PUBLICACIÓN

Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Tolosa S., Sanson J.A., Hidalgo A., Mora-Diez N.

2016 THEORETICAL CHEMISTRY ACCOUNTS

Physical and Theoretical Chemistry (Q3)

JCR: 1.89

SJR: 0.527

CITAS

7

DOI

10.1007/s00214-016-2008-4

EID

2-s2.0-84991677365

ISSN

1432-881X

BIBTEX

@article{Hidalgo2016,title = {Theoretical determination of aqueous acid?base pK values: electronic structure calculations and steered molecular dynamic simulations},journal = {Theoretical Chemistry Accounts},year = {2016},volume = {135},number = {11},author = {Tolosa, S. and Sans{\'o}n, J.A. and Hidalgo, A. and Mora-Diez, N.}}

AUTORES DE LA UEX

Antonio Hidalgo García
Jorge Antonio Sansón Martín

OTRAS PUBLICACIONES DE INTERÉS

Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Photocatalysis In An External Four-Lamp Reactor: Modelling And Validation—dichloroacetic Acid Photo-Oxidation In The Presence Of Tio2
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations
Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations
Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations
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
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
Educational Activities For Acquiring Skills In The Eees Adapted Degrees
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
Ii Public Speaking Seminar: Analysis Of Results
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
Ii Public Speaking Seminar: Analysis Of Results
Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations
Ii Public Speaking Seminar: Analysis Of Results
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
Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations
Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations
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 Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation
Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation
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
Neutral Hydrolysis Of Methyl Formate From Ab Initio Potentials And Molecular Dynamics Simulation
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
Neutral Hydrolysis Of Methyl Formate From Ab Initio Potentials And Molecular Dynamics Simulation
Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials
Neutral Hydrolysis Of Methyl Formate From Ab Initio Potentials And Molecular Dynamics Simulation
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
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
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
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
Introducción Al Enlace Químico
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
Estudio De La Microporosidad Estrecha De Carbones Activados Preparados Mediante Activación Con Aire A Partir De Huesos De Cereza
Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves
Estudio De La Microporosidad Estrecha De Carbones Activados Preparados Mediante Activación Con Aire A Partir De Huesos De Cereza
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
Estudio De La Microporosidad Estrecha De Carbones Activados Preparados Mediante Activación Con Aire A Partir De Huesos De Cereza
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials
Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde
Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials
Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
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
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Self-Consistent-Field Calculation Of Vibrational Bound States For Triatomic Molecules Using Transformed Jacobi Coordinates
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
Two-Center Matrix Elements For Kratzer Oscillators
Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
Two-Center Matrix Elements For Kratzer Oscillators
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Two-Center Matrix Elements For Kratzer Oscillators
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
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
Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen
Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
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))
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Perturbative Virtual Scf Ci Treatment For Energy Levels Of Coupled Oscillator Systems
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
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
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Perturbed Morse Expansion For Triatomic Molecules
Perturbative Multi-Step Adiabatic Treatment For Energy Levels Of Multidimensional Coupled Systems
Perturbed Morse Expansion For Triatomic Molecules
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Perturbed Morse Expansion For Triatomic Molecules
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Variational Heg Calculation Of Vibration Rotation Transition Moments For Diatomic Molecules.
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Scf Calculations Of Excited Vibrational Energy Levels For Normal Modes
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
Hypervirial Scf Treatment For Vibrational Energy Levels Of Triatomic Molecules
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
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
Perturbative Calculation Of Energy Levels For Coupled Oscillators Using The Adiabatic Approximation
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
Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule
Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o
Rovibrational Energy Levels And Expectation Values For Perturbed Kratzer Oscillators
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
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
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
WEB ACCESIBLE