All Stories

  1. Efficient Nonadiabatic Molecular Dynamics for Exploring Excitation Energy Transfer in Thermally Fluctuating Molecular Aggregates

    Article • Journal of Chemical Theory and Computation, June 2026, American Chemical Society (ACS)

    Professor Hirofumi Sato

  2. Understanding the Mechanism of Low-Temperature NH 3 –SCR Half-Cycle on Cu-CHA Using Automated Reaction Path Search

    Article • The Journal of Physical Chemistry A, June 2026, American Chemical Society (ACS)

    Professor Hirofumi Sato

  3. First-principles computation of electronic circular dichroism spectra of solvated molecules using RISM-SCF-cSED

    Article • The Journal of Chemical Physics, June 2026, American Institute of Physics

    Professor Hirofumi Sato

  4. Seeking a Direct Optimization Method Using Distance Geometry Space for Molecular Orientation

    Article • Journal of Computational Chemistry, June 2026, Wiley

    Professor Hirofumi Sato

  5. Computational insights into Rh-catalyzed ring-opening of cuneane: distinctive roles of alcohol nucleophiles

    Article • Chemistry Letters, May 2026, Oxford University Press (OUP)

    Professor Hirofumi Sato

  6. Electrostatic interaction between two point charges in spherical cavities embedded in dielectric continuum revisited: role of high-order multipole interactions

    Article • Bulletin of the Chemical Society of Japan, May 2026, Oxford University Press (OUP)

    Professor Hirofumi Sato

  7. Fluctuation-induced acceleration of inter-ligand exciton transfer in bis(dipyrrinato)Zn(II) complex

    Article • The Journal of Chemical Physics, May 2026, American Institute of Physics

    Professor Hirofumi Sato

  8. Dopant distributions and band-edge positions in Sr-doped NaTaO 3 : a first-principles study

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Hirofumi Sato

  9. Statistical mechanical theories for polyatomic molecular liquid systems: RISM, 3D-RISM and other integral equation theories

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Hirofumi Sato

  10. Catalytic manipulation of reversibility and irreversibility in a supramolecular reaction network to control the self-assembly outcome

    Article • Chem, September 2025, Elsevier

    Professor Hirofumi Sato

  11. Development of an Exciton Model of Light-Harvesting Antenna LH2 Considering Charge Transfer States and Their Fluctuations

    Article • Journal of Chemical Theory and Computation, August 2025, American Chemical Society (ACS)

    Professor Hirofumi Sato

  12. Solvent‐Induced Chirality Inversion in Propeller‐Shaped PDI Oligomers with Bright Circularly Polarized Luminescence

    Article • Angewandte Chemie, June 2025, Wiley

    Professor Hirofumi Sato

  13. Solvent‐Induced Chirality Inversion in Propeller‐Shaped PDI Oligomers with Bright Circularly Polarized Luminescence

    Article • Angewandte Chemie, June 2025, Wiley

    Professor Hirofumi Sato

  14. An Electronic Structural Analysis of O2-Binding Dicopper Complex: Insights from Spin Magnetism and Molecular Orbitals

    Article • Chemistry, March 2025, MDPI AG

    Professor Hirofumi Sato

  15. Theoretical aspects of Dexter-type excitation energy transfer for understanding optical phenomena on photosynthetic systems

    Article • Chemical Physics Reviews, March 2025, American Institute of Physics

    Professor Hirofumi Sato

  16. Theoretical Study on the Solvent-Dependent Optical Properties of 2-Aryl-3H–1,3-benzazaphosphole Oxide

    Article • The Journal of Physical Chemistry B, February 2025, American Chemical Society (ACS)

    Professor Hirofumi Sato

  17. Ligand-enabled enantio- and site-selective remote C–H arylation of 2-(2-phenpropyl)pyridine derivatives

    Article • Organic Chemistry Frontiers, January 2025, Royal Society of Chemistry

    Professor Hirofumi Sato

  18. Selective α-Me–C(sp3)–H borylation of methyl sulfides controlled by substrate–ligand electrostatic interaction

    Article • Organic Chemistry Frontiers, January 2025, Royal Society of Chemistry

    Professor Hirofumi Sato

  19. Energy migration, charge transfer, and charge dissociation in self-assembling nonfullerene acceptor aggregates with zincporphyrin-nonfullerene acceptor dyads

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Professor Hirofumi Sato

  20. Nonorthogonal basis adapted parameter-free complex absorbing potential and its application to open-boundary cluster model

    Article • Bulletin of the Chemical Society of Japan, October 2024, Oxford University Press (OUP)

