21-25, 2010.)
  
  
  120. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	Density Functional Theory Study on the Hydrogen Storage of the Lithium Functionalized MOF-5
  	Renewable Energy 2010 International Conference
  	(Pacifico Yokohama, Yokohama, Japan, 27 June - 2 July, 2010.)
  
  
  121. H. Mizuseki, A. Suvitha, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	First-Principles Calculation on S3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon
  	Renewable Energy 2010 International Conference
  	(Pacifico Yokohama, Yokohama, Japan, 27 June - 2 July, 2010.)
  
  
  122. H. Mizuseki, N. S. Venkataramanan, R. Sahara, G. Chen, M. Khazaei, and Y. Kawazoe
  	Theoretical Study on Improved Hydrogen Storage Materials
  	International Symposium on Metal-Hydrogen Systems (MH2010)
  	(Moscow, Russia, July 19-23, 2010.)
  
  
  123. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	Theoretical Study for Improving Hydrogen Storage on Metal-Organic Framework
  	2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds (MOF2010)
  	(Marseille, France, September 5-8, 2010.)
  
  
  124. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Theoretical Insights into Grain Boundaries in Multicrystalline Silicon
  	Psi_k-2010 conference
  	(Berlin, Germany, September 12-16, 2010.)
  
  
  125. H. Mizuseki, N. A. Venkataramanan, R. Sahara, G. Chen, M. Khazaei, and Y. Kawazoe
  	First Principles Calculations on Improved Hydrogen Storage Materials
  	Psi_k-2010 conference
  	(Berlin, Germany, September 12-16, 2010.)
  
  
  126. H. Mizuseki, S. U. Lee, R. V. Belosludov, H. Chen, and Y. Kawazoe
  	Transport Properties of Nanostructures by using First-principles Calculations and Nonequilibrium Green's function Formalism
  	Psi_k-2010 conference
  	(Berlin, Germany, September 12-16, 2010.)
  
  
  127. A. Suvitha, N. S. Venkataramanan, R. Sahara, H. Mizuseki, and Y. Kawazoe
  	First Principles Calculations on CSL Grain Boundary Impurities in Multicrystalline Silicon
  	International Conference on Solid State Devices and Materials (SSDM2010)
  	(Tokyo, September 22-24, 2010.)
  
  
  128. T. M Inerbaev, M. N. Tripathi, H. Mizuseki, R. Sahara, T. Nakamura, and Y. Kawazoe
  	Study on Electronic Structure of Tin-doped Indium Oxide by First-principles Calculations
  	MRS Fall 2010
  	(Boston, MA, U.S.A., November 29 - December 3, 2010.)
  
  
  129. H. Mizuseki, S. U. Lee, R. V. Belosludov, and Y. Kawazoe
  	Quantum Conductance of Atomic and Molecular Bridges by Using First-principles Calculations and Nonequilibrium Green's Function Formalism
  	MRS Fall 2010
  	(Boston, MA, U.S.A., November 29 - December 3, 2010.)
  
  
  130. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Theoretical Study on Grain Boundaries in Multicrystalline Silicon
  	The Fifth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, December 10-13, 2010.)
  
  
  131. H. Mizuseki, N. Venkataramanan, R. Sahara, G. Chen, M. Khazaei, and Y. Kawazoe
  	Ab Initio Study on Improved Hydrogen Storage Materials
  	Pacifichem2010
  	(Honolulu, HI, U.S.A., December 15-20, 2010.)
  
  
  132. H. Mizuseki and Y. Kawazoe
  	Quantum Transport of Nanoscale Materials by using Ab Initio Calculations and Nonequilibrium Green's Function Formalism
  	Pacifichem2010
  	(Honolulu, HI, U.S.A., December 15-20, 2010.)
  
  
  133. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	Hydrogen Storage in Metal Organic Frameworks by Ab Initio Calculations
  	Pacifichem2010
  	(Honolulu, HI, U.S.A., December 15-20, 2010.)
  
