Portal Investigación UEx

Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set

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

Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene

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

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

Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation

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

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

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

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

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

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

Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes

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

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

Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.

Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute

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

A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models