61. Photoinduced Phase Transition of Diamond: A Nonadiabatic Quantum Molecular Dynamics Study   

•   Nabankur Dasgupta, Kai Ito, Thomas M Linker, Wataru Sugimoto, Seyedmahmoud Mortazavi, Rajiv K Kalia, Aiichiro Nakano, Alexander T Radosevich, Kohei Shimamura, Fuyuki Shimojo, Adri van Duin, Priya Vashishta

•   The Journal of Physical Chemistry Letters,  Vol. 16, pp. 9874-9883 (2025)

•   DOI: 10.1021/acs.jpclett.5c02429

60. Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors   

•   Shogo Fukushima , Nabankur Dasgupta , Rajiv K Kalia , Aiichiro Nakano , Kohei Shimamura , Fuyuki Shimojo , Priya Vashishta

•   The Journal of Physical Chemistry Letters,  Vol. 16, pp. 9267-9272 (2025)

•   DOI: 10.1021/acs.jpclett.5c02429

59. Allegro-FM: Towards Equivariant Foundation Model for Exascale Molecular Dynamics Simulations   

•   Ken-ichi Nomura, Shinnosuke Hattori, Satoshi Ohmura, Ikumi Kanemasu, Kohei Shimamura, Nabankur Dasgupta, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta

•   The Journal of Physical Chemistry Letters,  Vol. 16, pp. 6637-6644 (2025)

•   DOI: 10.1021/acs.jpclett.5c00605

58. Intermolecular Correlations in Liquid Racemic Lactic Acid: A Comparison with Liquid L-Lactic Acid   

•   Kai Ito, Hironori Shimakura, Shuta Tahara, Koji Ohara, Akihide Koura, Kohei Shimamura, and Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 94, No. 044604 (7 pp.) (2025) 

•   DOI:10.7566/JPSJ.94.044604

57. Phase behavior and atomic dynamics in RbxNa1-x: insights from machine learning interatomic potentials based on ab initio molecular dynamics   

•   Ayu Irie, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo

•   Journal of Physics: Condensed Matter,  Vol. 37, 065401 (9 pp.)  (2024)    

•   DOI: 10.1088/1361-648X/ad9071

56. Photoinduced Negative Differential Resistance at a Graphene/Silicon Interface: A Nonadiabatic Quantum Molecular Dynamics Study   

•   Hinata Hokyo , Kai Ito , Rajiv K Kalia , Rehan Kapadia , Aiichiro Nakano , Kohei Shimamura , Fuyuki Shimojo , Priya Vashishta

•   The Journal of Physical Chemistry Letters,  Vol. 15, pp. 9226-9232  (2024)    

•   DOI: 10.1021/acs.jpclett.4c02272

55. Thermal conductivity calculation using homogeneous non-equilibrium molecular dynamics simulation with Allegro   

•   Kohei Shimamura, Shinnosuke Hattori, Ken-ichi Nomura, Akihide Koura, Fuyuki Shimojo

•   International Journal of Heat and Mass Transfer,  Vol. 234, No. 126106  (8 pp.)  (2024)    

•   DOI: 10.1016/j.ijheatmasstransfer.2024.126106

54. Intermolecular Correlations in Liquid Lactic Acid Based on ab initio Molecular Dynamics Simulations Combined with High-Energy X-ray Diffraction Measurements   

•   Kai Ito, Hironori Shimakura, Shuta Tahara, Koji Ohara, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 93, No. 054601 (7 pp.) (2024)    

•   DOI: 10.7566/JPSJ.93.054601

53. Construction of Machine-Learning Interatomic Potential Under Heat Flux Regularization and Its Application to Power Spectrum Analysis for Silver Chalcogenides   

•   Kohei Shimamura, Akihide Koura, Fuyuki Shimojo

•   Computer Physics Communications,  Vol. 294, No. 108920 (11 pp.) (2024)    

•   DOI: 10.1016/j.cpc.2023.108920

52. Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst   

•   Erik Bhekti Yutomo, Fatimah Arofiati Noor, Toto Winata, Kohei Shimamura, Akihide Koura, and Fuyuki Shimojo

•   Journal of Physics Chemistry C,  Vol. 127, pp.19258-19268 (2023)   

•   DOI: 10.1021/acs.jpcc.3c04687

51. Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO3 with Neural Network Quantum Molecular Dynamics  

