All Stories

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