  
  134. H. Mizuseki and Y. Kawazoe (Invited)
  	First-principles Study on Transport Properties of Nanoscale Conjugated Molecules
  	Asian Consortium on Computational Materials Science -Third Working Group Meeting (ACCMS-WGM3) on "Advances in Nano-device Simulation"
  	(Jeju, Korea, March 31 - April 2, 2011.)
  
  
  135. H. Mizuseki, N. S. Venkataramanan, R. Sahara, and Y. Kawazoe
  	First-Principles Calculations on Hydrogen Storage Capacity
  	MRS Spring 2011
  	(San Francisco, CA, U.S.A., April 25-29, 2011.)
  
  
  136. H. Mizuseki, N. S. Venkataramanan, R. Sahara, G. Chen, M. Khazaei, and Y. Kawazoe
  	Novel Hydrogen Storage Materials: An Atomic Scale Computational Approach
  	MRS Spring 2011
  	(San Francisco, CA, U.S.A., April 25-29, 2011.)
  
  
  137. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Atomistic Modeling on Defects in Multicrystalline Silicon
  	MRS Spring 2011
  	(San Francisco, CA, U.S.A., April 25-29, 2011.)
  
  
  138. H. Mizuseki and Y. Kawazoe (Invited)
  	First Principles Investigation on Potential Hydrogen Storage Materials
  	The 6th Asian Consortium on Computational Materials Science (ACCMS-6)
  	 (Singapore, September 6-9, 2011.)
  
  
  139. H. Mizuseki, S. U. Lee, R. V. Belosludov, and Y. Kawazoe
  	First-Principles Calculations on Transport Properties of Nanoscale Molecular Wires
  	MRS Fall 2011
  	(Boston, MA, U.S.A., November 28 - December 2, 2011.)
  
  
  140. H. Mizuseki, A. Suvitha, R. Sahara, and Y. Kawazoe
  	Atomistic Modeling on Grain Boundaries in Multicrystalline Silicon for Photovoltaic Cell
  	MRS Fall 2011
  	(Boston, MA, U.S.A., November 28 - December 2, 2011.)
  
  
  141. H. Mizuseki, R. Sahara, and Y. Kawazoe
  	Empirical Potential Investigation on Grain Boundaries in Multicrystalline Silicon
  	The Sixth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, February 10-12, 2012.)
  
  
  142. H. Mizuseki, K. Shida, R. Sahara, and Y. Kawazoe
  	Micromagnetic Modelling of Granular Materials
  	The Sixth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, February 10-12, 2012.)
  
  
  143. H. Mizuseki, R. V. Belosludov, O. S. Subbotin, V. R. Belosludov, and Y. Kawazoe
  	Accurate Description of the Physical and Chemical Properties of Hydrogen Hydrates: A Large-Scale Calculation
  	2nd Gordon Research Conference on Natural Gas Hydrates
  	(Ventura, CA, U.S.A., March 18-23, 2012.)
  
  
  144. H. Mizuseki (Invited)
  	First Principles Investigation on Hydrogen Storage Phenomena
  	Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics
  	(University of Minnesota, Minneapolis, MN, U.S.A., June 20-22, 2012.)
  
  
  145. H. Mizuseki and Y. Kawazoe
  	First Principles Investigation on Nanostructured Hydrogen Storage Materials
  	14th International Congress of Quantum Chemistry
  	(Boulder, CO, U.S.A., June 25-30, 2012.)
  
  
  146. H. Mizuseki (Invited)
  	First-principles Investigation of Hydrogen Storage Properties in Nanostructured Storage Materials
  	244th ACS National Meeting & Exposition
  	(Philadelphia, PA, U.S.A., August 19-23, 2012.)
  
  
  147. H. Mizuseki (Invited)
  	First-Principles Investigation of Hydrogen Storage Properties on Metal-Doped Low-Dimensional Materials
  	NATO Advanced Research Workshop: Recent Trends in Energy Security With Special Emphasis on Low-Dimensional Functional Materials
  	(Tashkent, Uzbekistan, October 15-19, 2012.)
  
