1. Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations

K. Nomura, S. Hattori, S. Ohmura, I. Kanemasu, K. Shimamura, N. Dasgupta, A. Nakano R. K. Kalia, P. Vashishta                               
The Journal of Physical Chemistry Letters 16 (25), 6637-6644 (2025 )
DOI: 10.1021/acs.jpclett.5c00605 

2. WDM物性研究における第一原理分子動力学計算 Quantum Molecular Dynamics Approach to High Pressure Research
   村山大輔、大村訓史、竹歳加偉、尾崎典雅
   J. Plasma Fusion Res. Vol.101, No.8 317-321 (2025)
   プラズマ核融合学会誌　第101巻8号　p317-321

3. Influence of H2S on carbon aggregation processes under high temperature and pressure conditions
   D. Murayama, S. Ohmura, R. Kodama, and N. Ozaki
   Phys. Rev. B 111, 024308 (2025)
   DOI: https://doi.org/10.1103/PhysRevB.111.024308

4. Molecular dynamics study of uniaxial tensile and compressive behavior of crystalline and amorphous tobermorite 

I. Kanemasu and S. Ohmura

Springer Proceedings in Physics accepted (2025)

5. 第一原理分子動力学法による1.1-nmトバモライトが有する層状構造の力学特性
   金舛育実、大村訓史、竹田宜典、下條冬樹
   セメント・コンクリート論文集, 78 巻 p. 18-25 (2025)
   DOI: https://doi.org/10.14250/cement.78.18

6.  Photoinduced dynamics during electronic transfer from narrow to wide bandgap layers in one-dimensional heterostructured materials  
   Y. Saida, T. Gauthier, H. Suzuki, S. Ohmura, R. Shikata, Y. Iwasaki, G. Noyama, M. Kishibuchi, Y. Tanaka, W. Yajima, N. Godin, G. Privault, T. Tokunaga, S. Ono, S. Koshihara, Y. Hayashi, K. Tsuruta, R. Bertoni and M. Hada,
   Nature Communications 15, 4600 (2024)
   DOI: https://doi.org/10.1038/s41467-024-48880-3 

7. 分子動力学法による結晶状態と非晶質状態の11Åトバモライトの局所力学特性
   金舛育実、大村訓史、竹田宜典 
   セメント・コンクリート論文集, 77 巻 p. 9-16 (2024)
   DOI: https://doi.org/10.14250/cement.77.9  

8. Chemical bonding properties of liquid methane under high-density conditions 

D. Murayama, S. Ohmura, R. Kodama, and N. Ozaki  

      Journal of Applied Physics 134 095902 (2024) 

       DOI: https://doi.org/10.1063/5.0156913

9. Lattice constants and magnetism of L10-ordered FePt under high pressure

S. Sawada, K. Okai, H. Fukui, R. Takahashi, N. Ishimatsu, H. Maruyama, N. Kawamura, S. Kawaguchi, N. Hirao, T. Seki, K. Takanashi, S. Ohmura, and H. Wadati

　 Applied Physics Letters 122 152406-1~152406-5 (2023) 

10. Development of a Multitimescale Time-Resolved Electron Diffraction Setup: Photoinduced Dynamics of Oxygen Radicals on Graphene Oxide 

Y. Saida, R Shikata, K. En-ya, S. Ohmura, Y. Nishina, and M. Hada 

The Journal of Physical Chemistry A 126 6301~6308 (2022)

11.  Ab Initio Molecular–Dynamics Study of Structural and Bonding Properties of Liquid Fe–Light–Element–O Systems Under High Pressure 

S. Ohmura, F. Shimojo, and T. Tsuchiya

Frontiers in Earth Science 10 873088 (9pp) (2022)

12. Tracking the light-driven layer stacking of graphene oxide 

M. Hada, S. Ohmura, Y. Yamamoto, Y. Kishibe, W. Yajima, R. Shikata, T. Iguchi, K. Akada, S. Yoshida, J. Fujita, S. Koshihara, and Y. Nishina 

