PUBLICACIÓN

New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Espinosa-García, J., Rangel, C., Navarrete, M., Corchado, J.C.

2004 Journal of Chemical Physics

CITAS

2

DOI

10.1063/1.1784448

EID

2-s2.0-4944223953

ISSN

0021-9606

BIBTEX

@article{Espinosa-Garcia2004,title = {New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces},journal = {Journal of Chemical Physics},year = {2004},volume = {121},number = {11},pages = {5098-5108},author = {Espinosa-Garc{\'i}a, J. and Rangel, C. and Navarrete, M. and Corchado, J.C.}}

AUTORES DE LA UEX

Joaquín Espinosa García
Cipriano Rangel Delgado
José Carlos Corchado Martín-Romo

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Simulation Of Experimental Imaging Results For Four Isotopic Variants Of The Oh + Ch4 Reaction With A Simple And Relatively Accurate Theoretical Approach
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Simulation Of Experimental Imaging Results For Four Isotopic Variants Of The Oh + Ch4 Reaction With A Simple And Relatively Accurate Theoretical Approach
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F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
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Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects
Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach
Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects
Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach
Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction
Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach
Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation
Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface
Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation
Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation
Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation
Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation
Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions
Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation
Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions
Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction
Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions
Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit
Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study
Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit
Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment
Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit
Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment
Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study
Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment
Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study
Polyatomic Systems. The Quest For Potential Energy Surfaces
Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study
Polyatomic Systems. The Quest For Potential Energy Surfaces
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Polyatomic Systems. The Quest For Potential Energy Surfaces
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling
Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies
Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling
The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations
Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling
The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations
Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction
The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations
Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction
Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction
Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction
Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction
Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment
Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction
Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment
Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study
Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment
Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study
Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation
Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study
Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics
Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)
Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics
Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
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
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study
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
Ii Jornadas Universitarias De Igualdad
Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction
Ii Jornadas Universitarias De Igualdad
State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study
Ii Jornadas Universitarias De Igualdad
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
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
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
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
Superficies De Energía Potencial Y Reactividad Química
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 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
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
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
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
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
The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study
Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical
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
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
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
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
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
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Superficies De Energía Potencial Y Reactividad Química
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
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
Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr
Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects
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
Multi-Coefficient Correlation Method For Quantum Chemistry
Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction
Multi-Coefficient Correlation Method For Quantum Chemistry
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Multi-Coefficient Correlation Method For Quantum Chemistry
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Thermochemistry, Solvation, And Dynamics
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Thermochemistry, Solvation, And Dynamics
Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds
Thermochemistry, Solvation, And Dynamics
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 Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Interpolated Variational Transition-State Theory By Mapping
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Interpolated Variational Transition-State Theory By Mapping
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Interpolated Variational Transition-State Theory By Mapping
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction
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
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
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
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
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
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 Enthalpy Of Formation Of The Ch2ch2oh Radical
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)
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
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
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
La Investigación Desde La Enseñanza Secundaria
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
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
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
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
New Theoretical Value Of The Enthalpy Of Formation Of The Ooh Radical
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
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 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
A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System
Étude Théorique De Réactions De Couplage De Radicaux Libres
A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System
Étude Théorique De Réactions De Couplage De Radicaux Libres
The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules
Étude Théorique De Réactions De Couplage De Radicaux Libres
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
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems
Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems
The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study
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