PUBLICACIÓN

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

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Espinosa-Garcia, J., del Valle, F.J.O., Leroy, G., Sana, M., Wilante, C.

1992 Journal of Molecular Structure: THEOCHEM

CITAS

13

DOI

10.1016/0166-1280(92)85073-t

EID

2-s2.0-0001143994

ISSN

0166-1280

BIBTEX

@article{Espinosa-Garcia1992,title = {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},journal = {Journal of Molecular Structure: THEOCHEM},year = {1992},volume = {258},number = {3-4},pages = {315-330},author = {Espinosa-Garcia, J. and del Valle, F.J.O. and Leroy, G. and Sana, M. and Wilante, C.}}

AUTORES DE LA UEX

Joaquín Espinosa García

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Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method
Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering
Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method
Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering
Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment
Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering
Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment
Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study
Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment
Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes
Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods
Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes
Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods
The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes
Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods
The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction
State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction
A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction
State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction
Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction
State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction
Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction
State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study
Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction
State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms
Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis
Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms
Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction
Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics
Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction
Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics
Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction
Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics
Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction
Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface
Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction
Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface
Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation
Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface
Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation
Superficies De Energía Potencial Y Reactividad Química
Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation
Superficies De Energía Potencial Y Reactividad Química
Superficies De Energía Potencial Y Reactividad Química
Superficies De Energía Potencial Y Reactividad Química
Superficies De Energía Potencial Y Reactividad Química
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Superficies De Energía Potencial Y Reactividad Química
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 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
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 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
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
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
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr
Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products
Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls
Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study
Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical
Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical
Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical
Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical
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
The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study
Theoretical Study Of The [Clhcl] Pre-Reactive Complex
The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study
Theoretical Study Of The [Clhcl] Pre-Reactive Complex
Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics
Theoretical Study Of The [Clhcl] Pre-Reactive Complex
Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics
Theoretical Enthalpy Of Formation Of The Acetonyl Radical
Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics
Theoretical Enthalpy Of Formation Of The Acetonyl Radical
Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals
Theoretical Enthalpy Of Formation Of The Acetonyl Radical
Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions
New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects
The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions
New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects
Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects
New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects
Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects
Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction
Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects
Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction
Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods
Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction
Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods
Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias
Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods
Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction
Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions
Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction
Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions
Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems
Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions
Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems
Superficies De Energía Potencial Y Reactividad Química
Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems
Superficies De Energía Potencial Y Reactividad Química
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Superficies De Energía Potencial Y Reactividad Química
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr
Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction
Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr
Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds
Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects
Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds
Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects
Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr
Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects
Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr
Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br
Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr
Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
Física Elemental Para Químicos
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
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
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Importance Of Quantum Effects For C-H Bond Activation Reactions
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Importance Of Quantum Effects For C-H Bond Activation Reactions
Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical
Importance Of Quantum Effects For C-H Bond Activation Reactions
Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical
Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones
Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical
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
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride
Científicos, Investigaciones Y Opiniones
Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride
Científicos, Investigaciones Y Opiniones
Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)
Científicos, Investigaciones Y Opiniones
Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)
Las Múltiples Facetas De Una Constante Universal: H
Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)
Las Múltiples Facetas De Una Constante Universal: H
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Las Múltiples Facetas De Una Constante Universal: H
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
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
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
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
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
La Investigación Desde La Enseñanza Secundaria
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
La Investigación Desde La Enseñanza Secundaria
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
La Investigación Desde La Enseñanza Secundaria
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 Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
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
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials
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
New Theoretical Value Of The Enthalpy Of Formation Of The Ooh Radical
New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical
New Theoretical Value Of The Enthalpy Of Formation Of The Ooh 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 Ooh 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
A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System
Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization
A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System
Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model
A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System
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
Étude Théorique De Réactions De Couplage De Radicaux Libres
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
Étude Théorique De Réactions De Couplage De Radicaux Libres
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
Étude Théorique De Réactions De Couplage De Radicaux Libres
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
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique
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
Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol
Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups
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
The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study
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