화학공학소재연구정보센터(CHERIC) | 연구정보 | 문헌DB

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No.	Article
1	Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics Fedorov DG, Kitaura K Journal of Physical Chemistry A, 122(6), 1781, 2018
2	Extension of the fragment molecular orbital method to treat large open-shell systems in solution Nakata H, Fedorov DG, Kitaura K, Nakamura S Chemical Physics Letters, 635, 86, 2015
3	Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts Gao Q, Yokojima S, Fedorov DG, Kitaura K, Sakurai M, Nakamura S Chemical Physics Letters, 593, 165, 2014
4	Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method Fedorov DG, Kitaura K Chemical Physics Letters, 597, 99, 2014
5	Efficient vibrational analysis for unrestricted Hartree-Fock based on the fragment molecular orbital method Nakata H, Fedorov DG, Yokojima S, Kitaura K, Nakamura S Chemical Physics Letters, 603, 67, 2014
6	Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method Nakata H, Schmidt MW, Fedorov DG, Kitaura K, Nakamura S, Gordon MS Journal of Physical Chemistry A, 118(41), 9762, 2014
7	Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method Nagata T, Fedorov DG, Kitaura K Chemical Physics Letters, 544, 87, 2012
8	Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method Fedorov DG, Kitaura K Journal of Physical Chemistry A, 116(1), 704, 2012
9	Analysis of Solute-Solvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin-Carbohydrate Complex Nagata T, Fedorov DG, Sawada T, Kitaura K Journal of Physical Chemistry A, 116(36), 9088, 2012
10	Catalyst-Controlled Torquoselectivity Switch in the 4 pi Ring-Opening Reaction of 2-Amino-2-azetines Giving beta-Substituted alpha,beta-Unsaturated Amidines Shindoh N, Kitaura K, Takemoto Y, Takasu K Journal of the American Chemical Society, 133(22), 8470, 2011