  
  148. H. Mizuseki, R. Sahara, N. S. Venkataramanan, G. Chen, and Y. Kawazoe
  	Theoretical Evaluation of Hydrogen Storage Capacity in Nanostructured Storage Materials
  	International Symposium on Metal-Hydrogen Systems (MH2012)
  	(Kyoko, Japan, October 21-26, 2012.)
  
  
  149. H. Mizuseki
  	Introduction of the New Supercomputer in IMR
  	The Seventh General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, November 23-25, 2012.)
  
  
  150. H. Mizuseki, R. Sahara, and Y. Kawazoe
  	Tersoff Potential Investigation on Grain Boundaries in Multicrystalline Silicon
  	The Seventh General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, November 23-25, 2012.)
  
  
  151. H. Mizuseki, K. Shida, R. Sahara, and Y. Kawazoe
  	Micromagnetic Simulations on Hard and Soft Magnetic Granular Materials
  	The Seventh General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, November 23-25, 2012.)
  
  
  152. H. Mizuseki
  	Computational Materials Science for Hydrogen Storage
  	Summit of Materials Science 2012, SMS2012
  	(Sendai, Japan, November 27-30, 2012.)
  
  
  153. H. Mizuseki and Y. Kawazoe (Invited)
  	First-principles Analysis of Hydrogen Storage Properties of Alkali-Doped Organic Materials
  	Asian Consortium on Computational Materials Science - Working Group Meeting on Computational Design of Materials for Energy Conversion and Storage
  	(National Taiwan University of Science and Technology, Taipei, Taiwan, January 16-18, 2013.)
  
  
  154. H. Mizuseki (Invited)
  	Improved Design of Alkali-Doped Organic Materials for Hydrogen Storage
  	International Workshop on Computational Materials Design and Engineering (IWCMDE)
  	(Jodhpur, India, February 8-10, 2013.)
  
  
  155. H. Mizuseki, R. V. Belosludov, O. S. Subbotin, V. Belosludov, and Y. Kawazoe
  	Theoretical Study of Gas Storage Materials based on Clathrate Hydrate
  	MANA International Symposium 2013
  	(Tsukuba, Japan, February 27 - March 1, 2013.)
  
  
  156. H. Mizuseki, K. Shida, R. Sahara, and Y. Kawazoe
  	Mesoscopic Modeling on Granular Magnetic Media
  	The 3rd AICS International Symposium
  	(Kobe, Japan, February 28 - March 1, 2013.)
  
  
  157. H. Mizuseki, R. V. Belosludov, O. S. Subbotin, V. Belosludov, and Y. Kawazoe
  	Simulation Study of Gas Storage Materials based on Clathrate Hydrates
  	The 3rd AICS International Symposium
  	(Kobe, Japan, February 28 - March 1, 2013.)
  
  
  158. H. Mizuseki (Invited)
  	Theoretical Study on Grain Boundaries in Multicrystalline Silicon by Tersoff Potential
  	The 7th Conference of the Asian Consortium on Computational Materials Science (ACCMS-7)
  	(Suranaree University of Technology, Nakhon Ratchasima, Thailand, July 23-28, 2013.)
  
  
  159. H. Mizuseki (Invited)
  	Modeling on Storage Properties in Potential Hydrogen Storage Media
  	8th Pacific Rim International Congress on Advanced Materials and Processing (PRICM-8)
  	(Waikoloa, HI, U.S.A., August 4-9, 2013.)
  
  
  160. H. Mizuseki (Keynote)
  	Computational Materials Science by using the New Supercomputer in IMR - 27 Years with Prof. Kawazoe
  	TOMBO 20th Anniversary and Russian Megagrant Opening Conference
  	(Sendai, Japan, August 21-22, 2013.)
  
  
  161. H. Mizuseki (Invited)
  	Modeling on Adsorption Properties in Novel Hydrogen Storage Materials
  	International Symposium on Nanostructures and their Applications in Renewable Energy, ISNARE2013
  	(Beijing, China, October 24-27, 2013.)
  