    Professor Hirofumi Sato

  21. Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy

    Article • Angewandte Chemie, October 2024, Wiley

    Professor Hirofumi Sato

  22. Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy

    Article • Angewandte Chemie, October 2024, Wiley

    Professor Hirofumi Sato

  23. Rational design of metal–organic cages to increase the number of components via dihedral angle control

    Article • Nature Communications, September 2024, Springer Science + Business Media

    Professor Hirofumi Sato

  24. Computational analysis of the thermodynamic stability and isomeric composition of cholestane

    Article • Organic Geochemistry, September 2024, Elsevier

    Professor Hirofumi Sato

  25. Spin–Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density

    Article • The Journal of Physical Chemistry Letters, July 2024, American Chemical Society (ACS)

    Professor Hirofumi Sato

  26. A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex

    Article • Chemistry Letters, June 2024, Oxford University Press (OUP)

    Professor Hirofumi Sato

  27. Synthesis of All-Peptide-Based Rotaxane from a Proline-Containing Cyclic Peptide

    Article • Biomacromolecules, May 2024, American Chemical Society (ACS)

    Professor Hirofumi Sato

  28. Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation

    Article • The Journal of Chemical Physics, April 2024, American Institute of Physics

    Professor Hirofumi Sato

  29. Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids

    Article • The Journal of Chemical Physics, February 2024, American Institute of Physics

    Daisuke Yokogawa, Professor Hirofumi Sato

  30. Open-boundary cluster model with a parameter-free complex absorbing potential

    Article • The Journal of Chemical Physics, January 2024, American Institute of Physics

    Professor Hirofumi Sato

  31. Boosting charge separation in organic photovoltaics: unveiling dipole moment variations in excited non-fullerene acceptor layers

    Article • Chemical Science, January 2024, Royal Society of Chemistry

    Professor Hirofumi Sato

  32. Pathway selection in the self-assembly of Rh4L4 coordination squares under kinetic control

    Article • Communications Chemistry, November 2023, Springer Science + Business Media

    Professor Hirofumi Sato

  33. Pathway bias and emergence of quasi-irreversibility in reversible reaction networks: Extension of Curtin-Hammett principle

    Article • Chem, October 2023, Elsevier

    Professor Hirofumi Sato

  34. Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential

    Article • Chemical Physics Letters, September 2023, Elsevier

    Professor Hirofumi Sato

  35. Theoretical analysis of the coordination-state dependency of the excited-state properties and ultrafast relaxation dynamics of bacteriochlorophyll a

    Article • Chemical Physics Letters, September 2023, Elsevier

    Professor Hirofumi Sato

  36. Unique solvent effect of water in radical cyclization reaction

    Article • Chemical Physics Letters, September 2023, Elsevier

    Professor Hirofumi Sato

  37. (Invited) Observation of Free Carriers in Non-Fullerene Acceptors with Broadband Mid-Infrared Transient Absorption Spectroscopy

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    Professor Hirofumi Sato

  38. Computational Analysis of Excited-State Properties of MoS2 Nanosheet Modified with a Pyrene Derivative

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    Professor Hirofumi Sato

  39. Theoretical study on counter anion- and solvent-dependent fluorescence quenching mechanism of 2-phenylbenzo[b]phospholium salts

    Article • Journal of Molecular Liquids, July 2023, Elsevier

    Professor Hirofumi Sato

  40. A geminal theory based on the generalized electron pairing

    Article • The Journal of Chemical Physics, June 2023, American Institute of Physics

    Professor Hirofumi Sato

  41. A Geminal Method Based on the Generalized Electron Pairing Applied to the Heisenberg Model of Hydrocarbons

    Article • Chemistry Letters, April 2023, The Chemical Society of Japan

    Professor Hirofumi Sato

  42. Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control

    Article • April 2023, American Chemical Society (ACS)

    Professor Hirofumi Sato

  43. Raman Spectroscopic and DFT Study of COA-Cl and Its Analogues

    Article • The Journal of Physical Chemistry A, February 2023, American Chemical Society (ACS)

    Professor Hirofumi Sato

  44. Theoretical and computational methodologies for understanding coordination self-assembly complexes

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Hirofumi Sato

  45. An emissive charge-transfer excited-state at the well-defined hetero-nanostructure interface of an organic conjugated molecule and two-dimensional inorganic nanosheet

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Professor Hirofumi Sato

  46. Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces

    Article • The Journal of Chemical Physics, December 2022, American Institute of Physics

    Professor Hirofumi Sato

  47. Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

    Article • The Journal of Chemical Physics, November 2022, American Institute of Physics

    Professor Hirofumi Sato

  48. Unified polarizable electrode models for open and closed circuits: Revisiting the effects of electrode polarization and different circuit conditions on electrode–electrolyte interfaces

