About: Energy correction to simulation of volume polarization in reaction field theory

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article by Daniel M. Chipman published 15 June 2002 in Journal of Chemical Physics

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в червні 2002 (uk) article scientifique publié en 2002 (fr) im Juni 2002 veröffentlichter wissenschaftlicher Artikel (de) article by Daniel M. Chipman published 15 June 2002 in Journal of Chemical Physics (en)
publication date	wds:Q58099078-62AF7748-3658-4862-BBCD-AAC15700E03F
publication date	2002-06-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58099078-3DAC53CD-169C-42EC-A0F7-8D4BD4F79224
language of work or name	English
cites work	wds:Q58099078-038D165A-E005-482D-BA9A-C488EFE147DF wds:Q58099078-0474763B-5AB7-471D-BF5F-64EE54AAC51F wds:Q58099078-09CFAE6E-477D-4205-8B4B-EBF01C1341AB wds:Q58099078-0D9645D8-1CEF-48BD-916C-33734F2129DE wds:Q58099078-36D6FE2A-1C29-4067-B7B0-730B9D7C3DAA wds:Q58099078-3D7B7B51-3ED8-449A-8461-E402B55B0CF4 wds:Q58099078-44709FA9-7C41-405E-A225-B8AFCC59CBF5 wds:Q58099078-485605B6-7890-413F-87AF-6DCD4A315FBD wds:Q58099078-509E0B66-99B5-46C2-AA4B-51BFCA09FAEE wds:Q58099078-556444C5-B0C4-4B56-889D-76831470E137 wds:Q58099078-56FF9D65-3358-433A-AC1A-536413DF3B84 wds:Q58099078-58E860D3-608B-40E7-953C-99C7B0257283 wds:Q58099078-5FB4B9A1-0D8D-4368-9902-A6748DF8B14C wds:Q58099078-64B2491A-1665-4DA5-88C8-71F08B71B49C wds:Q58099078-A550EFEF-C2C2-4F58-94F5-CD0104DD3AC4 wds:Q58099078-AD7B5E6B-04DF-416B-810D-6341209CD99D wds:Q58099078-B7F66B84-3646-472D-B214-EFDBB5D4CE1C wds:Q58099078-BC4DF868-8CDF-48E0-BA2C-59266721C49A wds:Q58099078-C7DEED75-FF46-4BCF-A53D-C9873790EFD3 wds:Q58099078-DE846765-5830-495C-B7DD-2DEEF7802D12 wds:Q58099078-E18BF043-E36A-461B-987D-593E0CB98F1F wds:Q58099078-E9F743C2-0111-496D-83D1-AB56DCDFC95D wds:Q58099078-EBB242C6-BFF3-4473-BBA0-77AB6AF59AFB wds:Q58099078-EBD3EA2D-53F5-459F-930C-89BC8687B8DD wds:Q58099078-ED3B5E1E-20C8-4EA7-8FC8-C5CACAA0A2BE
cites work	General atomic and molecular electronic structure system Solvent-accessible surfaces of proteins and nucleic acids Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements Reaction field treatment of charge penetration Simulation of volume polarization in reaction field theory Excited states and solvatochromic shifts within a nonequilibrium solvation approach:A new formulation of the integral equation formalism method at the selfconsistent field, configuration interaction, and multiconfiguration self-consistent field level Incorporation of solvent effects into density functional calculations of molecular energies and geometries Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications Analytical derivatives for geometry optimization in solvation continuum models. I. Theory Comparison of solvent reaction field representations Implementation of solvent reaction fields for electronic structure Reaction field effects on nitrogen shielding Cavity size in reaction field theory Volume polarization in reaction field theory Charge penetration in dielectric models of solvation Polarizable dielectric model of solvation with inclusion of charge penetration effects A multiconfigurational self‐consistent reaction‐field method The solvation reaction field for a hydrogen atom in a dielectric continuum Treatment of the outlying charge in continuum solvation models Comment on “Reaction field treatment of charge penetration” [J. Chem. Phys. 112, 5558 (2000)] The escaped charge problem in solvation continuum models
author name string	wds:Q58099078-AEEA6CD8-5037-4132-9E5B-DF98E89E7181
author name string	Daniel M. Chipman
rdfs:label	Energy correction to simulation of volume polarization in reaction field theory (en) Energy correction to simulation of volume polarization in reaction field theory (nl)
skos:prefLabel	Energy correction to simulation of volume polarization in reaction field theory (en) Energy correction to simulation of volume polarization in reaction field theory (nl)
name	Energy correction to simulation of volume polarization in reaction field theory (en) Energy correction to simulation of volume polarization in reaction field theory (nl)
title	wds:Q58099078-0C361275-12A5-49FC-9F6A-673E5F35016F
title	Energy correction to simulation of volume polarization in reaction field theory (en)
page(s)	wds:Q58099078-4E0017EE-68D1-4521-84EC-520DD3C94EC1
page(s)	10129-10138
instance of	wds:Q58099078-2CFF4375-3D75-4C40-95C8-1CCC537EEA95
instance of	scholarly article
published in	wds:Q58099078-FD4EACE3-E1C1-477C-81E5-E215B9BCF772
published in	Journal of Chemical Physics
issue	wds:Q58099078-33BBEF5B-B99E-49D5-BFFD-058E5093C667
volume	wds:Q58099078-23880071-8AE3-4581-B12C-C05D3905AC54
issue	23
volume	116
DOI	wds:Q58099078-34DB4DD0-C466-49DC-9CA3-A249313CFA29
DOI	http://dx.doi.org/10.1063/1.1477928
DOI	10.1063/1.1477928
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58099078
is cites work of	An efficient implementation for determining volume polarization in self-consistent reaction field theory Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case Self-consistent continuum solvation (SCCS): the case of charged systems. Anion electric field is related to hydration energy New formulation and implementation for volume polarization in dielectric continuum theory. Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions. Boundary element methods for dielectric cavity construction and integration Solution of the linearized Poisson-Boltzmann equation. Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory. From Molecular Electrostatic Potentials to Solvation Models and Ending with Biomolecular Photophysical Processes
is cites work of	wds:Q48057267-715D83A0-A748-464B-A440-9F666FC30A5E wds:Q46961774-22C144AA-D5F0-4619-ACAC-F3EBCC6C5835 wds:Q57250591-4D342B59-F8E8-4DB4-A0FF-6CDA4F51C057 wds:Q51857545-D5260AE9-4E82-4BA2-B2CD-5A574EE05CFC

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