•   Thomas M. Linker, Ken-ichi Nomura, Shogo Fukshima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta

•   Nano Letters,  Vol. 23, pp.7456-7462  (2023)   

•   DOI: 10.1021/acs.nanolett.3c01885 

50. Large-scale Molecular-dynamics Simulations of SiO2 Melt under High Pressure with Robust Machine-Learning Interatomic Potentials 

•   Daisuke Wakabayashi, Kohei Shimamura, Akihide Koura, Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 92, No. 074002 (4 pp.) (2023)   

•   DOI: 10.7566/JPSJ.92.074002 

49. Efficient training of the machine-learning interatomic potential based on an artificial neural network for estimating the Helmholtz free energy of alkali metals 

•   Shogo Fukushima, Kohei Shimamura, Akihide Koura, Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 92, No. 054005 (5 pp.) (2023)   

•   DOI: 10.7566/JPSJ.92.054005 

48. Squishing Skyrmions: Symmetry-Guided Dynamic Transformation of Polar Topologies Under Compression

•   Thomas Linker, Ken-ichi Nomura, Shogo Fukshima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta

•   The Journal of Physical Chemistry Letters ,  Vol. 13, pp.11335-11345  (2022)   

•   DOI: 10.1021/acs.jpclett.2c03029

47. Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S

•   Masaaki Misawa, Hinata Hokyo, Shogo Fukushima, Kohei Shimamura, Akihide Koura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   Scientific Reports,  Vol. 12, No. 19458  (8 pp.) (2022)  

•   DOI: 10.1038/s41598-022-24004-z

46. Towards computational polar-topotronics: Multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires

•   Thomas Linker, Shogo Fukshima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Ken-ichi Nomura, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta

•   Frontiers in Nanotechnology,  Vol. 4, No. 884149  (7 pp.) (2022)  

•   DOI: 10.3389/fnano.2022.884149

45. Hydrogen Bonding in Liquid Ammonia 

•   Aravind Krishnamoorthy, Ken-ichi Nomura, Nitish Baradwaj, Kohei Shimamura, Ruru Ma, Shogo Fukushima, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   The Journal of Physical Chemistry Letters ,  Vol. 13, pp.7051-7057  (2022)  

•   DOI: 10.1021/acs.jpclett.2c01608

44. Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

•   Thomas Linker, Ken-ichi Nomura, Anikeya Aditya, Shogo Fukushima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Pankaj Rajak, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta

•   Scientific Advances,  Vol. 8, No. eabk2625 (7 pp.) (2022)  

•   DOI: 10.1126/sciadv.abk2625

43. Importance of Adjusting Coefficients in Cost Function for Construction of High-Accuracy Machine-Learning Interatomic Potential

•   Ayu Irie, Kohei Shimamura, Akihide Koura, and Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 91, No. 045002 (2 pp.) (2022)  

•   DOI: 10.7566/JPSJ.91.045002

42. Thermal conductivity calculation based on Green–Kubo formula using ANN potential for β-Ag2Se

•   Yusuke Takeshita, Kohei Shimamura, Shogo Fukushima, Akihide Koura, and Fuyuki Shimojo

•   Journal of Physics and Chemistry of Solids,  Vol. 163, No. 110580 (8 pp.) (2022)  

•   DOI: 10.1016/j.jpcs.2022.110580

41. Improvement of the Force Field for β-D-Glucose with Machine Learning

•   Makoto Ikejo, Hirofumi Watanabe, Kohei Shimamura, and Shigenori Tanaka

•   Molecules,  Vol. 26, No. 6691 (18 pp.) (2021)  

•   DOI: 10.3390/molecules26216691

40. Reproduction of Melting and Crystallization of Sodium by Machine-Learning Interatomic Potential based on Artificial Neural Networks 

•   Ayu Irie, Shogo Fukushima, Akihide Koura, Kohei Shimamura, and Fuyuki Shimojo

•   Journal of the Physical Society of Japan,  Vol. 90, No. 094603 (7 pp.) (2021)  

•   DOI: 10.7566/jpsj.90.094603

39. Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments 

•   Pankaj Rajak, Nitish Baradwaj, Ken-ichi Nomura, Aravind Krishnamoorthy, Jose P. Rino, Kohei Shimamura, Shogo Fukushima, Fuyuki Shimojo, Rajiv. K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   Journal of Physical Chemistry Letters,  Vol. 12, pp. 6020–6028 (2021)  