Carbon 183 612~619 (2021)

13. Photoinduced oxygen transport in cobalt double-perovskite crystal EuBaCo2O5.39 

 M. Hada, S. Ohmura, T. Ishikawa, M. Saigo, N. Keio, W. Yajima, T. Suzuki, D. Urushihara, K. Takubo, Y. Masaki, M. Kuwahara, K. Tsuruta, Y. Hayashi, J. Matsuo, T. Yokoya, K. Onda, F. Shimojo, M. Hase, S. Ishihara, T. Asaka, and Y. Okimoto 

Applied Materials Today 24 101167 (9pp) (2021)

14. Liquid Structure of Tantalum under Internal Negative Pressure 

K. Katagiri, N. Ozaki, S. Ohmura, B. Albertazzi, Y. Hironaka, Y. Inubushi, K. Ishida, M. Koenig, K. Miyanishi, H. Nakamura, M. Nishikino, T. Okuchi, T. Sato, Y. Seto, K. Shigemori, K. Sueda, Y. Tange, T. Togashi, Y. Umeda, M. Yabashi, T. Yabuuchi, and R. Kodama 

Physical Review Letters 126 175503 (6pp) (2021)

15. Dissociation mechanism from highly charged bromophenol: ab initio molecular dynamics simulations 

S. Ohmura, K. Nagaya, F. Shimojo, and M. Yao

Zeitschrift fur Physikalische Chemie 235 169~187 (2021)

16. Structures of Liquid Iron–Light‐Element Mixtures under High Pressure 

S. Ohmura, T. Tsuchiya, and F. Shimojo

physica status solidi B 257 2000098 (7pp) (2020)

17. 共有結合にとらわれた原子が液体中でどのように動くのか――共有結合性液体の高圧物性 

大村訓史, 下條冬樹, 土屋卓久

日本物理学会誌 74(9) 621-626 (2019)

18. Selective Reduction Mechanism of Graphene Oxide Driven by the Photon Mode versus the Thermal Mode

M. Hada, K. Miyata, S. Ohmura, Y. Arashida, K. Ichiyanagi, I. Katayama, T. Suzuki, W. Chen, S. Mizote, T. Sawa, T. Yokoya, T. Seki, J. Matsuo, T. Tokunaga, C. Itoh, K. Tsuruta, R. Fukaya , S. Nozawa, S. Adachi, J. Takeda, K. Onda, S. Koshihara, Y. Hayashi and Y. Nishina  

ACS Nano 13 10103~10112 (2019)

19. QXMD: An open-source program for nonadiabatic quantum molecular dynamics

F. Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K. Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, and P. Vashishta 

Software X 10 100307 (5pp) (2019) 

20. Structural change in liquid sulphur from chain polymeric liquid to atomic simple liquid under high pressure

S. Ohmura and F. Shimojo

Journal of Physics: Condensed Matter 31 215101 (9pp) (2019)

21. Femtosecond charge and molecular dynamics of I-containing organic molecules induced by intense X-Ray free-

electron laser pulses

K. Nagaya, K. Motomura, E. Kukk, Y. Takahashi, K. Yamazaki, S. Ohmura, H. Fukuzawa, S. Wada, S. Mondal, T. Tachibana, Y. Ito, R. Koga, T. Sakai, K. Matsunami, K. Nakamura, M. Kanno, A. Rudenko, C. Nicolas, X.-J. Liu, C. Miron, Y. Zhang, Y. Jiang, J. Chen, M. Anand, D. E. Kim, K. Tono, M. Yabashi, M. Yao, H. Kono, and K. Ueda 

Faraday discussions 194 537~562 (2016) 

22. Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse

K. Nagaya, K. Motomura, E. Kukk, H. Fukuzawa, S. Wada, T. Tachibana, Y. Ito, S. Mondal, T. Sakai, K. Matsunami, R. Koga, S. Ohmura, Y. Takahashi, M. Kanno, A. Rudenko, C. Nicolas, X.-J. Liu, Y. Zhang, J. Chen, A. Mailam, Y. H. Jiang, D.-E. Kim, K. Tono, M. Yabashi, H. Kono, C. Miron, M. Yao, and K. Ueda 