    Article • The Journal of Chemical Physics, July 2022, American Institute of Physics

    Professor Hirofumi Sato

  49. Extraction of local spin-coupled states by second quantized operators

    Article • The Journal of Chemical Physics, July 2022, American Institute of Physics

    Professor Hirofumi Sato

  50. (Invited) Titanium-Catalyzed Intermolecular Radical Addition to Ketones Via Sp 3 C-H Bond Activation

    Article • ECS Meeting Abstracts, July 2022, The Electrochemical Society

    Professor Hirofumi Sato

  51. Free Energy and Solvation Structure Analysis for Adsorption of Aromatic Molecules at Pt(111)/Water Interface by 3D-RISM Theory

    Article • Chemistry Letters, July 2022, The Chemical Society of Japan

    Professor Hirofumi Sato

  52. A Catalytic Alkylation of Ketones via sp3 C–H Bond Activation

    Article • The Journal of Organic Chemistry, June 2022, American Chemical Society (ACS)

    Professor Hirofumi Sato

  53. Chemical Shift of Solvated Hydride Ion: Comparative Study with Solvated Fluoride Ion

    Article • The Journal of Physical Chemistry B, April 2022, American Chemical Society (ACS)

    Professor Hirofumi Sato

  54. Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    Professor Hirofumi Sato

  55. A catalyzed E/Z isomerization mechanism of stilbene using para-benzoquinone as a triplet sensitizer

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Hirofumi Sato

  56. Cyclization or bridging: which occurs faster is the key to the self-assembly mechanism of Pd6L3 coordination prisms

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Hirofumi Sato

  57. Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Hirofumi Sato

  58. Theoretical study on isomerization of α-acids: A DFT calculation

    Article • Food Chemistry, December 2021, Elsevier

    Professor Hirofumi Sato

  59. Unexpected Self-Assembly Pathway to a Pd(II) Coordination Square-Based Pyramid and Its Preferential Formation beyond the Boltzmann Distribution

    Article • Inorganic Chemistry, October 2021, American Chemical Society (ACS)

    Professor Hirofumi Sato

  60. Distance as coordinate: A distance geometry study on isomerizations of small Lennard-Jones and Au

    Article • Chemical Physics Letters, October 2021, Elsevier

    Professor Hirofumi Sato

  61. An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine

    Article • Journal of Computational Chemistry, June 2021, Wiley

    Professor Hirofumi Sato

  62. Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Professor Hirofumi Sato

  63. Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Professor Hirofumi Sato

  64. Self-consistent construction of bridge functional based on the weighted density approximation

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Professor Hirofumi Sato

  65. Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+U↑↓ method: The role of interactions between the electrons with opposite spins

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Professor Hirofumi Sato

  66. Redox, Magnetic, and Structural Properties of α-NaMnO2 Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach

    Article • The Journal of Physical Chemistry C, January 2021, American Chemical Society (ACS)

    Professor Hirofumi Sato

  67. A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24]24+

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Hirofumi Sato

  68. Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Hirofumi Sato

  69. Phase evolution of electrochemically potassium intercalated graphite

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    Professor Hirofumi Sato

  70. Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Hirofumi Sato

  71. A Theoretical Study of Product Selectivity in Rhodium Catalyzed Oxidative Coupling Reaction Caused by the Solvation Effect

    Article • Heterocycles, January 2021, Japan Institute of Heterocyclic Chemistry

    Professor Hirofumi Sato

  72. Coordination Self‐Assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self‐Assembly

    Article • The Chemical Record, November 2020, Wiley

    Professor Hirofumi Sato

  73. Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

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

    Professor Hirofumi Sato

  74. Publisher’s Note: “A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons” [J. Chem. Phys. 153, 054126 (2020)]

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

    Professor Hirofumi Sato

  75. A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons

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

    Professor Hirofumi Sato

  76. Energy landscape study of water splitting and H 2 evolution at a ruthenium( II ) pincer complex

    Article • Journal of Computational Chemistry, July 2020, Wiley

    Professor Hirofumi Sato

  77. Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor–bridge–acceptor systems

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

    Professor Hirofumi Sato

  78. Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution

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

    Professor Hirofumi Sato

  79. Coarse-grained modeling of nanocube self-assembly system and transition network analyses

    Article • Chemical Physics Letters, March 2020, Elsevier

    Professor Hirofumi Sato

  80. Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds

    Article • Chemical Physics Letters, February 2020, Elsevier

    Professor Hirofumi Sato

  81. Towards kinetic control of coordination self-assembly: a case study of a Pd3L6 double-walled triangle to predict the outcomes by a reaction network model