•   DOI: 10.1021/acs.jpclett.1c01272

38. Estimating Thermal Conductivity of α-Ag2Se Using ANN Potential with Chebyshev Descriptor    

•   Kohei Shimamura, Yusuke Takeshita, Shogo Fukushima, Akihide Koura, and Fuyuki Shimojo

•   Chemical Physics Letters,  Vol. 778, No. 138748 (7 pp.) (2021)  

•   DOI: 10.1016/j.cplett.2021.138748

•   Editor's choice

37. Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics    

• Aravind Krishnamoorthy, Ken-ichi Nomura, Nitish Baradwaj, Kohei Shimamura, Pankaj Rajak, Ankit Mishra, Shogo Fukushima, Fuyuki Shimojo, Rajiv Kalia, Aiichiro Nakano, and Priya Vashishta

•   Physical Review Letters,  Vol. 126, No. 216403 (7 pp.) (2021)  

•   DOI: 10.1103/PhysRevLett.126.216403

•   Editor's Suggestion

36. Computational and training requirements for interatomic potential based on artificial neural network for estimating low thermal conductivity of silver chalcogenides    

•   Kohei Shimamura,  Yusuke Takeshita,  Shogo Fukushima,  Akihide Koura, and  Fuyuki Shimojo

•   Journal of Chemical Physics,  Vol. 153, No. 234301 (10 pp.) (2020)  

•   DOI: 10.1063/5.0027058

35. Optically induced three-stage picosecond amorphization in low-temperature SrTiO3    

•   Thomas Linker, Subodh Tiwari, Shogo Fukushima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Ken-ichi Nomura, Kohei Shimamura, Fuyuki Shimojo, and Priya Vashishta

•   Journal of Physical Chemistry Letters,  Vol. 11, pp.9605-9612 (2020)  

•   DOI: 10.1021/acs.jpclett.0c02873

34. Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase – inhibitor complex   

•   Shusuke Tokutomi, Kohei Shimamura, Kaori Fukuzawa, Shigenori Tanaka

•   Chemical Physics Letters,  Vol. 757, No. 137883 (8 pp.) (2020)  

•   DOI: 10.1016/j.cplett.2020.137883 

33. Molecular Dynamics Study of Thermal Conductivity of Silver Chalcogenides   

•   Shogo Fukushima, Kohei Shimamura, Akihide Koura,  and Fuyuki Shimojo

•   Physica Status Solidi B,  Vol. 257, No. 2000183 (5 pp.) (2020)  

•   DOI: 10.1002/pssb.202000183 

32. Application of first-principles-based artificial neural network potentials to multiscale-shock dynamics simulations on solid materials   

•   Masaaki Misawa, Shogo Fukushima, Akihide Koura, Kohei Shimamura, Fuyuki Shimojo, Subodh C. Tiwari, Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta   

•   Journal of Physical Chemistry Letters,  Vol. 11, pp. 4536-4541  (2020)  

•   DOI: 10.1021/acs.jpclett.0c00637 

31. Temperature relaxation in binary hard-sphere mixture system: Molecular dynamics and kinetic theory study

•   Shigenori Tanaka and Kohei Shimamura  

•   Journal of Chemical Physics,  Vol. 153, No. 034114 (11 pp.) (2020)  

•   DOI: 10.1063/5.0011181 

30. Thermodynamic integration by neural network potentials based on first-principles dynamic calculations  

•   Shogo Fukushima, Eisaku Ushijima, Hiroyuki Kumazoe, Akihide Koura, Fuyuki Shimojo, Kohei Shimamura, Masaaki Misawa, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta  

•   Physical Review B,  Vol. 100, No.214108 (8 pp.) (2019) 

•   DOI: 10.1103/PhysRevB.100.214108 

29. Hydrogen Bond Preserving Stress Release Mechanism Is Key to the Resilience of Aramid Fibers 

•   Subodh C. Tiwari, Kohei Shimamura, Ankit Mishra, Fuyuki Shimojo, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, and Paulo S. Branicio 

•   The Journal of Physical Chemistry B,  Vol. 123, pp.9719-9723  (2019)

•   DOI: 10.1021/acs.jpcb.9b08168 

28. Guidelines for Creating Artificial Neural Network Empirical Interatomic Potential from First-Principles Molecular Dynamics Data under Specific Conditions and Its Application to α-Ag2Se

