Portal Investigación UEx

Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters

The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study

Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface

The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study

Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface

Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study

Theoretical Kinetics Study Of The Oh + Ch3sh Reaction Based On An Analytical Full‐dimensional Potential Energy Surface

Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study

Potlib 2023: New Version Of A Potential Energy Surface Library For Chemical Systems

Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study

Potlib 2023: New Version Of A Potential Energy Surface Library For Chemical Systems

Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction

Potlib 2023: New Version Of A Potential Energy Surface Library For Chemical Systems

Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction

Kinetic Study Of The Cn + C2h6 Hydrogen Abstraction Reaction Based On An Analytical Potential Energy Surface

Full-Dimensional Potential Energy Surface And Dynamics Of The Oh + Ch3sh Gas-Phase Reaction

Kinetic Study Of The Cn + C2h6 Hydrogen Abstraction Reaction Based On An Analytical Potential Energy Surface

Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface

Kinetic Study Of The Cn + C2h6 Hydrogen Abstraction Reaction Based On An Analytical Potential Energy Surface

Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface

The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.

Kinetics And Dynamics Study Of The Cl(2p) + Ch3oh Reaction Based On An Analytical Potential Energy Surface

The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.

The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface

The Cn + C2h6 Reaction. Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface.

The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface

Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

The Cn(X2σ+) + C2h6 Reaction: Dynamics Study Based On An Analytical Full-Dimensional Potential Energy Surface

Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

Theoretical Kinetics Analysis Of The Oh + Ch3oh Hydrogen Abstraction Reaction Using A Full-Dimensional Potential Energy Surface

Analytical Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

Theoretical Kinetics Analysis Of The Oh + Ch3oh Hydrogen Abstraction Reaction Using A Full-Dimensional Potential Energy Surface

Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review

Theoretical Kinetics Analysis Of The Oh + Ch3oh Hydrogen Abstraction Reaction Using A Full-Dimensional Potential Energy Surface

Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review

Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study

Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review

Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study

Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study

Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study

Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study

Global Potential Energy Surface And Product Pair-Correlated Distributions For The F(2p) + Sih4reaction-Comparison With Experiments

Theoretical Study Of The O(3p) + Sih4 Reaction: Global Potential Energy Surface, Kinetics And Dynamics Study

Global Potential Energy Surface And Product Pair-Correlated Distributions For The F(2p) + Sih4reaction-Comparison With Experiments

Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

Global Potential Energy Surface And Product Pair-Correlated Distributions For The F(2p) + Sih4reaction-Comparison With Experiments

Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

Kinetics Study Of The Oh + Sih4 Hydrogen Abstraction Reaction: A Theoretical Analysis

Global Potential Energy Surface And Dynamics For The Oh + Ch3oh Reaction

Kinetics Study Of The Oh + Sih4 Hydrogen Abstraction Reaction: A Theoretical Analysis

Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface

Kinetics Study Of The Oh + Sih4 Hydrogen Abstraction Reaction: A Theoretical Analysis

Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface

Theoretical Study Of The Cl(2p) + Sih4reaction: Global Potential Energy Surface And Product Pair-Correlated Distributions. Comparison With Experiment

Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface

Theoretical Study Of The Cl(2p) + Sih4reaction: Global Potential Energy Surface And Product Pair-Correlated Distributions. Comparison With Experiment

Theoretical Kinetics Study Of The F(2p) + Nh3hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) Doi: 10.1021/jp4118453)

Theoretical Study Of The Cl(2p) + Sih4reaction: Global Potential Energy Surface And Product Pair-Correlated Distributions. Comparison With Experiment

Theoretical Kinetics Study Of The F(2p) + Nh3hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) Doi: 10.1021/jp4118453)

Intermediate Complexes And Activation Energy For The Cl(2p) + Sih4 Hydrogen Abstraction Reaction: A Difficult Case

Theoretical Kinetics Study Of The F(2p) + Nh3hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) Doi: 10.1021/jp4118453)

Intermediate Complexes And Activation Energy For The Cl(2p) + Sih4 Hydrogen Abstraction Reaction: A Difficult Case

Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface

Intermediate Complexes And Activation Energy For The Cl(2p) + Sih4 Hydrogen Abstraction Reaction: A Difficult Case

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

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

Kinetics Theoretical Study Of The O(3p) + C2h6 Reaction On An 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

Kinetics Theoretical Study Of The O(3p) + C2h6 Reaction On An Ab Initio-Based Global Potential Energy Surface

Vtst And Rpmd Kinetics Study Of The Nine-Body X + C2h6(X ≡ H, Cl, F) Reactions Based On Analytical Potential Energy Surfaces

Kinetics Theoretical Study Of The O(3p) + C2h6 Reaction On An Ab Initio-Based Global Potential Energy Surface

Vtst And Rpmd Kinetics Study Of The Nine-Body X + C2h6(X ≡ H, Cl, F) Reactions Based On Analytical Potential Energy Surfaces

Rethinking The Description Of Water Product In Polyatomic Oh/od + Xh (X ≡ D, Br, Nh2 And Geh3) Reactions: Theory/experimental Comparison

Vtst And Rpmd Kinetics Study Of The Nine-Body X + C2h6(X ≡ H, Cl, F) Reactions Based On Analytical Potential Energy Surfaces

Rethinking The Description Of Water Product In Polyatomic Oh/od + Xh (X ≡ D, Br, Nh2 And Geh3) Reactions: Theory/experimental Comparison

A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair

Rethinking The Description Of Water Product In Polyatomic Oh/od + Xh (X ≡ D, Br, Nh2 And Geh3) Reactions: Theory/experimental Comparison

A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair

Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation

A Procedure To Understanding The C-G To A-T Transversion. Smd Simulations From Guanine Oxidation Pathways Assisted By One H2o2 Molecule In The C-G Basis Pair

Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation

State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions

Mechanisms Of The T-A To C-G Transition Studied By Smd Simulations: Deamination Vs Tautomerisation

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

The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part I. A Full-Dimensional Analytical Potential Energy Surface Based On Ab Initio Calculations

Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations

The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part I. A Full-Dimensional Analytical Potential Energy Surface Based On Ab Initio Calculations

Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations

Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations

Structural And Thermodynamic Studies Of Cytosine To Thymine Conversion In Gas And Solution Phases Using Steered Molecular Dynamic Simulations

Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations

Theoretical Simulation Of Experimental Imaging Results For The Isotopic H + Ch4/cd4 Reactions

Theoretical Study Of Adenine To Guanine Transition Assisted By Water And Formic Acid Using Steered Molecular Dynamic Simulations

Theoretical Simulation Of Experimental Imaging Results For The Isotopic H + Ch4/cd4 Reactions

Role Of An Ethyl Radical And The Problem Of Hf(V) Bimodal Vibrational Distribution In The F(2p) + C2h6 → Hf(V) + C2h5 Reaction

Theoretical Simulation Of Experimental Imaging Results For The Isotopic H + Ch4/cd4 Reactions

Role Of An Ethyl Radical And The Problem Of Hf(V) Bimodal Vibrational Distribution In The F(2p) + C2h6 → Hf(V) + C2h5 Reaction

Simulation Of Experimental Imaging Results For Four Isotopic Variants Of The Oh + Ch4 Reaction With A Simple And Relatively Accurate Theoretical Approach

Role Of An Ethyl Radical And The Problem Of Hf(V) Bimodal Vibrational Distribution In The F(2p) + C2h6 → Hf(V) + C2h5 Reaction

Simulation Of Experimental Imaging Results For Four Isotopic Variants Of The Oh + Ch4 Reaction With A Simple And Relatively Accurate Theoretical Approach

Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations

Simulation Of Experimental Imaging Results For Four Isotopic Variants Of The Oh + Ch4 Reaction With A Simple And Relatively Accurate Theoretical Approach

Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations

Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations

Theoretical Study Of Mechanisms For Double Proton Transfer In Adenine–uracil Base Pair Via Steered Molecular Dynamic Simulations

Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations

Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations

Mechanisms For Guanine–cytosine Tautomeric Equilibrium In Solution Via Steered Molecular Dynamic Simulations

Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations

