RIKEN Center for Computational Science Computational Molecular
Science Research Team
About us
The primary goal of the present project is to develop our own theoretical and computational molecular theory in order to perform first-principle calculations on large-size and complicated molecular systems including nano- and bio-materials. The project involves the novel development of theory, algorithm, and software, which will be made possible through the collaborative use of the K computer across the fields of computational science and computer science. In addition, by developing our own theory and software, we will create new computational applications for theoretical molecular designs as well as theoretical clarifications of chemical reactions and properties. We hope to lead the way toward a new frontier of computational science.
Development of Original Molecular Theory
An atomic- and molecular-level understanding of drug actions and the mechanisms of a variety of chemical reactions will provide insight for developing new drugs and materials.
Quantum Chemistry Software NTChem
Quantum chemistry software comprises immensely useful tools in material and biological science research.
Publication
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101
"Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity"
William Dawson, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E Ratcliff, Luigi Genovese
10.1002/wcms.1574
WIREs Comput Mol Sci., 12, e1574 (2022).
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100
"Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition"
Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi
10.1016/j.cplett.2022.139439
Chem. Phys. Lett., 793, 139439 (2022).
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99
"Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP"
Bun Chan, William Dawson, Takahito Nakajima
10.1021/acs.jpca.2c02032
J. Phys. Chem. A, 126, 2397–2406 (2022).
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98
"Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids"
Bun Chan, William Dawson, Takahito Nakajima
10.1021/acs.jpca.2c00308
J. Phys. Chem. A, 126, 2119–2126 (2022).
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97
"Higher-order transition state approximation"
Takahito Nakajima, Kimihiko Hirao, Bun Chan
10.1063/5.0086173
J. Chem. Phys., 156, 114112 (2022).