Zobrazeno 81 - 90
of 142
pro vyhledávání: '"Manabu, Igarashi"'
Autor:
Tadaki Suzuki, Keita Nagakawa, Manabu Igarashi, Yasutaka Matsuo, Kuniharu Ijiro, Hirofumi Sawa, Kenichi Niikura
Publikováno v:
Chemistry Letters. 41:113-115
This manuscript describes the synthesis of virus capsid protein-coated Au nanoparticle (VP–AuNP) without the use of the inherent self-assembly of virus proteins into virus particles. Covalent bindi...
Publikováno v:
The Journal of Physical Chemistry A. 106:10977-10984
Direct ab initio trajectory calculations have been applied to a SN2 reaction, OH- + CH3Cl → CH3OH + Cl-. First, static ab initio molecular orbital (MO) calculations with several basis sets were examined to select the most convenient and best fit ba
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 594:61-69
Temperature and solvation effects on the hyperfine coupling constants (HFCCs) of methyl radical have been investigated by means of direct ab initio molecular dynamics (MD) method. The complexes composed of methyl radical and H 2 O molecules, CH 3 (H
Publikováno v:
Chemical Physics Letters. 363:355-361
Direct ab initio trajectory calculations have been applied to a typical microsolvated S N 2 reaction F − (H 2 O)+CH 3 Cl at hyperthermal collision energies. The branching ratios for the product channels, F − ( H 2 O )+ CH 3 Cl → Cl − + H 2 O
Publikováno v:
Chemical Physics Letters. 352:113-119
Temperature effects on the hyperfine coupling constants (hfcc's) of the methyl radical have been investigated by means of direct ab initio molecular dynamics (MD) method. The calculations showed that the hydrogen-hfcc (H-hfcc) of CH 3 increases with
Autor:
Ikuo Takashima, Manabu Igarashi, Kentaro Yoshii, Yuji Sunden, Hiroaki Kariwa, Michael R. Holbrook, Kana Yokozawa
Publikováno v:
Journal of virology. 88(10)
Tick-borne encephalitis virus (TBEV) and Omsk hemorrhagic fever virus (OHFV) are highly pathogenic tick-borne flaviviruses; TBEV causes neurological disease in humans, while OHFV causes a disease typically identified with hemorrhagic fever. Although
Publikováno v:
Physical Chemistry Chemical Physics. 3:3052-3056
Structure and vibrational frequencies of the benzene–water complex cation [BzH2O]+ have been calculated by means of density functional theory (B3LYP calculation). A planar structure with a Cs symmetry, in which all heavy atoms are located on a mole
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
International Journal of Mass Spectrometry. 197:243-252
Direct ab initio dynamics calculations on the photoelectron detachment processes of H3O− anion have been carried out by using HF/6-311G∗∗ full dimensional potential energy surface (PES). Total energy and the energy gradient of atoms were calcul
Autor:
Manabu Igarashi, Hiroto Tachikawa
Publikováno v:
Chemical Physics Letters. 303:81-86
Direct ab-initio dynamics calculations have been applied to a gas phase SN2 reaction F−+CH3Cl→CH3F+Cl−. An ab-initio potential energy surface including all degrees of freedom was used. Total energies and gradients were calculated at each time s
Autor:
Hiroto Tachikawa, Manabu Igarashi
Publikováno v:
International Journal of Mass Spectrometry. 181:151-157
Ab-initio molecular orbital (MO) and direct ab initio dynamics calculations have been applied to the gas phase S N 2 reaction F − + CH 3 Cl → CH 3 F + Cl − . Several basis sets were examined in order to select the most convenient and best fitte