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Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids

https://doi.org/10.1021/j100317a048
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Model, Multiply Hydrogen-Bonded Water Oligomers (N = 3−20). How Closely Can a Separable, ab Initio-Grounded Molecular Mechanics Procedure Reproduce the Results of Supermolecule Quantum Chemical Computations?
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MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model
inferred← citeshttps://doi.org/10.1021/jp990539nopenalex-snapshot
Self-Association of Amphotericin B in Water. Theoretical Energy and Spectroscopy Studies
inferred← citeshttps://doi.org/10.1021/jp9921351openalex-snapshot
Complexes of Pentahydrated Zn2+ with Guanine, Adenine, and the Guanine−Cytosine and Adenine−Thymine Base Pairs. Structures and Energies Characterized by Polarizable Molecular Mechanics and ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/jp992435iopenalex-snapshot
Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models
inferred← citeshttps://doi.org/10.1021/om000854sopenalex-snapshot
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4]- in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
inferred← citeshttps://doi.org/10.1023/a:1008033219724openalex-snapshot
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation
inferred← citeshttps://doi.org/10.1039/b004330nopenalex-snapshot
n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies
inferred← citeshttps://doi.org/10.1039/b104981jopenalex-snapshot
Solvation of alkane and alcohol molecules. Energy contributions
inferred← citeshttps://doi.org/10.1039/b206631aopenalex-snapshot
Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory
inferred← citeshttps://doi.org/10.1039/b808929aopenalex-snapshot
Conformational analysis, NMR properties and nitrogen inversion of N-substituted 1,3-oxazines
inferred← citeshttps://doi.org/10.1039/b811056popenalex-snapshot
Predicting solvation energies for kinetic modeling
inferred← citeshttps://doi.org/10.1039/b914652kopenalex-snapshot
Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface
inferred← citeshttps://doi.org/10.1063/1.1792231openalex-snapshot
The acidity of tert-butyl alcohol in near- and supercritical water: A polarizable continuum approach
inferred← citeshttps://doi.org/10.1063/1.2168456openalex-snapshot
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
inferred← citeshttps://doi.org/10.1063/1.3268921openalex-snapshot
Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model
inferred← citeshttps://doi.org/10.1063/1.474296openalex-snapshot
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results
inferred← citeshttps://doi.org/10.1063/1.4896827openalex-snapshot
Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models
inferred← citeshttps://doi.org/10.1063/1.4947236openalex-snapshot
Perspective: Polarizable continuum models for quantum-mechanical descriptions
inferred← citeshttps://doi.org/10.1063/1.5009551openalex-snapshot
Perspective: Ab initio force field methods derived from quantum mechanics
inferred← citeshttps://doi.org/10.1063/5.0021959openalex-snapshot
The Gibbs free energy of cavity formation in a diverse set of solvents
inferred← citeshttps://doi.org/10.1070/rc1993v062n07abeh000036openalex-snapshot
Influence of the polarity of the medium on the electronic structure and energetics of molecules in solutions
inferred← citeshttps://doi.org/10.1080/07391102.1996.10508117openalex-snapshot
Can a Polyproline II Helical Motif Be Used in the Context of Sequence-selective Major Groove Recognition of B-DNA? A Molecular Modelling Investigation
inferred← citeshttps://doi.org/10.1080/08927022.2020.1828585openalex-snapshot
Recent advances in the continuous fractional component Monte Carlo methodology
inferred← citeshttps://doi.org/10.1081/ncn-120021425openalex-snapshot
Structural Properties of the Neutral and Monoanionic Forms of Xanthosine, Highly Relevant to Their Substrate Properties with Various Enzyme Systems
inferred← citeshttps://doi.org/10.1134/s1070363206110272openalex-snapshot
Quantum-chemical study of the equilibrium geometry and electronic structure of certain γ-pyrone derivatives
inferred← citeshttps://doi.org/10.1134/s1070363209010162openalex-snapshot
Quantum-chemical study on the electronic structure and ligand-receptor binding mechanisms of some pyridin-4(1H)-one and pyran-4-one derivatives
inferred← citeshttps://doi.org/10.1371/journal.pone.0010914openalex-snapshot
Design of Group IIA Secreted/Synovial Phospholipase A2 Inhibitors: An Oxadiazolone Derivative Suppresses Chondrocyte Prostaglandin E2 Secretion
inferred← citeshttps://doi.org/10.14258/izvasu(2019)1-08openalex-snapshot
The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation
inferred← citeshttps://doi.org/10.1515/pac-2025-0476openalex-snapshot
Quantum chemistry of molecules in solution. A brief historical perspective
inferred← citeshttps://doi.org/10.37952/roi-jbc-01/19-59-8-32openalex-snapshot
Research the sulfonation mechanism of urea in oleum by density functional theory calculation
inferred← citeshttps://doi.org/10.70675/c908659fz5f5dz4795zb559z2fb7b26c32bbopenalex-snapshot
Etude de complexes d'inhibiteurs à visée thérapeutique : applications à des métalloprotéines impliquées dans des pathologies
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