Zobrazeno 1 - 10
of 299
pro vyhledávání: '"Kazuo Kitaura"'
Publikováno v:
Physical Chemistry Chemical Physics. 23:18936-18950
The origin of enantioselectivity in asymmetric catalysis is often built around the differential steric interaction in the enantiocontrolling transition states (TSs). A closer perusal of enantiocontrolling TSs in an increasingly diverse range of react
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8924e4c9fd1efc1d691a29f37ac8b559
https://doi.org/10.1039/d1cp02499j
https://doi.org/10.1039/d1cp02499j
Autor:
Hiroya Nakata, Fedorov, Dmitri G., Federico Zahariev, Schmidt, Michael W., Kazuo Kitaura, Gordon, Mark S., Shinichiro Nakamura
Publikováno v:
Journal of Chemical Physics; 2015, Vol. 142 Issue 12, p1-10, 10p, 1 Color Photograph, 5 Charts, 3 Graphs
Publikováno v:
Recent Advances of the Fragment Molecular Orbital Method ISBN: 9789811592348
The charge transport rate constant is calculated using the Marcus theory for a pair of fragments in two different ways: neglecting and accounting for the effect of the environment. The latter is accomplished with the fragment molecular orbital (FMO)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::48c3caccdb0d587247a4c158c722b719
https://doi.org/10.1007/978-981-15-9235-5_28
https://doi.org/10.1007/978-981-15-9235-5_28
Autor:
Fedorov, Dmitri G., Kazuo Kitaura
Publikováno v:
Journal of Chemical Physics; 2017, Vol. 147 Issue 10, p1-17, 17p, 3 Diagrams, 9 Charts, 4 Graphs
Autor:
Dmitri G. Fedorov, Kazuo Kitaura
Publikováno v:
The Journal of Physical Chemistry A. 120:2218-2231
A subsystem analysis is derived incorporating interfragment interactions into the fragment properties, such as energies or charges. The relative stabilities of three alanine isomers, the α-helix, the β-turn, and the extended form are studied and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ba878d7125f340bc4a0d07edcb0b321
https://doi.org/10.1021/acs.jpca.6b00163
https://doi.org/10.1021/acs.jpca.6b00163
Autor:
Kazuo Kitaura, Dmitri G. Fedorov
Publikováno v:
The journal of physical chemistry. A. 122(6)
Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO) method is extended to treat density functional theory (DFT) and density-functional tight-binding (DFTB). Fluctuations of energy contributions are obtained from mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06537ae8f35128ddb7d621adfc6ce847
https://pubmed.ncbi.nlm.nih.gov/29337557
https://pubmed.ncbi.nlm.nih.gov/29337557
Publikováno v:
Chemical Physics Letters. 635:86-92
The analytic energy gradient is developed for open-shell fragment molecular orbital methods (FMO) interfaced with the polarizable continuum model. A pair interaction energy decomposition analysis, spin density and atomic spin populations are also dev
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::706ef2222909a6abcc23abff50777e01
https://doi.org/10.1016/j.cplett.2015.06.040
https://doi.org/10.1016/j.cplett.2015.06.040
Publikováno v:
Journal of Chemical Theory and Computation. 11:3053-3064
The fully analytic first and second derivatives of the energy in the frozen domain formulation of the fragment molecular orbital (FMO) were developed and applied to locate transition states and determine vibrational contributions to free energies. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49f88321b554816a7fbbdfad1b2e3aa3
https://doi.org/10.1021/acs.jctc.5b00277
https://doi.org/10.1021/acs.jctc.5b00277
Autor:
Kazuo Kitaura, Dmitri G. Fedorov
Publikováno v:
Fragmentation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e70801abafe35cf87f54d621d6b456fd
https://doi.org/10.1002/9781119129271.ch3
https://doi.org/10.1002/9781119129271.ch3
Autor:
Kazuo Kitaura, Dmitri G. Fedorov
Publikováno v:
The Journal of chemical physics. 147(10)
A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::350bd79beeb26be75670d8b2f0cd715f
https://pubmed.ncbi.nlm.nih.gov/28915739
https://pubmed.ncbi.nlm.nih.gov/28915739