PUBLICACIÓN

Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Albu, T.V., Corchado, J.C., Truhlar, D.G.

2001 Journal of Physical Chemistry A

CITAS

95

DOI

10.1021/jp011951h

EID

2-s2.0-0035922555

ISSN

1089-5639

BIBTEX

@article { corchado2001,title = {Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling},journal = {Journal of Physical Chemistry A},year = {2001},volume = {105},number = {37},pages = {8465-8487},author = {Albu, T.V. and Corchado, J.C. and Truhlar, D.G.}}

AUTORES DE LA UEX

José Carlos Corchado Martín-Romo

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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
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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
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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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