All Stories

  1. Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Professor Yasuteru Shigeta, Koji Ando

  2. Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I

    Article • The Journal of Physical Chemistry B, January 2020, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Akihiro Kimura

  3. Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study

    Article • Scientia Pharmaceutica, December 2019, MDPI AG

    Professor Yasuteru Shigeta

  4. Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins

    Article • Journal of Chemical Information and Modeling, November 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  5. Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency

    Article • Journal of Chemical Information and Modeling, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  6. Nontargeted Parallel Cascade Selection Molecular Dynamics Using Time-Localized Prediction of Conformational Transitions in Protein Dynamics

    Article • Journal of Chemical Theory and Computation, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  7. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface

    Article • The Journal of Physical Chemistry Letters, August 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  8. First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

    Article • The Journal of Physical Chemistry A, June 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  9. In Silico Structural Modeling and Analysis of Elongation Factor-1 Alpha and Elongation Factor-like Protein

    Article • ACS Omega, April 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  10. Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

    Article • The Journal of Physical Chemistry A, March 2019, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  11. Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations

    Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  12. Protein Residue Networks from Energetic and Geometric Data: Are They Identical?

    Article • Journal of Chemical Theory and Computation, November 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  13. Synergetic Effects of Triplet–Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion

    Article • The Journal of Physical Chemistry Letters, November 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  14. Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride

    Article • The Journal of Physical Chemistry C, October 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  15. Selection rules on initial structures in parallel cascade selection molecular dynamics affect conformational sampling efficiency

    Article • Journal of Molecular Graphics and Modelling, September 2018, Elsevier

    Professor Yasuteru Shigeta

  16. Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation

    Article • Journal of Chemical Information and Computer Sciences, June 2018, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  17. First-principles study of the formation of glycine-producing radicals from common interstellar species

    Article • Molecular Astrophysics, March 2018, Elsevier

    Professor Yasuteru Shigeta

  18. A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  19. How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  20. Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Professor Yasuteru Shigeta

  21. An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics

    Article • Molecular Simulation, August 2017, Taylor & Francis

    Professor Yasuteru Shigeta

  22. Theoretical Analyses of Triplet–Triplet Annihilation Process of 9,10-Diphenylanthracene in Solution

    Article • Chemistry Letters, June 2017, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  23. How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?

    Article • Chemistry Letters, June 2017, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  24. Structural dissimilarity sampling with dynamically self-guiding selection

    Article • Journal of Computational Chemistry, May 2017, Wiley

    Professor Yasuteru Shigeta

  25. Classical cumulant dynamics for statistical chemical physics

    Article • Molecular Simulation, May 2017, Taylor & Francis

    Professor Yasuteru Shigeta

  26. Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations

    Article • The Journal of Physical Chemistry, May 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  27. Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus

    Article • Journal of Structural Biology, May 2017, Elsevier

    Professor Yasuteru Shigeta

  28. Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer

    Article • Journal of the American Chemical Society, April 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  29. Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes

    Article • Chemistry - A European Journal, February 2017, Wiley

    Professor Yasuteru Shigeta

  30. Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins

    Article • Journal of Chemical Theory and Computation, February 2017, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  31. Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding

    Article • Journal of Computational Chemistry, February 2017, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  32. Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex

    Article • Polyhedron, February 2017, Elsevier

    Professor Yasuteru Shigeta

  33. Integrated Computational Studies on Mutational Effects of a Nylon-Degrading Enzyme

    Article • January 2017, Springer Science + Business Media

    Professor Yasuteru Shigeta

  34. Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures

    Article • Faraday Discussions, January 2017, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  35. Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Yasuteru Shigeta, Dr. Antonio Cammarata

  36. A Fast Convergent Simulated Annealing Algorithm for Protein-Folding: Simulated Annealing Outlier FLOODing (SA-OFLOOD) Method

    Article • Bulletin of the Chemical Society of Japan, November 2016, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  37. Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study

    Article • Journal of Computational Chemistry, October 2016, Wiley

    Professor Yasuteru Shigeta

  38. Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor–Anion Complexes

    Article • The Journal of Organic Chemistry, September 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  39. Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase

    Article • FEBS Letters, September 2016, Wiley

    Professor Yasuteru Shigeta

  40. DoublyN-Methylated Porphyrinoids

    Article • Organic Letters, June 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  41. TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins

    Article • Journal of Chemical Theory and Computation, May 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  42. Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study

    Article • The Journal of Physical Chemistry, April 2016, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  43. Theoretical analyses on a flipping mechanism of UV-induced DNA damage

    Article • Biophysics and Physicobiology, January 2016, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  44. Solvent effects on excited-state electron-transfer rate of pyrene-labeled deoxyuridine: A theoretical study

    Article • Chemical Physics Letters, January 2016, Elsevier

    Professor Yasuteru Shigeta

  45. Ultrafast Snapshots of the Molecules Twisting in Liquid Crystal State

    Article • January 2016, Optical Society of America (OSA)

    Professor Yasuteru Shigeta, Professor Yasuhiko HAYASHI

  46. Molecular mechanisms of substrate specificities of uridine-cytidine kinase

    Article • Biophysics and Physicobiology, January 2016, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  47. Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials

    Article • Journal of Computer Chemistry Japan, January 2016, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  48. Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Professor Yasuteru Shigeta

  49. Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method

    Article • Chemical Physics Letters, October 2015, Elsevier

    Professor Yasuteru Shigeta

  50. Performance of the divide-and-conquer approach used as an initial guess

    Article • Chemical Physics Letters, August 2015, Elsevier

    Professor Yasuteru Shigeta

  51. Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent

    Article • Chemical Physics Letters, June 2015, Elsevier

    Professor Yasuteru Shigeta

  52. Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase

    Article • The Journal of Physical Chemistry, April 2015, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  53. A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase

    Article • Chemical Physics Letters, March 2015, Elsevier

    Professor Yasuteru Shigeta

  54. Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  55. Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH

    Article • The Journal of Physical Chemistry A, January 2015, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  56. Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  57. Theoretical design of solvatochromism switching by photochromic reactions using donor–acceptor disubstituted diarylethene derivatives with oxidized thiophene rings

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  58. Simple, yet powerful methodologies for conformational sampling of proteins

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  59. Relationship between second hyperpolarizability and diradical character in open-shell singlet metal–metal multiply bonded systems

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  60. Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  61. Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  62. Performance Benchmark of FMO Calculation with GPU-Accelerated Fock Matrix Preparation Routine

    Article • Journal of Computer Chemistry Japan, January 2015, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  63. Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch

    Article • January 2015, American Institute of Physics

    Professor Yasuteru Shigeta

  64. GPU-accelerated FMO Calculation with OpenFMO: Four-Center Inter-Fragment Coulomb Interaction

    Article • Journal of Computer Chemistry Japan, January 2015, Society of Computer Chemistry Japan

    Professor Yasuteru Shigeta

  65. Quantal cumulant dynamics for real-time simulations of quantum many-body systems

    Article • International Journal of Quantum Chemistry, November 2014, Wiley

    Professor Yasuteru Shigeta

  66. Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

    Article • Journal of Computational Chemistry, November 2014, Wiley

    Professor Yasuteru Shigeta, Yu Takano

  67. Open-Shell Character and Second Hyperpolarizabilities of One-Dimensional Chromium(II) Chains: Size Dependence and Bond-Length Alternation Effect

    Article • Inorganic Chemistry, August 2014, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  68. Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method

    Article • Molecular Physics, August 2014, Taylor & Francis

    Professor Yasuteru Shigeta

  69. Substitution effects on optical properties of iminonitroxide- substituted iminonitroxide diradical

    Article • Molecular Physics, July 2014, Taylor & Francis

    Professor Yasuteru Shigeta, Dr. Miki Hasegawa

  70. On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase

    Article • Journal of Computational Chemistry, April 2014, Wiley

    Professor Yasuteru Shigeta

  71. Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds

    Article • The Journal of Physical Chemistry Letters, April 2014, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  72. Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Professor Yasuteru Shigeta

  73. A density functional study on the pKaof small polyprotic molecules

    Article • International Journal of Quantum Chemistry, February 2014, Wiley

    Professor Yasuteru Shigeta

  74. Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

    Article • Chemical Physics Letters, October 2013, Elsevier

    Professor Yasuteru Shigeta

  75. Binding of a Positron to Nucleic Base Molecules and Their Pairs

    Article • ChemPhysChem, September 2013, Wiley

    Professor Yasuteru Shigeta

  76. Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches

    Article • The Journal of Physical Chemistry Letters, August 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  77. 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

    Article • Journal of Chemical Theory and Computation, July 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  78. Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Professor Yasuteru Shigeta

  79. Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene

    Article • The Journal of Physical Chemistry Letters, May 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  80. Quantal Cumulant Mechanics as Extended Ehrenfest Theorem

    Article • April 2013, IntechOpen

    Professor Yasuteru Shigeta

  81. Synthesis and Characterization of Quarteranthene: Elucidating the Characteristics of the Edge State of Graphene Nanoribbons at the Molecular Level

    Article • Journal of the American Chemical Society, January 2013, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  82. A new type of organic–inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Professor Yasuteru Shigeta

  83. Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta

  84. Cumulant Mechanics: An Explicit Treatment for Fluctuation on Dynamics

    Article • Molecular Science, January 2013, Japan Society for Molecular Science

    Professor Yasuteru Shigeta

  85. 3P048 Computational studies of mutational effects on nylon degrading enzyme(01A. Protein: Structure,Poster)

    Article • Seibutsu Butsuri, January 2013, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  86. Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems

    Article • Chemistry - A European Journal, December 2012, Wiley

    Professor Yasuteru Shigeta

  87. DFT Analysis of Low-frequency Heme Vibrations in Soluble Guanylate Cyclase: Raman Mode Enhancement by Propionate–Protein Interactions

    Article • Chemistry Letters, September 2012, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  88. Consistent scheme for computing standard hydrogen electrode and redox potentials

    Article • Journal of Computational Chemistry, August 2012, Wiley

    Professor Yasuteru Shigeta

  89. Impact of Antidot Structure on the Multiradical Characters, Aromaticities, and Third-Order Nonlinear Optical Properties of Hexagonal Graphene Nanoflakes

    Article • The Journal of Physical Chemistry C, August 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  90. Density functional studies of the structural variety of the Cu2S2core of the CuAsite

    Article • International Journal of Quantum Chemistry, June 2012, Wiley

    Professor Yasuteru Shigeta

  91. 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

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  92. Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

    Article • Physical Review B, May 2012, American Physical Society (APS)

    Professor Yasuteru Shigeta

  93. Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital – Quantum Master Equation Method

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  94. Tuned CAM-B3LYP functional in the time-dependent density functional theory scheme for excitation energies and properties of diarylethene derivatives

    Article • Journal of Photochemistry and Photobiology A Chemistry, May 2012, Elsevier

    Professor Yasuteru Shigeta

  95. Computational study toward micro electronics engineering

    Article • May 2012, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  96. Temperature-Independent Stereoselectivity in Intramolecular Cycloaddition of Ketene Generated from Diazoester in Solution and in Vapor Phase: How Entropy Term Governs the Selectivity

    Article • Bulletin of the Chemical Society of Japan, April 2012, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  97. Antidot effects on the open‐shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

    Article • International Journal of Quantum Chemistry, April 2012, Wiley

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  98. Coordination effects on the electronic structure of the CuA site of cytochrome c oxidase

    Article • Chemical Physics Letters, April 2012, Elsevier

    Professor Yasuteru Shigeta

  99. Comparative study of diradical characters and third‐order nonlinear optical properties of linear/cyclic acenes versus phenylenes

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Professor Dr. Masayoshi NAKANO, Professor Yasuteru Shigeta

  100. Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Professor Yasuteru Shigeta

  101. Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes

    Article • International Journal of Quantum Chemistry, February 2012, Wiley

    Professor Yasuteru Shigeta

  102. Metal-Assisted Proton Transfer in Guanine-Cytosine Pair: An Approach from Quantum Chemistry

    Article • February 2012, IntechOpen

    Professor Yasuteru Shigeta, Hideaki Miyachi

  103. Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties

    Article • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  104. Theoretical Insight into Stereoselective Reaction Mechanisms of 2,4-Pentanediol-Tethered Ketene-Olefin [2 + 2] Cycloaddition

    Article • The Journal of Physical Chemistry A, February 2012, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  105. Full configuration interaction calculations of the second hyperpolarizabilities of the H4 model compound: Summation-over-states analysis and interplay with diradical characters

    Article • The Journal of Chemical Physics, January 2012, American Institute of Physics

    Professor Yasuteru Shigeta

  106. An accurate density functional theory based estimation of pKa values of polar residues combined with experimental data: from amino acids to minimal proteins

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta

  107. Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the CuA Site in Cytochrome c Oxidase

    Article • January 2012, Springer Science + Business Media

    Professor Yasuteru Shigeta

  108. Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal–metal bonded systems

    Article • Chemical Physics Letters, January 2012, Elsevier

    Professor Yasuteru Shigeta

  109. I-V characteristics of several modified DNA bases

    Article • January 2012, American Institute of Physics

    Professor Yasuteru Shigeta

  110. Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study

    Article • Physical Review B, November 2011, American Physical Society (APS)

    Professor Yasuteru Shigeta

  111. Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    Article • Theoretical Chemistry Accounts, November 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta

  112. First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase

    Article • Biochimica et Biophysica Acta (BBA) - Bioenergetics, October 2011, Elsevier

    Professor Yasuteru Shigeta

  113. Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase

    Article • International Journal of Quantum Chemistry, September 2011, Wiley

    Professor Yasuteru Shigeta

  114. Theoretical Studies on Metal-Containing Artificial DNA Bases

    Article • September 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta, Hideaki Miyachi

  115. First principle study of the stability of H atoms in SiN layers on MONOS-type memories during program/erase operations

    Article • September 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  116. 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 resolution

    Article • International Journal of Quantum Chemistry, August 2011, Wiley

    Professor Yasuteru Shigeta

  117. Origin of the Enhancement of the Second Hyperpolarizabilities in Open-Shell Singlet Transition-Metal Systems with Metal–Metal Multiple Bonds

    Article • The Journal of Physical Chemistry Letters, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  118. Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  119. Theoretical Study on Reaction Scheme of Silver(I) Containing 5-Substituted Uracils Bridge Formation

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  120. Open-Shell Characters and Second Hyperpolarizabilities of One-Dimensional Graphene Nanoflakes Composed of Trigonal Graphene Units

    Article • ChemPhysChem, May 2011, Wiley

    Professor Yasuteru Shigeta

  121. Giant Enhancement of the Second Hyperpolarizabilities of Open-Shell Singlet Polyaromatic Diphenalenyl Diradicaloids by an External Electric Field and Donor–Acceptor Substitution

    Article • The Journal of Physical Chemistry Letters, May 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  122. Collective Tunneling Model in Charge-Trap-Type Nonvolatile Memory Cell

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  123. Atomistic Design of Guiding Principles for High Quality Metal–Oxide–Nitride–Oxide–Semiconductor Memories: First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  124. Electron Conductivity in Modified Models of Artificial Metal–DNA Using Green’s Function-Based Elastic Scattering Theory

    Article • Bulletin of the Chemical Society of Japan, April 2011, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  125. Collective Tunneling Model in Charge-Trap-Type Nonvolatile Memory Cell

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  126. Atomistic Design of Guiding Principles for High Quality Metal–Oxide–Nitride–Oxide–Semiconductor Memories: First Principles Study of H and O Incorporation Effects for N Vacancies in SiN Charge Trap Layers

    Article • Japanese Journal of Applied Physics, April 2011, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  127. Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme

    Article • Chemical Physics Letters, April 2011, Elsevier

    Professor Yasuteru Shigeta

  128. Enhancement of Second Hyperpolarizabilities in Open-Shell Singlet Slipped-Stack Dimers Composed of Square Planar Nickel Complexes Involvingo-Semiquinonato Type Ligands

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  129. Collective Electron Tunneling Model in Si-Nano Dot Floating Gate MOS Structure