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Hirofumi Sato

  82. Navigated Self-Assembly of a Pd2L4 Cage by Modulation of an Energy Landscape under Kinetic Control

    Article • Journal of the American Chemical Society, November 2019, American Chemical Society (ACS)

    Professor Hirofumi Sato, Atsushi Okazawa

  83. Bifurcation of self-assembly pathways to sheet or cage controlled by kinetic template effect

    Article • Communications Chemistry, November 2019, Springer Science + Business Media

    Professor Hirofumi Sato, Atsushi Okazawa

  84. A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Professor Hirofumi Sato

  85. SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction

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

    Professor Hirofumi Sato

  86. DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments

    Article • The Journal of Chemical Physics, July 2019, American Institute of Physics

    Professor Hirofumi Sato

  87. Self-Assembly Processes of Octahedron-Shaped Pd6L4 Cages

    Article • Journal of the American Chemical Society, January 2019, American Chemical Society (ACS)

    Professor Hirofumi Sato

  88. A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Professor Hirofumi Sato

  89. Classical Molecular Dynamics Simulation of Metal Electrodes-Electrolyte Interface

    Article • Journal of Computer Chemistry Japan, January 2019, Society of Computer Chemistry Japan

    Professor Hirofumi Sato

  90. Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies

    Article • The Chemical Record, December 2018, Wiley

    Professor Hirofumi Sato

  91. A simple model of planar membrane: An integral equation investigation

    Article • Journal of Computational Chemistry, November 2018, Wiley

    Professor Hirofumi Sato

  92. A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach

    Article • Journal of Computational Chemistry, October 2018, Wiley

    Professor Hirofumi Sato

  93. Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks

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

    Professor Hirofumi Sato

  94. An Integral Equation Theory for Two Dimensional Molecular Fluids

    Article • Chemistry Letters, July 2018, The Chemical Society of Japan

    Professor Hirofumi Sato

  95. Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

    Article • Journal of Computational Chemistry, March 2018, Wiley

    Professor Hirofumi Sato

  96. Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study

    Article • Chemistry Letters, March 2018, The Chemical Society of Japan

    Professor Hirofumi Sato

  97. Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study

    Article • Chemistry of Materials, February 2018, American Chemical Society (ACS)

    Professor Hirofumi Sato

  98. Theoretical approaches for dynamical ordering of biomolecular systems

    Article • Biochimica et Biophysica Acta (BBA) - General Subjects, February 2018, Elsevier

    Professor Hirofumi Sato

  99. A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule

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

    Professor Hirofumi Sato

  100. Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly

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

    Professor Hirofumi Sato

  101. ‟Computer Chemistry in Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions”

    Article • Journal of Computer Chemistry Japan, January 2018, Society of Computer Chemistry Japan

    Professor Hirofumi Sato

  102. Erratum: Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries (2017 J. Phys.: Condens. Matter 29 215701)

    Article • Journal of Physics Condensed Matter, October 2017, Institute of Physics Publishing

    Professor Hirofumi Sato

  103. Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material

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

    Professor Hirofumi Sato

  104. Constant-potential molecular dynamics simulations on an electrode-electrolyte system: Calculation of static quantities and comparison of two polarizable metal electrode models

    Article • Chemical Physics Letters, August 2017, Elsevier

    Professor Hirofumi Sato

  105. A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions

    Article • Molecular Simulation, June 2017, Taylor & Francis

    Professor Hirofumi Sato

  106. Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries

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

    Professor Hirofumi Sato

  107. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries

    Article • Journal of Physics Condensed Matter, April 2017, Institute of Physics Publishing

    Professor Hirofumi Sato

  108. Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases

    Article • The Journal of Chemical Physics, April 2017, American Institute of Physics

    Professor Hirofumi Sato

  109. Photo absorption of ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach

    Article • Journal of Computational Chemistry, March 2017, Wiley

    Professor Hirofumi Sato

  110. Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects

    Article • Journal of Computational Chemistry, March 2017, Wiley

    Professor Hirofumi Sato

  111. A reaction model on the self-assembly process of octahedron-shaped coordination capsules

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

    Professor Hirofumi Sato

  112. Dynamics theory for molecular liquids based on an interaction site model

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

    Professor Hirofumi Sato

  113. A theory of diffusion controlled reactions in polyatomic molecule system

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Professor Hirofumi Sato

  114. Potential energy landscapes of tetragonal pyramid molecules

    Article • Chemical Physics Letters, November 2016, Elsevier

    Professor Hirofumi Sato, David Wales

  115. Solvent structure of ionic liquid with carbon dioxide

    Article • Journal of Molecular Liquids, May 2016, Elsevier

    Professor Hirofumi Sato

  116. Self-consistent parametrization of DFT +Uframework using linear response approach: Application to evaluation of redox potentials of battery cathodes

