PUBLICACIÓN

Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Aguilar, M.A., Olivares Del Valle, F.J., Tomasi, J.

1993 The Journal of Chemical Physics

CITAS

202

DOI

10.1063/1.464728

EID

2-s2.0-0000932033

ISSN

0021-9606

BIBTEX

@article { aguilar1993,title = {Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation},journal = {The Journal of Chemical Physics},year = {1993},volume = {98},number = {9},pages = {7375-7384},author = {Aguilar, M.A. and Olivares Del Valle, F.J. and Tomasi, J.}}

AUTORES DE LA UEX

Manuel Ángel Aguilar Espinosa

OTRAS PUBLICACIONES DE INTERÉS

Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Preface To The Espa-2014 Special Issue
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Preface To The Espa-2014 Special Issue
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Preface To The Espa-2014 Special Issue
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Beyond The Continuum Approach
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
An Asep/md Study Of Liquid Chloroform
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Física Elemental Para Químicos
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Física Elemental Para Químicos
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Física Elemental Para Químicos
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Las Múltiples Facetas De Una Constante Universal: H
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Las Múltiples Facetas De Una Constante Universal: H
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Las Múltiples Facetas De Una Constante Universal: H
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients
Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials
Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients
Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model
Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model
Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model
Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model
Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena
Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model
Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules
A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems
The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules
A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems
Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer
A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems
Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer
Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes
Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer
Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents
The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum
A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents
The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum
About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems
The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum
About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems
Charge Distribution Analysis On Ar-H2 System
About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems
Charge Distribution Analysis On Ar-H2 System
Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule
Charge Distribution Analysis On Ar-H2 System
Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule
Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels
Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule
Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels
Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o
Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels
Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o
Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule
Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o
Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
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