  
  162. H. Mizuseki (Invited)
  	Theoretical Study of Multicrystalline Silicon Solar Cells and Gas Storage Materials based on High Performance Computing
  	The 2nd Working Group Meeting on Computational Design of Materials for Energy Conversion and Storage, ACCMS-WGM
  	(Astana, Kazakhstan, June 5-7, 2014.)
  
  
  163. H. Mizuseki (Invited)
  	Modeling on Hydrogen Storage Properties in Nanostructured Materials by High Performance Computing
  	International Conference on Computational & Experimental Engineering and Sciences, ICCES 2014
  	(Changwon, Korea, June 12-17, 2014.)
  
  
  164. H. Mizuseki (Keynote)
  	Computational Materials Science for Energy-related Materials
  	Taishan Academic Forum – Environment and Energy Materials (TAF-EEM)
  	(Jinan, China, November 12-14, 2014.)
  
  
  165. H. Mizuseki and Y. Kawazoe
  	Atomistic and Electronic Structure of Grain Boundaries in Multicrystalline Silicon: Atomistic Simulations
  	International Conference on Electronic Materials and Nanotechnology for Green Environment 2014, ENGE 2014
  	(Jeju, Korea, November 16-19, 2014.)
  
  
  166. H. Mizuseki
  	Analysis on Mesoscopic Phase Morphology of Organic Materials for Solar Energy Conversion
  	MRS Fall 2014
  	(Boston, MA, U.S.A., December 1-5, 2014.)
  
  
  167. H. Mizuseki
  	Atomistic Configuration Effects of Grain Boundaries in Multicrystalline Silicon for Solar Cell Devices
  	MRS Fall 2014
  	(Boston, MA, U.S.A., December 1-5, 2014.)
  
  
  168. H. Mizuseki (Invited)
  	Multiscale Materials Design for Novel Physical and Chemical Properties of Energy-related Materials
  	The Ninth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Okinawa, Japan, December 20-22, 2014.)
  
  
  169. H. Mizuseki and R. Sahara
  	Dissociation Dynamics of a Gas Molecule on Titanium Dioxide Nanocluster: A Time-dependent Density Functional Theoretical Study
  	The Ninth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Okinawa, Japan, December 20-22, 2014.)
  
  
  170. H. Mizuseki, Seungchul Kim, Sang Soo Han, Kahyun Hur, and T. Goto
  	Computational Materials Design by First-principles based Multiscale Simulations
  	The Ninth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Okinawa, Japan, December 20-22, 2014.)
  
  
  171. H. Mizuseki and Y. Kawazoe
  	Atomistic Modeling of Silicon Grain Boundaries for Solar Cell Devices
  	The 9th International Conference on Computational Physics (ICCP9)
  	(Singapore, January 7-11, 2015.)
  
  
  172. H. Mizuseki
  	Genetic Algorithm based Optimization Approach for Nanoscale Devices
  	The 9th International Conference on Computational Physics (ICCP9)
  	(Singapore, January 7-11, 2015.)
  
  
  173. H. Mizuseki (Invited)
  	Materials Design on Energy-related Materials by Multiscale Simulations
  	The 8th Conference of the Asian Consortium on Computational Materials Science (ACCMS-8)
  	(National Taiwan University of Science and Technology, Taipei, Taiwan, June 16-18, 2015.)
  
  
  174. H. Mizuseki and R. Sahara
  	Water Dissociation Process on Titanium Dioxide Nanocluster: A Time-dependent Density Functional Theoretical Study
  	International Conference of Pacific Rim Ceramic Societies (PACRIM-11)
  	(ICC Jeju, Jeju, Korea, August 30 - September 4, 2015.)
  
  
  175. H. Mizuseki and Keunsu Choi (Invited)
  	Computational Materials Design on High-performance Gas Separation Materials
  	International Conference on Functional Materials for Frontier Energy Issues (ICFMFEI-2015)
  	(Novosibirsk, Russia, October 1-5, 2015.)
  