    Article • February 2016, American Physical Society (APS)

    Professor Hirofumi Sato

  117. An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect

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

    Professor Hirofumi Sato

  118. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    Article • The Journal of Chemical Physics, July 2015, American Institute of Physics

    Professor Hirofumi Sato

  119. An integral equation theory for solvation effects on the molecular structural fluctuation

    Article • The Journal of Chemical Physics, July 2015, American Institute of Physics

    Professor Hirofumi Sato

  120. Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids

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

    Tomoyuki Mochida, Professor Hirofumi Sato

  121. Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights

    Article • Inorganic Chemistry, January 2015, American Chemical Society (ACS)

    Professor Hirofumi Sato

  122. Solvatochromic Shift of Brooker’s Merocyanine: Hartree–Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Hirofumi Sato

  123. A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO4solution (M = Na, K)

    Article • Molecular Simulation, July 2014, Taylor & Francis

    Professor Hirofumi Sato

  124. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

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

    Professor Hirofumi Sato

  125. Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′-N,N-Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement

    Article • The Journal of Physical Chemistry B, October 2013, American Chemical Society (ACS)

    Professor Hirofumi Sato

  126. Theoretical study on the ionization of aniline in aqueous solutions

    Article • Chemical Physics Letters, October 2013, Elsevier

    Professor Hirofumi Sato

  127. A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model

    Article • Chemical Physics, June 2013, Elsevier

    Professor Hirofumi Sato

  128. Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid

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

    Professor Hirofumi Sato

  129. A modern solvation theory: quantum chemistry and statistical chemistry

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Hirofumi Sato

  130. Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study

    Article • Organometallics, November 2012, American Chemical Society (ACS)

    Professor Hirofumi Sato

  131. An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution

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

    Professor Hirofumi Sato

  132. A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids

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

    Professor Hirofumi Sato

  133. A theory for time-dependent solvation structure near solid-liquid interface

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

    Professor Hirofumi Sato

  134. Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate

    Article • Chemical Physics Letters, May 2012, Elsevier

    Professor Hirofumi Sato

  135. Theoretical study on ionization process in aqueous solution

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

    Professor Hirofumi Sato

  136. The development of a revised version of multi-center molecular Ornstein–Zernike equation

    Article • Chemical Physics Letters, April 2012, Elsevier

    Professor Hirofumi Sato

  137. Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation

    Article • Inorganic Chemistry, February 2012, American Chemical Society (ACS)

    Professor Hirofumi Sato

  138. Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level

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

    Professor Hirofumi Sato

  139. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes

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

    Professor José Walkimar Carneiro, Professor Hirofumi Sato

  140. Coronene-transition metal complex: View from quantum chemistry and statistical mechanics

    Article • January 2012, American Institute of Physics

    Professor Hirofumi Sato

  141. A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Professor Hirofumi Sato

  142. Theoretical Study of Magnesium Fluoride in Aqueous Solution

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

    Professor Hirofumi Sato

  143. Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum

    Article • Organometallics, August 2011, American Chemical Society (ACS)

    Professor Hirofumi Sato

  144. Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

    Article • Chemical Physics Letters, August 2011, Elsevier

    Professor Hirofumi Sato

  145. Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM‐SCF‐SEDD method: Toward first principles calculations

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

    Professor Hirofumi Sato

  146. Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study

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

    Professor Hirofumi Sato

  147. A resonance theory consistent with Mulliken-population concept

    Article • Chemical Physics Letters, March 2011, Elsevier

    Professor Hirofumi Sato

  148. Solvation structure of coronene–transition metal complex: a RISM-SCF study

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Hirofumi Sato

  149. Theoretical study on aquation reaction of cis-platin complex: RISM–SCF–SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Professor Hirofumi Sato

  150. Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C−H Bonds

    Article • The Journal of Organic Chemistry, December 2010, American Chemical Society (ACS)

    Professor Hirofumi Sato

  151. Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl d-Glucosides under Basic Condition: Reasons for Higher Reactivity of β-Anomer

    Article • The Journal of Organic Chemistry, November 2010, American Chemical Society (ACS)

    Professor Hirofumi Sato

  152. Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior

    Article • Organometallics, November 2010, American Chemical Society (ACS)

    Professor Hirofumi Sato

  153. RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution

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

    Professor Hirofumi Sato

  154. An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin

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

    Professor Hirofumi Sato

  155. Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2, and (HCHO)2

    Article • Chemistry Letters, March 2010, The Chemical Society of Japan

    Professor Hirofumi Sato

  156. Theoretical and computational studies of organometallic reactions: successful or not?

    Article • The Chemical Record, March 2010, Wiley

    Professor Hirofumi Sato

  157. An integral equation theory for structural fluctuation in molecular liquid

    Article • Chemical Physics Letters, March 2010, Elsevier

    Professor Hirofumi Sato

  158. Pd(ii)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C–H activation: a theoretical study

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Professor Hirofumi Sato

  159. CCSD(T)-level study on SN2 reaction in RTIL

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

    Professor Hirofumi Sato

  160. Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)3]2+ and its iron(iii) analogue

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Professor Hirofumi Sato

  161. Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence

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

    Professor Hirofumi Sato

  162. Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution

    Article • The Journal of Chemical Physics, December 2009, American Institute of Physics

    Professor Hirofumi Sato

  163. Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

    Article • Canadian Journal of Chemistry, December 2009, Canadian Science Publishing

    Professor Hirofumi Sato

  164. {2 + 2} Cycloaddition of Alkyne with Titanium−Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  165. Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?

    Article • Chemistry Letters, October 2009, The Chemical Society of Japan

    Professor Hirofumi Sato

  166. Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex

    Article • Canadian Journal of Chemistry, October 2009, Canadian Science Publishing

    Professor Hirofumi Sato

  167. Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes

    Article • Inorganic Chemistry, August 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  168. Thermal Degradation of Methyl β-d-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms

    Article • The Journal of Organic Chemistry, July 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  169. New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition

    Article • Journal of the American Chemical Society, July 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  170. First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model

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

    Professor Hirofumi Sato

  171. A theoretical study of the liquid structure of nitromethane with RISM method

    Article • Journal of Molecular Liquids, July 2009, Elsevier

    Professor Hirofumi Sato

  172. The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study

    Article • Journal of Molecular Liquids, July 2009, Elsevier

    Professor Hirofumi Sato

  173. Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set

    Article • Journal of Chemical Theory and Computation, June 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  174. A Theoretical Analysis of a Diels−Alder Reaction in Ionic Liquids

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

    Professor Hirofumi Sato

  175. A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity

    Article • Organometallics, March 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  176. Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: “Oxygen Activation” vs “Substrate Activation”

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

    Professor Hirofumi Sato

  177. Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol

    Article • The Journal of Physical Chemistry A, March 2009, American Chemical Society (ACS)

    Professor Hirofumi Sato

  178. A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    Professor Hirofumi Sato

  179. A systematic understanding of orbital energy shift in polar solvent

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Professor Hirofumi Sato

  180. Carbon dioxide capture at the molecular level

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Hirofumi Sato

  181. How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction

    Article • Organometallics, November 2008, American Chemical Society (ACS)

    Professor Hirofumi Sato

  182. Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)−Vinyl Complex? Theoretical Study

    Article • Journal of the American Chemical Society, September 2008, American Chemical Society (ACS)

    Professor Hirofumi Sato

  183. Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex: A theoretical study with RISM–SCF method

    Article • Chemical Physics Letters, June 2008, Elsevier

    Professor Hirofumi Sato

  184. Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes

    Article • The Journal of Physical Chemistry A, February 2008, American Chemical Society (ACS)

    Professor Hirofumi Sato

  185. Chemical Events in Solution Phase. The View from Molecular Level Descriptions

    Article • January 2008, American Institute of Physics

    Professor Hirofumi Sato

  186. Reply to ‘Comment on ‘A new population analysis: Dipole-moment-conserving charge-set’ by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165]’

    Article • Chemical Physics Letters, January 2008, Elsevier

    Professor Hirofumi Sato

  187. Alternative couplings of solute–solvent interaction in RISM–SCF method

    Article • Journal of Molecular Liquids, December 2007, Elsevier

    Professor Hirofumi Sato

  188. Electronic structure and solvation structure of [Ru(CN)6]4−/3− in aqueous solution: A RISM-SCF study

    Article • Journal of Molecular Liquids, December 2007, Elsevier

    Professor Hirofumi Sato

  189. The barrier origin on the reaction of CO2+ OH− in aqueous solution

    Article • Chemical Physics Letters, August 2007, Elsevier

    Professor Hirofumi Sato

  190. Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes:  Interesting Bonding Nature and Relative Stability

    Article • Organometallics, July 2007, American Chemical Society (ACS)

    Professor Hirofumi Sato

  191. Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex:  Significantly Large Correlation Effects and Characteristic Features of the Reaction

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

    Professor Hirofumi Sato

  192. Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree−Fock Methods

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

    Professor Hirofumi Sato

  193. New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor Hirofumi Sato

  194. Theoretical Study of C−H and N−H σ-Bond Activation Reactions by Titinium(IV)-Imido Complex. Good Understanding Based on Orbital Interaction and Theoretical Proposal for N−H σ-Bond Activation of Ammonia