•   Kohei Shimamura, Shogo Fukushima, Akihide Koura, Fuyuki Shimojo, Masaaki Misawa, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Takashi Matsubara, and Shigenori Tanaka

•   Journal of Chemical Physics,  Vol. 151, No.124303 (10 pp.) (2019)

•   DOI: 10.1063/1.5116420 

27. QXMD: an open-source program for nonadiabatic quantum molecular dynamics 

•   Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Lindsay Bassman Oftelie, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta 

•   SoftwareX,  Vol. 10, No.100307   (5 pp.) (2019)

•   DOI: 10.1016/j.softx.2019.100307

26. Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean

•   Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, and Shigenori Tanaka

•   Journal of Computational Chemistry, Vol. 40, pp. 349-359 (2019)

•   DOI: 10.1002/jcc.25606

25. Meteorite impacts on ancient oceans opened up multiple NH3 production pathways

•   Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, and Shigenori Tanaka

•   Physical Chemistry Chemical Physics, Vol. 19, pp. 11655-11667 (2017)

•   DOI: 10.1039/c7cp00870h 

24. Meteorite impact-induced rapid NH3 production on early earth: ab initio molecular dynamics simulation      

•   Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, and Shigenori Tanaka

•   Scientific Reports, Vol. 6, No.38953 (10 pp.) (2016)

•   DOI: 10.1038/srep38953

23. Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: ab initio molecular dynamics simulation      

•   Shinya Sugiura, Yasushi Shibuta, Kohei Shimamura, Masaaki Misawa, Fuyuki Shimojo, and Shu Yamaguchi

•   Solid State Ionics, Vol. 285, pp. 209-214 (2016)

•   DOI: 10.1016/j.ssi.2015.06.008

22. Nanocarbon synthesis by high-temperature oxidation of nanoparticles  

•   Ken-ichi Nomura, Rajiv K. Kalia, Ying Li, Aiichiro Nakano, Pankaj Rajak, Chunyang Sheng, Kohei Shimamura, Fuyuki Shimojo, and Priya  Vashishta

•   Scientific Reports, Vol. 6, No.24109 (7 pp.) (2016)

•   DOI: 10.1038/srep24109 

21. Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: an ab initio molecular dynamics study      

•   Kohei Shimamura, Tomoya Hakamata, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   Journal of Chemical Physics, Vol. 145, No.224503 (9 pp.) (2016)

•   DOI: 10.1063/1.4971791 

20. The nature of free-carrier transport in organometal halide perovskites

•   Tomoya Hakamata, Kohei Shimamura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   Scientific Reports, Vol. 6, No.19599 (5 pp.) (2016)

•   DOI: 10.1038/srep19599

19. Crystalline anisotropy of shock-induced phenomena: omni-directional multiscale shock technique      

•   Kohei Shimamura, Masaaki Misawa, Satoshi Ohmura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•   Applied Physics Letters, Vol. 108, No.071901 (5 pp.) (2016)

•   DOI: 10.1063/1.4942191 

18. Dissociation dynamics of ethylene molecules on a Ni cluster using ab initio molecular dynamics simulations      

•   Kohei Shimamura, Yasushi Shibuta, Satoshi Ohmura, Rizal Arifin, and Fuyuki Shimojo

•   Journal of Physics: Condensed Matter, Vol. 28, No.145001 (11 pp.) (2016)

•   DOI: 10.1088/0953-8984/28/14/145001

17. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision

•   Ying Li, Rajiv K. Kalia, Masaaki Misawa, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, and Priya Vashshita

•   Nanoscale, Vol. 8, pp.9714-9720 (2016)

•   DOI: 10.1039/c5nr08769d 

16. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

•   Kohei Shimamura, Masaaki Misawa, Ying Li, Rajiv K. Kalia, Aiichiro Nakano, Fuyuki Shimojo, and Priya Vashishta

•   Applied Physics Letters, Vol. 107, No.231903 (5 pp.) (2015)

•   DOI: 10.1063/1.4937268 

15. First principles calculation of CH4 decomposition on nickel (111) surface

•   Rizal Arifin, Yasushi Shibuta, Kohei Shimamura, and Fuyuki Shimojo

•   The European Physical Journal B, Vol. 88, No. 303 (9 pp.) (2015)

•   DOI: 10.1140/epjb/e2015-60557-7

14. Ab initio molecular dynamics simulation of ethanol decomposition on platinum cluster at initial stage of carbon nanotube growth

