PUBLICACIÓN

Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Alhambra, C., Gao, J., Corchado, J.C., Villà, J., Truhlar, D.G.

1999 Journal of the American Chemical Society

CITAS

137

DOI

10.1021/ja9831655

EID

2-s2.0-0033577302

ISSN

0002-7863

BIBTEX

@article { corchado1999,title = {Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction},journal = {Journal of the American Chemical Society},year = {1999},volume = {121},number = {10},pages = {2253-2258},author = {Alhambra, C. and Gao, J. and Corchado, J.C. and Villà, J. and Truhlar, D.G.}}

AUTORES DE LA UEX

José Carlos Corchado Martín-Romo

OTRAS PUBLICACIONES DE INTERÉS

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Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface
Kinetics And Dynamics Study Of The Oh + C2h6→ H2o + C2h5reaction Based On An Analytical Global Potential Energy Surface
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Kinetics And Dynamics Study Of The Oh + C2h6→ H2o + C2h5reaction Based On An Analytical Global Potential Energy Surface
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Vtst And Rpmd Kinetics Study Of The Nine-Body X + C2h6(X ≡ H, Cl, F) Reactions Based On Analytical Potential Energy Surfaces
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State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Theoretical And Experimental Revision Of The Water Bending Excitation In The Oh/od + Geh4 Reactions
State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Theoretical And Experimental Revision Of The Water Bending Excitation In The Oh/od + Geh4 Reactions
Qct Study Of The Vibrational And Translational Role In The H + C2h6(Ν 1, Ν 2, Ν 5, Ν 7, Ν 9 And Ν 10) Reactions
Theoretical And Experimental Revision Of The Water Bending Excitation In The Oh/od + Geh4 Reactions
Qct Study Of The Vibrational And Translational Role In The H + C2h6(Ν 1, Ν 2, Ν 5, Ν 7, Ν 9 And Ν 10) Reactions
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part Ii. Theoretical Kinetics And Dynamics Study
Qct Study Of The Vibrational And Translational Role In The H + C2h6(Ν 1, Ν 2, Ν 5, Ν 7, Ν 9 And Ν 10) Reactions
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part Ii. Theoretical Kinetics And Dynamics Study
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part I. A Full-Dimensional Analytical Potential Energy Surface Based On Ab Initio Calculations
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part Ii. Theoretical Kinetics And Dynamics Study
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F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part I. A Full-Dimensional Analytical Potential Energy Surface Based On Ab Initio Calculations
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical 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
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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
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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
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A New Qm/mm Method Oriented To The Study Of Ionic Liquids
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
Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
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
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
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
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
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
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering
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
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
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
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
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
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
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 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
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
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of 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
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
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Theoretical 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
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical 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
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
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))
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
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
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
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
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
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
Multi-Coefficient Correlation Method For Quantum Chemistry
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
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
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
Thermochemistry, Solvation, And Dynamics
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
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
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
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
Importance Of Quantum Effects For C-H Bond Activation Reactions
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
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
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
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
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
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
Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study
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