    Article • Journal of the American Chemical Society, June 2007, American Chemical Society (ACS)

    Professor Hirofumi Sato

  195. Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism

    Article • Journal of the American Chemical Society, June 2007, American Chemical Society (ACS)

    Professor Hirofumi Sato

  196. Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [FeIII(pap)2]+(pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of Light-Induced Excited Spin State Trapping

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

    Professor Hirofumi Sato

  197. Localization or Delocalization in the Electronic Structure of Creutz−Taube-Type Complexes in Aqueous Solution

    Article • Inorganic Chemistry, February 2007, American Chemical Society (ACS)

    Professor Hirofumi Sato

  198. A new population analysis: Dipole-moment-conserving charge-set

    Article • Chemical Physics Letters, January 2007, Elsevier

    Professor Hirofumi Sato

  199. Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study

    Article • Journal of Organometallic Chemistry, January 2007, Elsevier

    Professor Hirofumi Sato

  200. Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Hirofumi Sato

  201. Reply to “Comment on ‘Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra- and Intermolecular Interactions'”

    Article • The Journal of Physical Chemistry B, December 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  202. An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform

    Article • Chemical Physics Letters, December 2006, Elsevier

    Professor Hirofumi Sato

  203. Electron Transfer in a Radical Ion Pair:  Quantum Calculations of the Solvent Reorganization Energy

    Article • The Journal of Physical Chemistry B, November 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  204. New evaluation of reconstructed spatial distribution function from radial distribution functions

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

    Professor Hirofumi Sato

  205. Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction

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

    Professor Hirofumi Sato

  206. Theoretical Study of Rhenium Dinuclear Complexes:  Re−Re Bonding Nature and Electronic Structure

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  207. A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  208. Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules

    Article • Organometallics, June 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  209. Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra- and Intermolecular Interactions

    Article • The Journal of Physical Chemistry B, June 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  210. Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals

    Article • Chemical Physics Letters, June 2006, Elsevier

    Professor Hirofumi Sato

  211. Ab Initio Theoretical Study of Temperature and Density Dependence of Molecular and Thermodynamic Properties of Water in the Entire Fluid Region:  Autoionization Processes

    Article • The Journal of Physical Chemistry B, April 2006, American Chemical Society (ACS)

    Professor Hirofumi Sato

  212. A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure

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

    Professor Hirofumi Sato

  213. Theoretical Study of M(PH3)2Complexes of C60, Corannulene (C20H10), and Sumanene (C21H12) (M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH3)2(C<...

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

    Professor Hirofumi Sato

  214. Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H···SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature

    Article • Organometallics, July 2005, American Chemical Society (ACS)

    Professor Hirofumi Sato

  215. Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals

    Article • Organometallics, June 2005, American Chemical Society (ACS)

    Professor Hirofumi Sato

  216. Theoretical Study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-Mediated Coupling Reactions of Acetylenes (M = Ni, Pt). Significant Differences between Early- and Late-Transition-Metal Complexes

    Article • Organometallics, March 2005, American Chemical Society (ACS)

    Professor Hirofumi Sato

  217. Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects

    Article • Journal of the American Chemical Society, February 2005, American Chemical Society (ACS)

    Professor Hirofumi Sato

  218. Bis(μ-silylene)-Bridged Dinuclear Rhodium(0) Complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of Their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-Bridged Form and Bis(μ-silylene)-Bridged Form

    Article • Organometallics, August 2004, American Chemical Society (ACS)

    Professor Hirofumi Sato

  219. Theoretical Study on Electronic and Solvent Reorganization Associated with a Charging Process of Organic Compounds. 2. A New Decomposition Procedure into Electrostatic and Nonelectrostatic Responses

    Article • The Journal of Physical Chemistry B, July 2004, American Chemical Society (ACS)

    Professor Hirofumi Sato

  220. Superexchange Electron Tunneling Mediated by Solvent Molecules:  Pulsed Electron Paramagnetic Resonance Study on Electronic Coupling in Solvent-Separated Radical Ion Pairs

    Article • The Journal of Physical Chemistry B, March 2004, American Chemical Society (ACS)

    Professor Hirofumi Sato

  221. Distortion of Electronic Structure in Solvated Molecules:  Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Professor Hirofumi Sato

  222. Comparison of Electronic Structure Theories for Solvated Molecules:  RISM-SCF versus PCM

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Professor Hirofumi Sato

  223. Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediate

    Article • Journal of the American Chemical Society, December 2003, American Chemical Society (ACS)

    Professor Hirofumi Sato

  224. A quantum solute–solvent interaction using spectral representation technique applied to the electronic structure theory in solution

    Article • The Journal of Chemical Physics, September 2003, American Institute of Physics

    Professor Hirofumi Sato

  225. Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Professor Hirofumi Sato

  226. Enthalpy and Entropy Decomposition of Free-Energy Changes for Side-Chain Conformations of Aspartic Acid and Asparagine in Acidic, Neutral, and Basic Aqueous Solutions

    Article • The Journal of Physical Chemistry B, November 2002, American Chemical Society (ACS)

    Professor Hirofumi Sato

  227. Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution:  Ab Initio RISM-SCF Study

    Article • The Journal of Physical Chemistry A, February 2002, American Chemical Society (ACS)

    Professor Hirofumi Sato

  228. Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories

    Article • The Journal of Chemical Physics, November 2001, American Institute of Physics

    Professor Hirofumi Sato

  229. Realization of Three-Dimensional Solvation-Structures from the Site–Site Radial Distribution Functions in Liquids

    Article • Bulletin of the Chemical Society of Japan, October 2001, The Chemical Society of Japan

    Professor Hirofumi Sato

  230. Theoretical Study on the Structures and Energies of Acetic Acid Dimers in Aqueous Solution

    Article • The Journal of Physical Chemistry A, December 2000, American Chemical Society (ACS)

    Professor Hirofumi Sato

  231. A theoretical study on a Diels–Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals

    Article • Chemical Physics, August 2000, Elsevier

    Professor Hirofumi Sato

  232. NMR chemical shifts in solution: a RISM-SCF approach

    Article • Chemical Physics Letters, August 2000, Elsevier

    Professor Hirofumi Sato

  233. Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution

    Article • Chemical Physics Letters, June 2000, Elsevier

    Professor Hirofumi Sato

  234. Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

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

    Professor Hirofumi Sato

  235. Solvent Effects on a Diels−Alder Reaction in Supercritical Water:  RISM-SCF Study

    Article • Journal of the American Chemical Society, February 2000, American Chemical Society (ACS)

    Professor Hirofumi Sato

  236. The Unexpected Diaxial Orientation of cis-3,5-Difluoropiperidine in Water:  A Potent CF- - -NH Charge-Dipole Effect

    Article • Journal of the American Chemical Society, January 2000, American Chemical Society (ACS)

    Professor Hirofumi Sato

  237. Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density

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

    Professor Hirofumi Sato

  238. Ab Initio Study on Molecular and Thermodynamic Properties of Water:  A Theoretical Prediction of pKw over a Wide Range of Temperature and Density

    Article • The Journal of Physical Chemistry B, July 1999, American Chemical Society (ACS)

    Professor Hirofumi Sato

  239. RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH 3 +CH 3 Cl→NH 3 CH 3 + +Cl − in aqueous solution

    Article • Theoretical Chemistry Accounts, June 1999, Springer Science + Business Media

    Professor Hirofumi Sato

  240. The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method

    Article • Journal of Molecular Structure THEOCHEM, April 1999, Elsevier

    Professor Hirofumi Sato

  241. Revisiting the Acid−Base Equilibrium in Aqueous Solutions of Hydrogen Halides:  Study by the ab Initio Electronic Structure Theory Combined with the Statistical Mechanics of Molecular Liquids

    Article • Journal of the American Chemical Society, March 1999, American Chemical Society (ACS)

    Professor Hirofumi Sato

  242. Theoretical Study for Autoionization of Liquid Water:  Temperature Dependence of the Ionic Product (pKw)

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Hirofumi Sato

  243. Molecular Theory of Solvent Effect on Keto−Enol Tautomers of Formamide in Aprotic Solvents:  RISM-SCF Approach

    Article • The Journal of Physical Chemistry B, February 1998, American Chemical Society (ACS)

    Professor Hirofumi Sato

  244. Theoretical Study of the Solvent Effect on Triiodide Ion in Solutions

    Article • The Journal of Physical Chemistry A, February 1998, American Chemical Society (ACS)

    Professor Hirofumi Sato

  245. Ab initio study of water: self-consistent determination of electronic structure and liquid state properties

    Article • Chemical Physics Letters, September 1997, Elsevier

    Professor Hirofumi Sato

  246. Geometries and Energies of Nitrobenzene Studied by CAS-SCF Calculations

    Article • The Journal of Physical Chemistry A, July 1997, American Chemical Society (ACS)

    Professor Hirofumi Sato

  247. Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution

    Article • The Journal of Chemical Physics, July 1996, American Institute of Physics

    Professor Hirofumi Sato

  248. Potential surfaces of chemical reactions in solution by the dielectric continuum method

    Article • Journal of Molecular Structure THEOCHEM, July 1994, Elsevier

    Professor Hirofumi Sato