All Stories

  1. Solvent‐Induced Chirality Inversion in Propeller‐Shaped PDI Oligomers with Bright Circularly Polarized Luminescence
  2. Solvent‐Induced Chirality Inversion in Propeller‐Shaped PDI Oligomers with Bright Circularly Polarized Luminescence
  3. An Electronic Structural Analysis of O2-Binding Dicopper Complex: Insights from Spin Magnetism and Molecular Orbitals
  4. Theoretical aspects of Dexter-type excitation energy transfer for understanding optical phenomena on photosynthetic systems
  5. Theoretical Study on the Solvent-Dependent Optical Properties of 2-Aryl-3H–1,3-benzazaphosphole Oxide
  6. Ligand-enabled enantio- and site-selective remote C–H arylation of 2-(2-phenpropyl)pyridine derivatives
  7. Selective α-Me–C(sp3)–H borylation of methyl sulfides controlled by substrate–ligand electrostatic interaction
  8. Nonorthogonal basis adapted parameter-free complex absorbing potential and its application to open-boundary cluster model
  9. Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy
  10. Nonfullerene Acceptors Bearing Spiro‐Substituted Bithiophene Units in Organic Solar Cells: Tuning the Frontier Molecular Orbital Distribution to Reduce Exciton Binding Energy
  11. Rational design of metal–organic cages to increase the number of components via dihedral angle control
  12. Spin–Spin Coupling Constant Based on Reference Interaction Site Model Self-Consistent Field with Constrained Spatial Electron Density
  13. A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex
  14. Synthesis of All-Peptide-Based Rotaxane from a Proline-Containing Cyclic Peptide
  15. Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation
  16. 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
  17. Open-boundary cluster model with a parameter-free complex absorbing potential
  18. Boosting charge separation in organic photovoltaics: unveiling dipole moment variations in excited non-fullerene acceptor layers
  19. Pathway selection in the self-assembly of Rh4L4 coordination squares under kinetic control
  20. Iterative constant voltage molecular dynamics simulation on electrochemical interface at desired electrode potential
  21. Theoretical analysis of the coordination-state dependency of the excited-state properties and ultrafast relaxation dynamics of bacteriochlorophyll a
  22. Unique solvent effect of water in radical cyclization reaction
  23. (Invited) Observation of Free Carriers in Non-Fullerene Acceptors with Broadband Mid-Infrared Transient Absorption Spectroscopy
  24. Computational Analysis of Excited-State Properties of MoS2 Nanosheet Modified with a Pyrene Derivative
  25. Theoretical study on counter anion- and solvent-dependent fluorescence quenching mechanism of 2-phenylbenzo[b]phospholium salts
  26. A geminal theory based on the generalized electron pairing
  27. A Geminal Method Based on the Generalized Electron Pairing Applied to the Heisenberg Model of Hydrocarbons
  28. Extended Curtin-Hammett principle: Origin of pathway selection in reversible reaction networks under kinetic control
  29. Raman Spectroscopic and DFT Study of COA-Cl and Its Analogues
  30. Theoretical and computational methodologies for understanding coordination self-assembly complexes
  31. An emissive charge-transfer excited-state at the well-defined hetero-nanostructure interface of an organic conjugated molecule and two-dimensional inorganic nanosheet
  32. Accelerated constant-voltage quantum mechanical/molecular mechanical method for molecular systems at electrochemical interfaces
  33. Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution
  34. Unified polarizable electrode models for open and closed circuits: Revisiting the effects of electrode polarization and different circuit conditions on electrode–electrolyte interfaces
  35. Extraction of local spin-coupled states by second quantized operators
  36. (Invited) Titanium-Catalyzed Intermolecular Radical Addition to Ketones Via Sp 3 C-H Bond Activation
  37. Free Energy and Solvation Structure Analysis for Adsorption of Aromatic Molecules at Pt(111)/Water Interface by 3D-RISM Theory
  38. A Catalytic Alkylation of Ketones via sp3 C–H Bond Activation
  39. Chemical Shift of Solvated Hydride Ion: Comparative Study with Solvated Fluoride Ion
  40. Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics
  41. A catalyzed E/Z isomerization mechanism of stilbene using para-benzoquinone as a triplet sensitizer
  42. Cyclization or bridging: which occurs faster is the key to the self-assembly mechanism of Pd6L3 coordination prisms
  43. Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate
  44. Theoretical study on isomerization of α-acids: A DFT calculation
  45. Unexpected Self-Assembly Pathway to a Pd(II) Coordination Square-Based Pyramid and Its Preferential Formation beyond the Boltzmann Distribution
  46. Distance as coordinate: A distance geometry study on isomerizations of small Lennard-Jones and Au
  47. An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine
  48. Experimental and theoretical study on p-aminophenylthyil radical geminate recombination in ionic liquids; analysis using the Smoluchowski–Collins–Kimball equation
  49. Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding
  50. Self-consistent construction of bridge functional based on the weighted density approximation
  51. 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
  52. Redox, Magnetic, and Structural Properties of α-NaMnO2 Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach
  53. 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+
  54. Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products
  55. Phase evolution of electrochemically potassium intercalated graphite
  56. Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT
  57. A Theoretical Study of Product Selectivity in Rhodium Catalyzed Oxidative Coupling Reaction Caused by the Solvation Effect
  58. Coordination Self‐Assembly Processes Revealed by Collaboration of Experiment and Theory: Toward Kinetic Control of Molecular Self‐Assembly
  59. Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions
  60. 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)]
  61. A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons
  62. Energy landscape study of water splitting and H 2 evolution at a ruthenium( II ) pincer complex
  63. Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor–bridge–acceptor systems
  64. Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution
  65. Coarse-grained modeling of nanocube self-assembly system and transition network analyses
  66. Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds
  67. 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
  68. Navigated Self-Assembly of a Pd2L4 Cage by Modulation of an Energy Landscape under Kinetic Control
  69. Bifurcation of self-assembly pathways to sheet or cage controlled by kinetic template effect
  70. A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations
  71. SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction
  72. 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
  73. Self-Assembly Processes of Octahedron-Shaped Pd6L4 Cages
  74. A stochastic model study on the self-assembly process of a Pd2L4 cage consisting of rigid ditopic ligands
  75. Classical Molecular Dynamics Simulation of Metal Electrodes-Electrolyte Interface
  76. Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies
  77. A simple model of planar membrane: An integral equation investigation
  78. A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach
  79. Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks
  80. An Integral Equation Theory for Two Dimensional Molecular Fluids
  81. Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution
  82. Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study
  83. Unraveling the Role of Doping in Selective Stabilization of NaMnO2 Polymorphs: Combined Theoretical and Experimental Study
  84. Theoretical approaches for dynamical ordering of biomolecular systems
  85. A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule
  86. Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly
  87. ‟Computer Chemistry in Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions”
  88. 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)
  89. Ab Initio Study of Stability of Na2Fe2(SO4)3, a High Potential Na-Ion Battery Cathode Material
  90. Constant-potential molecular dynamics simulations on an electrode-electrolyte system: Calculation of static quantities and comparison of two polarizable metal electrode models
  91. A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions
  92. Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries
  93. Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries
  94. Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases
  95. Photo absorption of ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach
  96. Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects
  97. A reaction model on the self-assembly process of octahedron-shaped coordination capsules
  98. Dynamics theory for molecular liquids based on an interaction site model
  99. A theory of diffusion controlled reactions in polyatomic molecule system
  100. Potential energy landscapes of tetragonal pyramid molecules
  101. Solvent structure of ionic liquid with carbon dioxide
  102. Self-consistent parametrization of DFT +Uframework using linear response approach: Application to evaluation of redox potentials of battery cathodes
  103. An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect
  104. 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
  105. An integral equation theory for solvation effects on the molecular structural fluctuation
  106. Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids
  107. Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights
  108. Solvatochromic Shift of Brooker’s Merocyanine: Hartree–Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect
  109. 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)
  110. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions
  111. 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
  112. Theoretical study on the ionization of aniline in aqueous solutions
  113. A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model
  114. Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid
  115. A modern solvation theory: quantum chemistry and statistical chemistry
  116. Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study
  117. An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution
  118. A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids
  119. A theory for time-dependent solvation structure near solid-liquid interface
  120. Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate
  121. Theoretical study on ionization process in aqueous solution
  122. The development of a revised version of multi-center molecular Ornstein–Zernike equation
  123. Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation
  124. Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level
  125. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes
  126. Coronene-transition metal complex: View from quantum chemistry and statistical mechanics
  127. A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface
  128. Theoretical Study of Magnesium Fluoride in Aqueous Solution
  129. Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum
  130. Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease
  131. Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM‐SCF‐SEDD method: Toward first principles calculations
  132. Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study
  133. A resonance theory consistent with Mulliken-population concept
  134. Solvation structure of coronene–transition metal complex: a RISM-SCF study
  135. Theoretical study on aquation reaction of cis-platin complex: RISM–SCF–SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics
  136. 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
  137. Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl d-Glucosides under Basic Condition: Reasons for Higher Reactivity of β-Anomer
  138. Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior
  139. RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution
  140. An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin
  141. Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2, and (HCHO)2
  142. Theoretical and computational studies of organometallic reactions: successful or not?
  143. An integral equation theory for structural fluctuation in molecular liquid
  144. Pd(ii)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C–H activation: a theoretical study
  145. CCSD(T)-level study on SN2 reaction in RTIL
  146. Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)3]2+ and its iron(iii) analogue
  147. Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence
  148. Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution
  149. Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory
  150. {2 + 2} Cycloaddition of Alkyne with Titanium−Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity
  151. Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd?