  
  176. H. Mizuseki (Invited)
  	First-principles Study on Hydrogen Storage Materials
  	Energy Materials Nanotechnology, EMN Meeting on Fuel Cells
  	(Jeju, Korea, May 23-27, 2016.)
  
  
  177. H. Mizuseki and Keunsu Choi
  	Computational Screening of Zeolitic Imidazolate Frameworks for Gas Separation
  	NanoKorea2016
  	(KINTEX, Korea, July 13-15, 2016.)
  
  
  178. H. Mizuseki and Keunsu Choi (Invited)
  	Computational Design and Screening of Gas Separation Materials
  	ACCMS-TM on First Principles Analysis and Experiment: Role in Energy Research
  	(SRM University, Chennai, India, September 22-24, 2016.)
  
  
  179. H. Mizuseki and Keunsu Choi (Invited)
  	First-principles Study on Graphene-based Materials for Heavy Metal Removal
  	The Eleventh General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, December 19-21, 2016.)
  
  
  180. H. Mizuseki and J.-T. Wang
  	New Carbon Allotropes by Computational Science
  	NanoKorea2017
  	(KINTEX, Korea, July 12-14, 2017.)
  
  
  181. H. Mizuseki and Keunsu Choi (Invited)
  	Theoretical Investigation on Functionalized Carbon Materials
  	The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS-9)
  	(Kuala Lumpur, Malaysia, August 8-11, 2017.)
  
  
  182. H. Mizuseki (Invited)
  	New Carbon Allotropes: Materials Design and Photocatalysis Application
  	2017 International Conference on Functional Carbons (2017 ICFC)
  	(National Taiwan University of Science and Technology, Taipei, Taiwan, November 1-4, 2017.)
  
  
  183. H. Mizuseki and Keunsu Choi
  	Theoretical Investigation of Removal Mechanism of Heavy Metal by Functionalized Carbon Materials
  	The 4th International Conference on Advanced Electromaterials (ICAE 2017)
  	(Jeju, Korea, November 21-24, 2017.)
  
  
  184. H. Mizuseki (Keynote)
  	Theoretical Investigation on a New Two-dimensional Carbon Allotrope: Application in Optoelectronics and Photocatalysis
  	The Twelfth General Meeting of ACCMS-VO (Asian Consortium on Computational Materials Science - Virtual Organization)
  	(Sendai, Japan, December 17-19, 2017.)
  
  
  185. H. Mizuseki and Babu Ram
  	New Crystal Structure Prediction Approach for Carbon Allotropes
  	Nano Korea 2018, Technical Session
  	(KINTEX, Korea, July 11-13, 2018.)
  
  
  186. H. Mizuseki and Babu Ram (Invited)
  	New 2D and 3D Allotropes of Carbon
  	Nano Korea 2018, Satellite Session: Asian Consortium on Computational Materials Science Pre-Real Organization (ACCMS-PRO) Meeting
  	(KINTEX, Korea, July 11-13, 2018.)
  
  
  187. H. Mizuseki and Babu Ram
  	New Structure Prediction of Novel Carbon Phases based on a Multi-start Local Search Approach
  	International Union of Materials Research Societies - International Conference on Electronic Materials 2018 (IUMRS-ICEM 2018)
  	(Daejeon Convention Center, Daejeon, Korea, August 19-24, 2018.)
  
  
  188. H. Mizuseki (Invited)
  	New Crystal Structure Prediction Method for Carbon Allotropes
  	Workshop on Evolution of Electronic Structure Theory & Experimental Realization (EESTER-2018)
  	(SRM IST, Chennai, India, September 11-13, 2018, IITM, Chennai, India, September 14-15, 2018.)
  
  
  189. H. Mizuseki and Babu Ram
  	New Structure Prediction Method for Carbon Allotropes
  	10th International Conference on Materials for Advanced Technologies (ICMAT 2019)
  	(Singapore, June 23-28, 2019.)
  