    Article • Key Engineering Materials, February 2011, Trans Tech Publications

    Professor Yasuteru Shigeta

  130. (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers

    Article • Theoretical Chemistry Accounts, January 2011, Springer Science + Business Media

    Professor Yasuteru Shigeta

  131. (Invited) Efficient Guiding Principle of Highly Scalable MONOS-Type Memories

    Article • January 2011, The Electrochemical Society

    Professor Yasuteru Shigeta

  132. An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory

    Article • IEICE Transactions on Electronics, January 2011, Institute of Electronics, Information and Communications Engineers (IEICE)

    Professor Yasuteru Shigeta

  133. A Simple scheme for estimating the pKa values of 5-substituted uracils

    Article • Chemical Physics Letters, January 2011, Elsevier

    Professor Yasuteru Shigeta

  134. Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor

    Article • IEICE Transactions on Electronics, January 2011, Institute of Electronics, Information and Communications Engineers (IEICE)

    Professor Yasuteru Shigeta

  135. Collective Tunneling Model between Two-Dimensional Electron Gas to Si-Nano Dot

    Article • January 2011, American Institute of Physics

    Professor Yasuteru Shigeta

  136. Approximate spin-projected spin-unrestricted density functional theory method: Application to the diradical character dependences of the (hyper)polarizabilities in p-quinodimethane models

    Article • Chemical Physics Letters, December 2010, Elsevier

    Professor Yasuteru Shigeta

  137. Universal guiding principle for the fabrication of highly scalable MONOS-type memory -atomistic recipes based on designing interface oxygen chemical potential-

    Article • December 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  138. Guiding principles for charge trap memories -A theoretical approach-

    Article • November 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Yasuteru Shigeta

  139. Importance of electronic state of two-dimensional electron gas for electron injection process in nano-electronic devices

    Article • Physica E Low-dimensional Systems and Nanostructures, September 2010, Elsevier

    Professor Yasuteru Shigeta

  140. Possibility of multi-conformational structure of mismatch DNA nucleobase in the presence of silver(I) ions

    Article • Chemical Physics Letters, July 2010, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  141. Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate−Histidine Amino Acid Residue Pairs

    Article • The Journal of Physical Chemistry, May 2010, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  142. Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity

    Article • International Journal of Quantum Chemistry, May 2010, Wiley

    Professor Yasuteru Shigeta

  143. Anomalous temperature dependence of electron tunneling between a two-dimensional electron gas and Si dots

    Article • Physica E Low-dimensional Systems and Nanostructures, February 2010, Elsevier

    Professor Yasuteru Shigeta

  144. Temperature Dependence of Electron Tunneling between Two Dimensional Electron Gas and Si Quantum Dots

    Article • Japanese Journal of Applied Physics, January 2010, Japan Society of Applied Physics

    Professor Yasuteru Shigeta

  145. Effects of mercury(ii) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine–mercury(ii)–thymine nucleobase pairs

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Toru Matsui, Professor Yasuteru Shigeta, Hideaki Miyachi

  146. Electron Tunneling Between Si Quantum Dots and Two Dimensional Electron Gas under Optical Excitation at Low Temperatures

    Article • January 2010, The Electrochemical Society

    Professor Yasuteru Shigeta

  147. 3P034 First-principles Studies of Relationship between Proton Behaviour and Physiological Environments in Proteins(Protein: Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)

    Article • Seibutsu Butsuri, January 2010, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  148. 1P042 Molecular dynamics studies on Mutational structures of a Nylon-6 Byproduct-degrading Enzyme(Protein:Structure & Function,The 48th Annual Meeting of the Biophysical Society of Japan)

    Article • Seibutsu Butsuri, January 2010, Biophysical Society of Japan

    Professor Yasuteru Shigeta

  149. Molecular Theory Including Quantum Effects and Thermal Fluctuations

    Article • Bulletin of the Chemical Society of Japan, November 2009, The Chemical Society of Japan

    Professor Yasuteru Shigeta

  150. Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  151. Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

    Article • Chemical Physics Letters, August 2009, Elsevier

    Professor Yasuteru Shigeta

  152. Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases

    Article • Polyhedron, June 2009, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  153. Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