Physical Review X 6 021035 (9pp) (2016) 

23. Dissociation dynamics of ethylene molecules on a Ni cluster using ab initio molecular dynamics simulations
    K. Shimamura, Y. Shibuta, S. Ohmura, R. Arifin, and F. Shimojo
    Journal of Physics: Condensed Matter 28 145001 (11pp) (2016)

24. Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique
    K. Shimamura, M. Misawa, S. Ohmura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 108 071901 (5pp) (2016)

25. Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule
    S. Ohmura, K. Tsuruta, F. Shimojo, and A. Nakano
    AIP Advances 6 015305 (7pp) (2016) 

26. Intermolecular correlations of racemic mixtures – comparison between liquid S2Cl2 and Se2Br2

     H. Shimakura, Y. Kawakita, S. Ohmura, K. Ohara, S. Takeda, and S. Ohno 

     Molecular Physics 114 297~303 (2016) 

27. Charge and Nuclear Dynamics Induced by Deep Inner-Shell Multiphoton Ionization of CH3I Molecules by Intense X-ray      

     Free-Electron Laser Pulses

     K. Motomura, E. Kukk, H. Fukuzawa, S. Wada, K. Nagaya, S. Ohmura, S. Mondal, T. Tachibana, Y. Ito, R. Koga, T. Sakai, K. Matsunami, A. Rudenko, C.

     Nicolas, Xiao-Jing Liu,  C. Miron, Y. Zhang, Y. Jiang, J. Chen, M. Anand, D. E. Kim, K. Tono, M. Yabashi, M. Yao, and K. Ueda 

    The Journal of Physical Chemistry Letters 6 2944~2949 (2015)

28. Structural Changes of Short- and Intermediate-Range Order in Liquid Arsenic under Pressure
    S. Ohmura, A. Chiba, Y. Yanagawa, A. Koura, K. Tsuji, and F. Shimojo
    Journal of the Physical Society of Japan 84 094602 (6 pp) (2015)

29. Non-equilibrium dynamics in disordered materials: ab initio molecular dynamics simulations

S. Ohmura, K. Nagaya, F. Shimojo, and M. Yao

AIP Conference Proceedings 1673 020006 (4pp) (2015) 

30. Structural Properties of Fe2O3 at High Temperatures

      M. Misawa, S. Ohmura, and F. Shimojo

Journal of the Physical Society of Japan 83 105002 (2pp) (2014)

31. Rapid hydrogen production from water using aluminum nanoclusters: A quantum molecular dynamics simulation study

P.Vashishta, F. Shimojo, S. Ohmura, K. Shimamura, W. Mou, R. K. Kalia, and A. Nakano

     Solid State Ionics 262 908~910 (2014)

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

 F. Shimojo, S. Hattori, R. K. Kaila, M. Kunaseth, W. Mou, A. Nakano, K. Nomura, S. Ohmura, P. Rajak, K. Shimamura,and P. Vashishta

The Journal of Chemical Physics 140 18A529 (14pp) (2014)

33. Ab initio Molecular-Dynamics Study of Dissociation Mechanism of Highly Charged Molecules

S. Ohmura, K. Nagaya, F. Shimojo, and M. Yao

Journal of Physics: Conference Series 510 012039 (8pp) (2014) 

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

K. Shimamura, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, and S. Yamaguchi

Journal of Physics: Conference Series 454 012022 (7pp) (2013) 

35.  Dynamic Structure of a Molecular Liquid S0.5Cl0.5: Ab initio Molecular-Dynamics Simulations

S. Ohmura, H. Shimakura, Y. Kawakita, F. Shimojo, and M. Yao

Journal of the Physical Society of Japan. 82 074602 (7pp) (2013)

36. Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: An ab initio molecular dynamics study