  
  190. H. Mizuseki, Babu Ram, Ryoji Sahara, and Kenta Hongo (Invited)
  	Neural Network Model for Predicting Material Properties
  	The 10th International Conference of Asian Consortium on Computational Materials Science (ACCMS-10)
  	(Hong Kong, July 22-26, 2019.)
  
  
  191. H. Mizuseki, Babu Ram, Ryoji Sahara, and Kenta Hongo
  	Neural Network Prediction on High-entropy Alloys
  	The 5th International Conference on Molecular Simulation (ICMS 2019)
  	(Jeju, Korea, November 3-6, 2019.)
  
  
  192. H. Mizuseki
  	Neural Network Prediction on High-entropy Alloys and III-V Compound Semiconductors
  	KIST-JAIST Joint Symposium
  	(Seoul, Korea, December 13, 2019.)
  
  
  193. H. Mizuseki, Babu Ram, Ryoji Sahara, Yoshiyuki Kawazoe, and Kenta Hongo (Invited)
  	Machine Learning on Band Gap Prediction of III-V Compound Semiconductors
  	ACCMS - International Conference on Materials Genome, ACCMS-ICMG 2020
  	(SRM University, AP - Amaravati, India, February 5-7, 2020.)
  
  
  194. H. Mizuseki, Babu Ram, Ryoji Sahara, Yoshiyuki Kawazoe, and Kenta Hongo
  	Neural Network Prediction of III-V Compounds
  	International Conference on Electronic Materials and Nanotechnology for Green Environment 2020, ENGE 2020
  	(Jeju, Korea, November 1-4, 2020.)
  
  
  195. H. Mizuseki, Ryoji Sahara, and Kenta Hongo
  	Investigation of Ordering Mechanism in 3d-transition-metal-based HEAs by First-principles High-throughput Sampling
  	The Korean Institute of Metals and Materials, Fall 2021
  	(Jeju, Korea (on-line), October 20-22, 2021.)
  
  
  196. H. Mizuseki, Ryoji Sahara, and Kenta Hongo
  	Application to High Entropy Alloys using VASP
  	PCoMS & RISME TOMBO Seminar: First-Principles Theory, Computation, and Hands-On 2022
  	(Tohoku University, Sendai, Japan (on-line), March 23, 2022.)
  
  
  197. H. Mizuseki, Ryoji Sahara, and Kenta Hongo (Invited)
  	3d-transition-metal-based HEAs by High-throughput Sampling based on First-principles Calculations
  	ACCMS - International Conference on Materials Genome, ACCMS-ICMG 2022
  	(SRM University, AP - Amaravati, India (on-line), March 24-25, 2022.)
  
  
  198. H. Mizuseki, Ryoji Sahara, and Kenta Hongo (Invited)
  	Order-disorder Coexistence Phases in Equiatomic 3d-transition-metal Quaternary Alloys
  	7th International Conference on Nanoscience and Nanotechnology – ICONN 2023 (Virtual Conference)
  	(SRM IST, Chennai, India (on-line), March 27-29, 2023.)
  
  
  199. H. Mizuseki
  	Order-disorder Competition in Equiatomic 3d-transition-metal Quaternary Alloys: A First-Principles Study
  	Seminar in Department of Nuclear Engineering, Seoul National University
  	(Department of Nuclear Engineering, Seoul National University, November 24, 2023.)
  
  
  200. H. Mizuseki
  	Atomistic Configurations in Alloying Materials: Group-III Nitrides and High-entropy Alloys
  	ACCMS-Global Research Center webinar#22
  	(ACCMS-GRC webinar#22, on-line, November 28, 2023.)
  
  
  201. H. Mizuseki, Jessiel Siaron Gueriba, Marilou Cadatal-Raduban, Nobuhiko Sarukura, Eiichi Tamiya, and Yoshiyuki Kawazoe (Invited)
  	Ordered Structures in Group-III Nitrides: A First-principles Study
  	Conference on Laser and Synchrotron Radiation Combination Experiment 2024 (LSC2024), Optics & Photonics International Congress 2024 (OPIC2024)
  	(Pacifico Yokohama, on-line, April 22-26, 2024.)
  
  
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