Portal Investigación UEx

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

Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor

An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide

Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor

How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol

Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor

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

Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases

Accelerating Qm/mm Calculations By Using The Mean Field Approximation

Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases

Preface To The Espa-2014 Special Issue

Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases

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

Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization

Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide

Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization

Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects

Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization

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

An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds

Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water

An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds

Solvent Effects On Radiative And Non-Radiative Excited State Decays

An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds

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

Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution

An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution

Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution

Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego

Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution

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