PUBLICACIÓN

A new QM/MM method oriented to the study of ionic liquids

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Sanchez M.L., Corchado J.C., Martin M.E., Galvan I.F., Barata-Morgado R., Aguilar M.A.

2015 JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemistry (miscellaneous) (Q1), Computational Mathematics (Q1)

JCR: 3.648

SJR: 1.382

CITAS

3

DOI

10.1002/jcc.24023

EID

2-s2.0-84940447288

ISSN

0192-8651

EISSN

1096-987X

BIBTEX

@article{RID:0415160555541-44, title = {A new QM/MM method oriented to the study of ionic liquids}, journal = {Journal of Computational Chemistry}, year = {2015}, author = {Luz Sanchez, M. and Corchado, Jose C. and Elena Martin, M. and Galvan, Ignacio Fdez. and Barata-Morgado, Rute and Aguilar, Manuel A.}, volume = {36}, number = {25}, pages = {1893-1901} }

AUTORES DE LA UEX

Manuel Ángel Aguilar Espinosa
María Elena Martín Navarro
María Luz Sánchez Mendoza
José Carlos Corchado Martín-Romo

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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
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
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
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Solvent Effects On Radiative And Non-Radiative Excited State Decays
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Beyond The Continuum Approach
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
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
An Asep/md Study Of Liquid Chloroform
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
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
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
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 1,3-Hydrogen Shift Of Triazene In Water
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 1,3-Hydrogen Shift Of Triazene In Water
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
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
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
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))
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
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
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
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
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled 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
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Infinite Basis Limits In Electronic Structure Theory
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Infinite Basis Limits In Electronic Structure Theory
Multi-Coefficient Correlation Method For Quantum Chemistry
Infinite Basis Limits In Electronic Structure Theory
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
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
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
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
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
Optimized Parameters For Scaling Correlation Energy
Thermochemistry, Solvation, And Dynamics
Optimized Parameters For Scaling Correlation Energy
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
Optimized Parameters For Scaling Correlation Energy
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
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
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
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Importance Of Quantum Effects For C-H Bond Activation Reactions
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
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
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
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
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
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
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Matrix-Element Calculations For Hydrogenlike Atoms
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Matrix-Element Calculations For Hydrogenlike Atoms
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Matrix-Element Calculations For Hydrogenlike Atoms
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
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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