  152. Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex
  153. Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes
  154. Thermal Degradation of Methyl β-d-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms
  155. New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition
  156. First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model
  157. A theoretical study of the liquid structure of nitromethane with RISM method
  158. The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study
  159. Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set
  160. A Theoretical Analysis of a Diels−Alder Reaction in Ionic Liquids
  161. A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity
  162. Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: “Oxygen Activation” vs “Substrate Activation”
  163. Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol
  164. A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules
  165. A systematic understanding of orbital energy shift in polar solvent
  166. Carbon dioxide capture at the molecular level
  167. How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction
  168. Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)−Vinyl Complex? Theoretical Study
  169. Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex: A theoretical study with RISM–SCF method
  170. Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes
  171. Chemical Events in Solution Phase. The View from Molecular Level Descriptions
  172. 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]’
  173. Alternative couplings of solute–solvent interaction in RISM–SCF method
  174. Electronic structure and solvation structure of [Ru(CN)6]4−/3− in aqueous solution: A RISM-SCF study
  175. The barrier origin on the reaction of CO2+ OH− in aqueous solution
  176. Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes:  Interesting Bonding Nature and Relative Stability
  177. Theoretical Study of Oxidative Additions of H2 and MeCN to a Nickel(0) Complex:  Significantly Large Correlation Effects and Characteristic Features of the Reaction
  178. Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree−Fock Methods
  179. New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory
  180. 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
  181. Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism
  182. 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
  183. Localization or Delocalization in the Electronic Structure of Creutz−Taube-Type Complexes in Aqueous Solution
  184. A new population analysis: Dipole-moment-conserving charge-set
  185. Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study
  186. Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory
  187. Reply to “Comment on ‘Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra- and Intermolecular Interactions'”
  188. An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform
  189. Electron Transfer in a Radical Ion Pair:  Quantum Calculations of the Solvent Reorganization Energy
  190. New evaluation of reconstructed spatial distribution function from radial distribution functions
  191. Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction
  192. Theoretical Study of Rhenium Dinuclear Complexes:  Re−Re Bonding Nature and Electronic Structure
  193. A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory
  194. Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules
  195. Analysis on Solvated Molecules with a New Energy Partitioning Scheme for Intra- and Intermolecular Interactions
  196. Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals
  197. Ab Initio Theoretical Study of Temperature and Density Dependence of Molecular and Thermodynamic Properties of Water in the Entire Fluid Region:  Autoionization Processes
  198. A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure
  199. 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<...
  200. 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
  201. Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals
  202. 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
  203. Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects
  204. 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
  205. 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
  206. Superexchange Electron Tunneling Mediated by Solvent Molecules:  Pulsed Electron Paramagnetic Resonance Study on Electronic Coupling in Solvent-Separated Radical Ion Pairs
  207. Distortion of Electronic Structure in Solvated Molecules:  Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method
  208. Comparison of Electronic Structure Theories for Solvated Molecules:  RISM-SCF versus PCM
  209. Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediate
  210. A quantum solute–solvent interaction using spectral representation technique applied to the electronic structure theory in solution
  211. Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization
  212. Enthalpy and Entropy Decomposition of Free-Energy Changes for Side-Chain Conformations of Aspartic Acid and Asparagine in Acidic, Neutral, and Basic Aqueous Solutions
  213. Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution:  Ab Initio RISM-SCF Study
  214. Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories
  215. Realization of Three-Dimensional Solvation-Structures from the Site–Site Radial Distribution Functions in Liquids
  216. Theoretical Study on the Structures and Energies of Acetic Acid Dimers in Aqueous Solution
  217. A theoretical study on a Diels–Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals
  218. NMR chemical shifts in solution: a RISM-SCF approach
  219. Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution
  220. Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution
  221. Solvent Effects on a Diels−Alder Reaction in Supercritical Water:  RISM-SCF Study
  222. The Unexpected Diaxial Orientation of cis-3,5-Difluoropiperidine in Water:  A Potent CF- - -NH Charge-Dipole Effect
  223. Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density
  224. Ab Initio Study on Molecular and Thermodynamic Properties of Water:  A Theoretical Prediction of pKw over a Wide Range of Temperature and Density
  225. 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
  226. The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method
  227. 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
  228. Theoretical Study for Autoionization of Liquid Water:  Temperature Dependence of the Ionic Product (pKw)
  229. Molecular Theory of Solvent Effect on Keto−Enol Tautomers of Formamide in Aprotic Solvents:  RISM-SCF Approach
  230. Theoretical Study of the Solvent Effect on Triiodide Ion in Solutions
  231. Ab initio study of water: self-consistent determination of electronic structure and liquid state properties
  232. Geometries and Energies of Nitrobenzene Studied by CAS-SCF Calculations
  233. Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution
  234. Potential surfaces of chemical reactions in solution by the dielectric continuum method