    Article • Polyhedron, June 2009, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  154. Quantum Theory in Terms of Cumulant Variables

    Article • January 2009, Springer Science + Business Media

    Professor Yasuteru Shigeta, Hideaki Miyachi

  155. Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Yasuteru Shigeta

  156. Physics of Nano-contact between Si Quantum Dots and Inversion Layer

    Article • January 2009, The Electrochemical Society

    Professor Yasuteru Shigeta

  157. Effects of Hydrogen-Bonding Environments on Protonation States around the Entrance of Proton Transfer Pathways in Cytochrome c Oxidase

    Article • January 2009, American Institute of Physics

    Professor Yasuteru Shigeta

  158. Structural Origin of Copper Ion Containing Artificial DNA: A Density Functional Study

    Article • The Journal of Physical Chemistry B, December 2008, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  159. Correlation functions in quantized Hamilton dynamics and quantal cumulant dynamics

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  160. Dynamic Quantum Isotope Effects on Multiple Proton-Transfer Reactions

    Article • Bulletin of the Chemical Society of Japan, October 2008, Oxford University Press (OUP)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  161. Quantal cumulant dynamics III: A quantum confinement under a magnetic field

    Article • Chemical Physics Letters, August 2008, Elsevier

    Professor Yasuteru Shigeta

  162. Distribution function in quantal cumulant dynamics

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  163. Single-Reference Methods for Excited States in Molecules and Polymers

    Article • January 2008, Springer Science + Business Media

    Professor Yasuteru Shigeta

  164. Quantal Cumulant Dynamics for Dissipative Systems

    Article • January 2008, American Institute of Physics

    Professor Yasuteru Shigeta

  165. Quantal cumulant dynamics II: An efficient time-reversible integrator

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  166. Multiple Proton-Transfer Reactions in DNA Base Pairs by Coordination of Pt Complex

    Article • The Journal of Physical Chemistry, February 2007, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  167. Quantal Cumulant Dynamics for Dissipative Systems

    Article • January 2007, American Institute of Physics

    Professor Yasuteru Shigeta

  168. Quantal cumulant dynamics: General theory

    Article • The Journal of Chemical Physics, December 2006, American Institute of Physics

    Professor Yasuteru Shigeta, Hideaki Miyachi

  169. Real time mixed quantum-classical dynamics with ab initio quartic force field: Application to molecular vibrational frequency analysis

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Yasuteru Shigeta, Hideaki Miyachi

  170. Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study

    Article • Chemical Physics Letters, June 2006, Elsevier

    Professor Yasuteru Shigeta

  171. Unidirectional Electronic Ring Current Driven by a Few Cycle Circularly Polarized Laser Pulse:  Quantum Model Simulations for Mg−Porphyrin

    Article • Journal of the American Chemical Society, May 2006, American Chemical Society (ACS)

    Professor Yasuteru Shigeta

  172. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

    Article • Physical Review A, January 2006, American Physical Society (APS)

    Professor Yasuteru Shigeta

  173. Dynamic charge fluctuation of endohedral fullerene with coencapsulated Be atom and H2

    Article • The Journal of Chemical Physics, October 2005, American Institute of Physics

    Professor Yasuteru Shigeta

  174. Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated Dinitrogen Activated by Zr Binuclear Complexes ([(η5-C5Me4H)2Zr]2(μ2,η2,η2-N2))

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Professor Yasuteru Shigeta, Hideaki Miyachi