•   Yasushi Shibuta, Kohei Shimamura, Rizal Arifin, and Fuyuki Shimojo

•   Chemical Physics Letters, Vol. 636, pp.110-116 (2015)

•   DOI: 10.1016/j.cplett.2015.07.035 

13. Ab initio molecular dynamics simulation of ethylene reaction on nickel (111) surface

•   Rizal Arifin, Yasushi Shibuta, Kohei Shimamura, Fuyuki Shimojo, and Shu Yamaguchi

•    Journal of Physical Chemistry C, Vol. 119, pp.3210-3216 (2015)

•   DOI: 10.1021/jp512148b

12. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

•   Evan Brown, Chunyang Sheng, Kohei Shimamura, Fuyuki Shimojo, and Aiichiro Nakano

•   The Journal of Applied Physics, Vol. 117, No.054307 (8 pp.) (2015)

•   DOI: 10.1063/1.4907534 

11. Oxygen 2p partial density of states in a typical oxide glass B2O3

•   Shinya Hosokawa, Hitoshi Sato, Kojiro Mimura, Yasuhisa Tezuka, Daiki Fukunaga, Kohei Shimamura, and Fuyuki Shimojo

•    Journal of the Physical Society of Japan, Vol.83, No.114601 (6 pp.) (2014)

•    DOI: 10.7566/JPSJ.83.114601

10. Rapid hydrogen production from water using aluminum nanoclusters: a quantum molecular dynamics simulation study

•   Priya Vashishta, Fuyuki Shimojo, Satoshi Ohmura, Kohei Shimamura, Weiwei Mou, Rajiv K. Kalia, and Aiichiro Nakano

•   Solid State Ionics, Vol.262, pp.908-910 (2014)

•   DOI: 10.1016/j.ssi.2013.12.025 

9. Low reactivity of methane on copper surface during graphene synthesis via CVD process: ab initio molecular dynamics simulation

• Yasushi Shibuta, Rizal Arifin, Kohei Shimamura, Tomoya Oguri, Fuyuki Shimojo, and Shu Yamaguchi

• Chemical Physics Letters, Vol.610-611, pp.33-38 (2014)

• DOI: 10.1016/j.cplett.2014.06.058 

8. Hydrogen-on-demand using metallic alloy nanoparticles in water

• Kohei Shimamura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi Nomura, and Priya Vashishta

• Nano Letters, Vol.14, pp.4090-4096 (2014)

• DOI: 10.1021/nl501612v

7. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

• Fuyuki Shimojo, Shinnosuke Hattori, Rajiv K. Kalia, Manaschai Kunaseth, Weiwei Mou, Aiichiro Nakano, Ken-ichi Nomura, Satoshi Ohmura,     Pankaj Rajak, Kohei Shimamura, and Priya Vashishta

• Journal of Chemical Physics, Vol.140, No.18A529 (14 pp.) (2014)

• DOI: 10.1063/1.4869342

6. Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular     dynamics simulation

• Tomoya Oguri, Kohei Shimamura, Yasushi Shibuta, Fuyuki Shimojo, and Shu Yamaguchi

• Chemical Physical Letters, Vol.595-596, pp.185-191 (2014)

• DOI: 10.1016/j.cplett.2014.02.002

 5. Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate 

•  Zaoshi Yuan, Kohei Shimamura, Fuyuki Shimojo, and Aiichiro Nakano

•  Journal of Applied Physics, Vol.114, No.074316 (7 pp.) (2013)

•  DOI: 10.1063/1.4818957 

4. Bonding and structure of ceramic-ceramic interfaces

•  Kohei Shimamura, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

•  Physical Review Letters, Vol.111, No.066103 (5 pp.) (2013)

•  DOI: 10.1103/PhysRevLett.111.066103

3. Effects of twins on the electronic properties of GaAs

• Kohei Shimamura, Zaoshi Yuan, Fuyuki Shimojo, and Aiichiro Nakano

• Applied Physics Letters, Vol.103, No.022105 (4 pp.) (2013)

• DOI: 10.1063/1.4811746

2.  Ab initio molecular dynamics simulation of the dissociation of ethanol on a nickel cluster: understanding the initial stage of metal-catalyzed growth of carbon nanotubes

•  Tomoya Oguri, Kohei Shimamura, Yasushi Shibuta, Fuyuki Shimojo, and Shu Yamaguchi 

