Zobrazeno 1 - 10
of 406
pro vyhledávání: '"Kimihiko Hirao"'
Autor:
Ho-Jin Lee, Shi-Wei Liu, Máté Sulyok-Eiler, Veronika Harmat, Viktor Farkas, Zoltán Bánóczi, Mouna El Khabchi, Hua-Jun Shawn Fan, Kimihiko Hirao, Jong-Won Song
Publikováno v:
Heliyon, Vol 10, Iss 12, Pp e33159- (2024)
The conformational properties of Alanine (Ala) residue have been investigated to understand protein folding and develop force fields. In this work, we examined the neighbor effect on the conformational spaces of Ala residue using model azapeptides, A
Externí odkaz:
https://doaj.org/article/8e15da5995494e1b9144799f408f3421
Autor:
Kimihiko Hirao, Yasuyuki Ishikawa
Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effe
Publikováno v:
The Journal of Physical Chemistry A. 125:10507-10513
We present an approximate approach for the calculation of ionization potential (IP) and electron affinity (EA) by exploiting the complementary energy non-linearity errors for a species M and its one-electron-ionized counterpart (M
Publikováno v:
The Journal of Physical Chemistry A. 125:3489-3502
In the present study, we have investigated the applicability of long-range-corrected (LC) functionals to a Kohn-Sham (KS) Koopmans'-type theorem. Specifically, we have examined the performance of optimally tuned LCgau-core functionals (in combination
Publikováno v:
The Journal of Chemical Physics. 158:064112
The core ionization energies of the second-period and third-period elements are studied by ΔSCF and Slater’s transition state (STS) theory by using Hartree–Fock (HF) and Kohn–Sham (KS) approximations. Electron correlation increases the estimat
Publikováno v:
The Journal of chemical physics. 156(11)
We generalize Slater’s transition state concept by deriving systematic higher-order transition state approximations. Numerical validation is performed by the calculation of transition energies for various excitations, including core, valence, and c
Autor:
Kimihiko Hirao, Bun Chan
Publikováno v:
The Journal of Physical Chemistry Letters. 11:7882-7885
We present an approximate approach for the simulation of UV/vis spectra using conventional [non-time-dependent (non-TD)] DFT computations. It uses Kohn-Sham orbitals and orbital energies to estimate both the excitation energies and the associated osc
Publikováno v:
Journal of Computational Chemistry. 41:1368-1383
A new simple and conceptual theoretical scheme is proposed for estimating one-electron excitation energies using Kohn-Sham (KS) solutions. One-electron transitions that are dominated by the promotion from one initially occupied orbital to one unoccup
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 34(19)
The Kohn–Sham density functional theory (KS-DFT) with the long-range corrected (LC) functional is applied to the benchmark dataset of 401 valence ionization potentials (IPs) of 63 small molecules of Chong, Gritsenko and Baerends (the CGB set). The
Autor:
Kimihiko Hirao
Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a whole new area and has also had a profound impact on the potential of theoretical