PUBLICACIÓN

Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Arroyo, S. Tolosa, Garcia, A. Hidalgo, Martin, J. A. Sanson

2008 Chemical Physics

CITAS

7

DOI

10.1016/j.chemphys.2008.07.023

EID

2-s2.0-84961974886

ISSN

0301-0104

BIBTEX

@article{RID:0411160555950-37, title = {Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation}, journal = {Chemical Physics}, year = {2008}, author = {Arroyo, S. Tolosa and Garcia, A. Hidalgo and Martin, J. A. Sanson}, volume = {353}, number = {1-3}, pages = {73-78} }

AUTORES DE LA UEX

Antonio Hidalgo García
Jorge Antonio Sansón Martín

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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
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Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators
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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.
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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
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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
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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
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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
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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
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Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
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