Portal Investigación UEx

Conformational Characteristics Of Poly (Methyl Acrylate). 2. Calculations

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

Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations

Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation

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

Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations

Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using 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 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

Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Educational Activities For Acquiring Skills In The Eees Adapted Degrees

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

Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases

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

Preface To The Espa-2014 Special Issue

Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore

Preface To The Espa-2014 Special Issue

Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations

Preface To The Espa-2014 Special Issue

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

Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations

A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution

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

Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions

Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md 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

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

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

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

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

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

Experiencias De La Implantación De Un Plan De Acción Tutorial

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

Experiencias De La Implantación De Un Plan De Acción Tutorial

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

Experiencias De La Implantación De Un Plan De Acción Tutorial

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

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

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

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

Introducción Al Enlace Químico

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy

Introducción Al Enlace Químico

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

Introducción Al Enlace Químico

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

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

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

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

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

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

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

Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method

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

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

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

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

Física Elemental Para Químicos

Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties

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

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

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

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

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

Las Múltiples Facetas De Una Constante Universal: H

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

Las Múltiples Facetas De Una Constante Universal: H

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

Las Múltiples Facetas De Una Constante Universal: H

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

Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution

Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions

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))

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

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

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

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

Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute

New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical

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

Influence Of A Liquid-Liquid Phase Boundary On The Energetics Of A Molecular Solute

Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique

Influence Of A Liquid-Liquid Phase Boundary On The Energetics Of A Molecular Solute

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

Influence Of A Liquid-Liquid Phase Boundary On The Energetics Of A Molecular Solute

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

Determinación De Anisotropías Ópticas Por Medidas De Difusión Despolarizada De Luz

Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups

Determinación De Anisotropías Ópticas Por Medidas De Difusión Despolarizada De Luz

Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol

Determinación De Anisotropías Ópticas Por Medidas De Difusión Despolarizada De Luz

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

Conformational Characteristics Of Poly (Methyl Acrylate). 2. Calculations

Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters

Conformational Characteristics Of Poly (Methyl Acrylate). 2. Calculations

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