about
Unidirectional electronic ring current driven by a few cycle circularly polarized laser pulse: quantum model simulations for Mg-porphyrin.Simple, yet powerful methodologies for conformational sampling of proteins.Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus.Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study.A Density Functional Theory Based Protocol to Compute the Redox Potential of Transition Metal Complex with the Correction of Pseudo-Counterion: General Theory and Applications.Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene.Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution.Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins.Structural origin of copper ion containing artificial DNA: a density functional study.Effects of mercury(II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine-mercury(II)-thymine nucleobase pairs.Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents.Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes.Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes.Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect.Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior.Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations.Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins.Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase.TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins.Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds.Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: application to the folding of a mini-protein, chignolin.Multiple proton-transfer reactions in DNA base pairs by coordination of pt complex.Quantal cumulant dynamics: general theory.On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase.Theoretical study of the mechanism of hydrogenation of side-on coordinated dinitrogen activated by Zr binuclear complexes ([(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2)).Doubly N-Methylated Porphyrinoids.Development of calculation and analysis methods for the dynamic first hyperpolarizability based on the ab initio molecular orbital-quantum master equation method.Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study.Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings.Accurate standard hydrogen electrode potential and applications to the redox potentials of vitamin C and NAD/NADH.Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type LigandsOpen-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene UnitsThird-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl RadicalsMolecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzymeSynergetic Effects of Triplet–Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon UpconversionSubstitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradicalDistribution function in quantal cumulant dynamicsDynamic charge fluctuation of endohedral fullerene with coencapsulated Be atom and H2Correlation functions in quantized Hamilton dynamics and quantal cumulant dynamics
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Yasuteru Shigeta
@ast
Yasuteru Shigeta
@en
Yasuteru Shigeta
@es
Yasuteru Shigeta
@nl
Yasuteru Shigeta
@sl
type
label
Yasuteru Shigeta
@ast
Yasuteru Shigeta
@en
Yasuteru Shigeta
@es
Yasuteru Shigeta
@nl
Yasuteru Shigeta
@sl
prefLabel
Yasuteru Shigeta
@ast
Yasuteru Shigeta
@en
Yasuteru Shigeta
@es
Yasuteru Shigeta
@nl
Yasuteru Shigeta
@sl
P106
P108
P1153
7102977424
P2456
P31
P496
0000-0002-3219-6007