A. Koura, S. Ohmura, and F. Shimojo,

The Journal of Chemical Physics 138 134504 (7pp) (2013)

37.  Large nonadiabatic quantum molecular dynamics simulations on parallel computers

F. Shimojo, S. Ohmura, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta 

Computer Physics Communications 184 1~8 (2013)

38. Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface

W. Mou, S. Ohmura, F. Shimojo, and A. Nakano

      Applied Physics Letters 100 203306 (5pp) (2012)

39. Enhanced charge transfer by phenyl groups at a rubrene/C60 interface

W. Mou, S. Ohmura, S. Hattori, K. Nomura, F. Shimojo, and A. Nakano 

      The Journal of Chemical Physics 136 184705 (6pp) (2012)

40. Molecular-Dynamics Study of Void-Formation inside Silicon Wafers in Stealth Dicing

K.Shimamura, J. Okuma, S. Ohmura and F.Shimojo

Journal of Physics : Conference Series 402 012044 (9pp) (2012)

41. Ab initio molecular dynamics study of diffusion mechanism in liquid B2O3 under pressure

S. Ohmura and F. Shimojo

Journal of Physics: Conference Series 402 012012 (7pp) (2012)

42. Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory

F. Shimojo, S. Ohmura, A. Nakano, R. K. Kalia, and P. Vashishta

The European Physical Journal - Special Topics 196 53~63 (2011)

43. Atomic diffusion in covalent liquids under pressure from ab initio molecular dynamics

S. Ohmura, R. Yoshimura, and F. Shimojo

EPJ Web of Conferences 15 02003 (4pp) (2011) 

44. Ab initio molecular-dynamics study of structural and electronic properties of liquid MgSiO3 under pressure

R. Yoshimura, S. Ohmura, and F. Shimojo

EPJ Web of Conferences 15 02004 (4pp) (2011) 

45.  Polymerization transition in liquid AsS under pressure: An ab initio molecular dynamics study  

S. Ohmura and F. Shimojo

Physical Review B 84 224202 (7pp) (2011)

46.  Ab initio molecular dynamics study of the metallization of liquid selenium under pressure 

S. Ohmura and F. Shimojo

Physical Review B 83 134206 (7pp) (2011) 

47. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

W. Mou, S. Ohmura, A. Hemeryck, F. Shimojo, R. K. Kalia, M. Kunaseth, A. Nakano, and P. Vashishta 

AIP Advances 1 042149 (13pp) (2011) 

48.  Reaction of aluminum clusters with water

S. Ohmura, F. Shimojo, R. K. Kalia, M. Kunaseth, A. Nakano, and P. Vashishta

The Journal of Chemical Physics 134 244702 (8pp) (2011)

49. Atomistic mechanisms of rapid energy transport in light-harvesting molecules

S. Ohmura, S. Koga, I. Akai, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta 

Applied Physics Letters 98, 113302 (3pp) (2011)

50. Molecular Dynamics Simulations of Rapid Hydrogen Production from Water Using Aluminum Clusters as Catalyzers

F. Shimojo, S. Ohmura, R. K. Kalia, A. Nakano, and P. Vashishta

Physical Review Letters 104 126102 (4pp) (2010)

51. Ab initio molecular-dynamics study of structural, bonding, and dynamic properties of liquid B2O3 under pressure

S. Ohmura and F. Shimojo

Physical Review B 81 014208 (8pp) (2010)

52. Ab initio Molecular-Dynamics Study of Intermolecular Correlations in Liquid Se0.5Cl0.5

A. Koga, S. Ohmura, F. Shimojo

Journal of the Physical Society of Japan 78 074601 (6pp) (2009)

53. Anomalous pressure dependence of self-diffusion in liquid B2O3: An ab initio molecular dynamics study

S. Ohmura and F. Shimojo,

Physical Review B 80 020202(R) (4pp) (2009) 

54. Mechanism of atomic diffusion in liquid B2O3: An ab initio molecular dynamics study

S. Ohmura and F. Shimojo,

Physical Review B 78 224206 (6pp) (2008)