  175. Optimized effective potential method at finite temperature: An application to superconductivity

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Yasuteru Shigeta

  176. Search for the ground states of Ising spin clusters by using the genetic algorithms

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Yasuteru Shigeta

  177. Internal Motion of Confined Molecules in Fullerene

    Article • January 2004, American Institute of Physics

    Professor Yasuteru Shigeta

  178. A QM/MM molecular dynamics study of a dynamical change in effective charge on Be atom in (Be+nH2)@C60

    Article • Synthetic Metals, April 2003, Elsevier

    Professor Yasuteru Shigeta

  179. Hybrid QM/MM studies on energetics of malonaldehyde in condensed phase

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor Yasuteru Shigeta

  180. Models for double proton and electron transfer reactions: analyses by means of quantum dynamics

    Article • Journal of Molecular Structure, September 2002, Elsevier

    Professor Yasuteru Shigeta

  181. A theoretical study on conductivity of model polymer including DNA base pairs

    Article • Synthetic Metals, March 2001, Elsevier

    Professor Yasuteru Shigeta

  182. Theoretical study on triplet superconducting phase and other phases in hole-doped ferromagnetic systems

    Article • Synthetic Metals, March 2001, Elsevier

    Professor Yasuteru Shigeta

  183. Quantum spin dynamics in solution applicable to quantum computing

    Article • Journal of Molecular Liquids, February 2001, Elsevier

    Professor Yasuteru Shigeta, Professor Kenichi Kinugawa

  184. Theoretical studies on the proton and electron transfer (PET) in a pseudo one-dimensional hydrogen bonded network system

    Article • Journal of Molecular Liquids, February 2001, Elsevier

    Professor Yasuteru Shigeta

  185. Calculation of quasiparticle energy of molecular systems by the GW method

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  186. Electron propagator calculations with Kohn-Sham reference states

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  187. Electronic structure calculation by monte carlo diagonalization method

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  188. Generalized spin orbital GW theory for spin-frustrated and spin-degenerate systems

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  189. Generalized spin orbital calculations of spin-frustrated molecules

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  190. Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  191. Non-born-oppenheimer density functional theory for excited states by using green's function techniques

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  192. Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems

    Article • International Journal of Quantum Chemistry, January 2001, Wiley

    Professor Yasuteru Shigeta

  193. Theoretical studies on anomalous phases of photodoped systems in two-band model

    Article • The Journal of Chemical Physics, December 2000, American Institute of Physics

    Professor Yasuteru Shigeta

  194. Exciton Condensate in Model Dendrimers

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, May 2000, Taylor & Francis

    Professor Yasuteru Shigeta

  195. Theoretical Studies on Quantum Tunneling of Spins in Cluster of Clusters

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, May 2000, Taylor & Francis

    Professor Yasuteru Shigeta

  196. Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

    Article • Chemical Physics Letters, March 2000, Elsevier

    Professor Yasuteru Shigeta

  197. Quantum Spin Dynamics by Path Integral Centroid Molecular Dynamics Method

    Article • Progress of Theoretical Physics Supplement, January 2000, Oxford University Press (OUP)

    Professor Yasuteru Shigeta, Professor Kenichi Kinugawa

  198. Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  199. Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  200. Theoretical studies on magnetic behavior in clusters by the genetic algorithms

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Yasuteru Shigeta

  201. A formulation and numerical approach to molecular systems by the Green function method without the Born–Oppenheimer approximation

    Article • The Journal of Chemical Physics, October 1999, American Institute of Physics

    Professor Yasuteru Shigeta

  202. Theoretical studies of magnetization by ab initio path integral method

    Article • Synthetic Metals, June 1999, Elsevier

    Professor Yasuteru Shigeta

  203. Theoretical studies on anomalous phases in model plane systems of libeh3

    Article • Synthetic Metals, June 1999, Elsevier

    Professor Yasuteru Shigeta

  204. Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling

    Article • Optical Review, May 1999, Springer Science + Business Media

    Professor Yasuteru Shigeta

  205. Theoretical study on polarizability of ethylene by path integral method

    Article • Synthetic Metals, May 1999, Elsevier

    Professor Yasuteru Shigeta

  206. Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Yasuteru Shigeta

  207. Possibility of charge-mediated superconductors in the intermediate region of metal-insulator transitions

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Yasuteru Shigeta

  208. Possibility of charge‐mediated superconductors in the intermediate region of metal–insulator transitions

    Article • International Journal of Quantum Chemistry, January 1998, Wiley

    Professor Yasuteru Shigeta

  209. Path integral method by means of generalized coherent states and its numerical approach to molecular systems. I. Ensemble average of total energy

    Article • The Journal of Chemical Physics, October 1997, American Institute of Physics

    Professor Yasuteru Shigeta

  210. Article • American Chemical Society (ACS)

    Professor Yasuteru Shigeta