•  Journal of Physical Chemistry C, Vol.117, pp.9983-9990 (2013)

•  DOI: 10.1021/jp403006m

1. Ab initio molecular dynamics simulation of dissociation of methane on nickel(111) surface: Unravelling initial stage of graphene growth via a CVD technique

• Yasushi Shibuta, Rizal Arifin, Kohei Shimamura, Tomoya Oguri, Fuyuki Shimojo, and Shu Yamaguchi

• Chemical Physics Letters, Vol.565, pp.92-97 (2013)

• DOI: 10.1016/j.cplett.2013.02.038

9.   Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics

Pankaj Rajak, Anikeya Aditya, Shogo Fukushima, Rajiv K. Kalia, Thomas Linker, Kuang Liu, Ye Luo, Aiichiro Nakano, Ken-Ichi Nomura, Kohei Shimamura, Fuyuki Shimojo, and Priya Vashishta

2021 IEEE International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2021 - In conjunction with IEEE IPDPS 2021, pp. 943-946 (2021)

DOI: 10.1109/IPDPSW52791.2021.00145

8.   First principles molecular dynamics simulation of graphene growth on Nickel (111) surface

Rizal Arifin, Yasushi Shibuta, Kohei Shimamura, and Fuyuki Shimojo

IOP Conference Series: Materials Science and Engineering Vol. 128 No. 012032 (7 pp.) (2016)

DOI: 10.1088/1757-899X/128/1/012032

7.   Reactive Molecular Dynamics Simulations, Data Analytics and Visualization

Priya Vashishta, Rajiv K. Kalia, Aiichiro Nakano, Ying Li, Ken-ichi Nomura, Adarsh Shekhar, Fuyuki Shimojo, Kohei Shimamura. and Manaschai Kunaseth

Materials Research Society Symposium Proceedings, Vol. 1756 pp. 1-12 (2015)

DOI: 10.1557/opl.2015.201

6.   Ab Initio Molecular Dynamics Simulation of Oxygen Adsorption and Electron Transfer on SOFC Cathode

Shinya Sugiura, Yasushi Shibuta, Kohei Shimamura, Masaaki Misawa, Fuyuki Shimojo, and Shu Yamaguchi

ECS Transactions, Vol. 68, pp. 3229-3237 (2015)

DOI: 10.1149/06801.3229ecst 

5.   Reaction of ethylene molecules with a nickel cluster: ab initio molecular dynamics study

Kohei Shimamura, Rizal Arifin, Tomoya Oguri, Yasushi Shibuta, Satoshi Ohmura, Fuyuki Shimojo, and Shu Yamaguchi

Transactions of the Materials Research Society of Japan, Vol. 40, pp.215-218 (2015)

DOI: 10.14723/tmrsj.40.215 

4.   Divide-conquer-recombine: an algorithmic pathway toward metascalability

Aiichiro Nakano, Shinnosuke Hattori, Rajiv K. Kalia, Weiwei Mou, Ken-ichi Nomura, Pankaj Rajak, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Satoshi Ohmura, Paul C. Messina, and Nichols A. Romero

Beowulf'14 Proceedings of the 20 Years of Beowulf Workshop on Honor of Thomas Sterling's 65th Birthday pp.17-27 (2014)

DOI: 10.1145/2737909.2737911 

3.   Metascalable quantum molecular dynamics simulations of hydrogen-on-demand

Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Kohei Shimamura, Fuyuki Shimojo, Manaschai Kunaseth, Paul C. Messina and Nichols A. Romero

Proceedings of Supercomputing SC14, pp.661-673 (2014)

DOI: 10.1109/SC.2014.59 

2.    Ab initio study of dissociation reaction of ethylene molecules on Ni cluster

Kohei Shimamura, Tomoya Oguri, Shibuta Yasushi, Satoshi Ohmura, Fuyuki Shimojo, and Shu Yamaguchi

The Journal of Physics: Conference Series, Vol 454, No.012022 (7 pp.) (2013)

DOI: 10.1088/1742-6596/454/1/012022 

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DOI: 10.1088/1742-6596/402/1/012044 

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DOI: 10.4131/jshpreview.31.132 

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セラミックス,  Vol. 56, pp. 674–677 (2021)  

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日本神経回路学会誌 Vol. 26, No. 4,  pp.145-155 (2019) 

DOI: 10.3902/jnns.26.145 

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