PUBLICACIÓN

Interaction energy decomposition and basis set superposition error analysis in hydrogen abstraction from the nitroxyl molecule by atomic hydrogen

ACCEDER A LA PUBLICACIÓN: Scopus

1989 Journal of Molecular Structure: THEOCHEM

CITAS

2

DOI

10.1016/0166-1280(89)85105-x

EID

2-s2.0-45349110125

ISSN

0166-1280

AUTORES DE LA UEX

Evaristo Antonio Ojalvo Sánchez

OTRAS PUBLICACIONES DE INTERÉS

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
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