PUBLICACIÓN

Nonequilibrium solvation: The mutual influence of solute and solvent dynamics

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Aguilar, M.A., Hidalgo, A.

1995 Journal of Physical Chemistry

CITAS

7

DOI

10.1021/j100012a061

EID

2-s2.0-0040505877

ISSN

0022-3654

BIBTEX

@article { aguilar1995,title = {Nonequilibrium solvation: The mutual influence of solute and solvent dynamics},journal = {Journal of Physical Chemistry},year = {1995},volume = {99},number = {12},pages = {4293-4305},author = {Aguilar, M.A. and Hidalgo, A.}}

AUTORES DE LA UEX

Manuel Ángel Aguilar Espinosa
Antonio Hidalgo García

OTRAS PUBLICACIONES DE INTERÉS

Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
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
A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations
Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations
Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations
Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations
Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations
Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations
Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations
Educational Activities For Acquiring Skills In The Eees Adapted Degrees
Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations
Educational Activities For Acquiring Skills In The Eees Adapted Degrees
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Educational Activities For Acquiring Skills In The Eees Adapted Degrees
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases
Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases
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
Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations
Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations
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
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
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
Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations
A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution
Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations
A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
A Computational Model Of The Glycine Tautomerization Reaction In Aqueous 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
Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations
Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation
Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations
Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation
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
Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation
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
Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms
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
Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation
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
Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves
Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components
Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves
Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components
Proyecto De Máster En Tecnologías De La Industria Agroalimentaria
Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components
Proyecto De Máster En Tecnologías De La Industria Agroalimentaria
An Asep/md Study Of Liquid Chloroform
Proyecto De Máster En Tecnologías De La Industria Agroalimentaria
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
Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System
Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy
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
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
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
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
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
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
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
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
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
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
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
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
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
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
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
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
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
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
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
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
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
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
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
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
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
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
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
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
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
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
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
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
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
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
Two-Center Matrix Elements For Kratzer Oscillators
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
Two-Center Matrix Elements For Kratzer Oscillators
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Two-Center Matrix Elements For Kratzer Oscillators
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
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
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
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
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Perturbed Morse Expansion For Triatomic Molecules
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Perturbed Morse Expansion For Triatomic Molecules
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Perturbed Morse Expansion For Triatomic Molecules
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
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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