PUBLICACIÓN

Theoretical study of the neutral hydrolysis of hydrogen isocyanate in aqueous solution via assisted-concerted mechanisms

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

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

2009 JOURNAL OF PHYSICAL CHEMISTRY A

Medicine (miscellaneous) (Q1), Physical and Theoretical Chemistry (Q1)

JCR: 2.899

SJR: 1.589

CITAS

13

DOI

10.1021/jp809290j

EID

2-s2.0-63849109639

ISSN

1089-5639

BIBTEX

@article{RID:0411160553959-22, title = {Theoretical Study of the Neutral Hydrolysis of Hydrogen Isocyanate in Aqueous Solution via Assisted-Concerted Mechanisms}, journal = {Journal of Physical Chemistry a}, year = {2009}, author = {Tolosa Arroyo, S. and Hidalgo Garcia, A. and Sanson Martin, J. A.}, volume = {113}, number = {9}, pages = {1858-1863} }

AUTORES DE LA UEX

Antonio Hidalgo García

OTRAS PUBLICACIONES DE INTERÉS

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Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations
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Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves
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A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes
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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
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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
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Variational Calculation Of Vibrational Energies Of Triatomic Molecules Using Scf Optimized Modes
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Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
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Energy Eigenvalues For Lennard-Jones Potentials Using The Hypervirial Perturbative Method
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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
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Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
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Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System
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Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen
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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
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