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Nakai, Hiromi, Sakti, Aditya Wibawa, Nishimura, Yoshifumi (2016) Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System. The Journal of Physical Chemistry B, 120 (1). 217-221 doi:10.1021/acs.jpcb.5b12439

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Reference TypeJournal (article/letter/editorial)
TitleDivide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
JournalThe Journal of Physical Chemistry B
AuthorsNakai, HiromiAuthor
Sakti, Aditya WibawaAuthor
Nishimura, YoshifumiAuthor
Year2016 (January 14)Volume120
Issue1
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.5b12439Search in ResearchGate
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Mindat Ref. ID3886223Long-form Identifiermindat:1:5:3886223:0
GUID0
Full ReferenceNakai, Hiromi, Sakti, Aditya Wibawa, Nishimura, Yoshifumi (2016) Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System. The Journal of Physical Chemistry B, 120 (1). 217-221 doi:10.1021/acs.jpcb.5b12439
Plain TextNakai, Hiromi, Sakti, Aditya Wibawa, Nishimura, Yoshifumi (2016) Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System. The Journal of Physical Chemistry B, 120 (1). 217-221 doi:10.1021/acs.jpcb.5b12439
In(2016, January) The Journal of Physical Chemistry B Vol. 120 (1) American Chemical Society (ACS)

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Sakti, Aditya Wibawa, Nishimura, Yoshifumi, Nakai, Hiromi (2017) Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water. The Journal of Physical Chemistry B, 121 (6). 1362-1371 doi:10.1021/acs.jpcb.6b10659
Sakti, Aditya Wibawa, Nishimura, Yoshifumi, Chou, Chien-Pin, Nakai, Hiromi (2018) Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases. The Journal of Physical Chemistry A, 122 (1). 33-40 doi:10.1021/acs.jpca.7b10664
Sakti, Aditya Wibawa, Nishimura, Yoshifumi, Sato, Hiroshi, Nakai, Hiromi (2017) Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2Chemical Absorption in Aqueous Amine Solution. Bulletin of the Chemical Society of Japan, 90 (11). 1230-1235 doi:10.1246/bcsj.20170142
Sakti, Aditya Wibawa, Nishimura, Yoshifumi, Sato, Hiroshi, Nakai, Hiromi (2018) Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution. Bulletin of the Chemical Society of Japan, 91 (2). 318 doi:10.1246/bcsj.20170356
Nishimura, Yoshifumi, Nakai, Hiromi (2020) Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations. Journal of Computational Chemistry, 41 (19) 1759-1772 doi:10.1002/jcc.26217
Nishimura, Yoshifumi, Nakai, Hiromi (2019) D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations. Journal of Computational Chemistry, 40 (15). 1538-1549 doi:10.1002/jcc.25804
NISHIMURA, Yoshifumi, KAIHO, Takeaki, NAKAI, Hiromi (2015) Recent Advances in Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Simulations (DC-DFTB-MD). Journal of Computer Chemistry, Japan, 14 (3). 43-46 doi:10.2477/jccj.2015-0031
Nishizawa, Hiroaki, Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi (2016) Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation. Journal of Computational Chemistry, 37 (21). 1983-1992 doi:10.1002/jcc.24419
Nishimura, Yoshifumi, Nakai, Hiromi (2018) Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations. Journal of Computational Chemistry, 39 (2). 105-116 doi:10.1002/jcc.25086
Sakti, Aditya Wibawa, Chou, Chien-Pin, Nishimura, Yoshifumi, Nakai, Hiromi (2021) Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study. Chemistry Letters, 50 (4) 568-571 doi:10.1246/cl.200895
Yoshikawa, Takeshi, Komoto, Nana, Nishimura, Yoshifumi, Nakai, Hiromi (2019) GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding. Journal of Computational Chemistry, 40 (31). 2778-2786 doi:10.1002/jcc.26053
 
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