重田 育照(シゲタ ヤステル)
- 査読付き学術雑誌・国際会議論文
- Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl Based Superpolyenes
Shigeta Yasuteru
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/113(4)/pp.585-591, 2013-02 - Cumulant mechanics : An explicit treatment for fluctuation on dynamics
重田 育照
Molecular Science/7(1)/p.A0057, 2013-01 - Previous Article Next Article Table of Contents Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level
Shigeta Yasuteru
Journal of the American Chemistry Society/135(4)/pp.1430-1437, 2013-01 - Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems
Shigeta Yasuteru
CHEMISTRY A EUROPEAN JOURNAL/19(4)/pp.1677-1685, 2013-01 - Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials
Shigeta Yasuteru
JOURNAL OF COMPUTATIONAL CHEMISTRY/34(1)/pp.21-26, 2013-01 - Density functional studies of the structural variety of the Cu2S2 core of the CuA site
Shigeta Yasuteru
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/112(24)/pp.3756-3762, 2012-12 - DFT Analysis of Low-Frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate-Protein Interactions
Shigeta Yasuteru
Chemistry Letters/41(9)/pp.860-862, 2012-09 - Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY C/116(33)/pp.17787-17795, 2012-08 - Tuned CAM-B3LYP Functional in the Time-Dependent Density Functional Theory Scheme for Excitation Energies and Properties of Diarylethene Derivatives
Shigeta Yasuteru
Journal of photochemistry and Photobiology A:Chemistry/235(1)/pp.29-34, 2012-05 - Enhancement of the Third-Order Nonlinear Optical Properties in Open-Shell Singlet Transition-Metal Dinuclear Systems: Effects of the Group, of the Period, and of the Charge of the Metal Atom
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A/116(22)/pp.5501-5509, 2012-05 - Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the ab initio Molecular Orbital - Quantum Master Equation Method
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A/116(17)/pp.4371-4380, 2012-05 - Microscopic Mechanisms of Initial Oxidation of Si (100): Reaction Pathways and Free-Energy Barriers
Shigeta Yasuteru
PHYSICAL REVIEW B/85(20)/pp.205314-01-205314-04, 2012-05 - Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity
Shigeta Yasuteru
Bulletin of the Chemical Society of Japan/85(4)/pp.504-510, 2012-04 - Coordination Effects on the Electronic Structure of the CuA Site of Cytochrome c Oxidase
Shigeta Yasuteru
CHEMICAL PHYSICS LETTERS/531/pp.197-201, 2012-04 - An Accurate Density Functional Theory Based Estimation of pKa Values of Polar Residues Combined with Experimental Data: From Amino Acids to Minimal Proteins
Shigeta Yasuteru
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/14/pp.4181-4187, 2012-03 - Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A/116(5)/pp.1417-1424, 2012-02 - heoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2+2] Cycloaddition
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY A/116(4)/pp.1168-1175, 2012-02 - Full Configuration Interaction Calculations of the Second Hyperpolarizabilities of the H4 Model Compound: Summation-over-states Analysis and Interplay with Diradical Characters
Shigeta Yasuteru
JOURNAL OF CHEMICAL PHYSICS/136(2)/p.024315, 2012-01 - Tuned Long-Range Corrected Density Functional Theory Method for Evaluating the Second Hyperpolarizabilities of Open-Shell Singlet Metal-metal Bonded Systems
Shigeta Yasuteru
CHEMICAL PHYSICS LETTERS/523/pp.60-64, 2012-01 - (Hyper)polarizability Density Analysis for Open-Shell Molecular Systems Based on Natural Orbitals and Occupation Numbers
Shigeta Yasuteru
THEORETICAL CHEMISTRY ACCOUNTS/130(4-6)/pp.711-724, 2011-12 - Self-diffusion in Crystalline Silicon: A Car-Parrinello Molecular Dynamics Study
Shigeta Yasuteru
Physicla Review B/84(20)/p.205203, 2011-11 - First-principles Molecular Dynamics Studies on the Atomistic Behavior of His503 in Bovine Cytochrome c Oxidase
Shigeta Yasuteru
Biochim Biophys Acta/1807(10)/pp.1328-1335, 2011-10 - Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution1
Saito T.; Yamanaka S.; Kanda K.; Isobe H.; Takano Y.; Shigeta ...
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/112(2)/pp.253-276, 2012-01 - Electronic Structures of the Cu2S2 Core of the CuA Site in Cytochrome c Oxidase and Nitronous Oxide Reductase
Shigeta Yasuteru
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/112(2)/pp.208-218, 2011-09 - Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds
Shigeta Yasuteru
JOURNAL OF PHYSICAL CHEMISTRY LETTERS/2(2)/pp.2063-2066, 2011-07 - さらに表示...
- Diradicalology in Third-Order Nonlinear Optical Systems: Second Hyperpolarizabilities of Acetylene-Linked Phenalenyl Based Superpolyenes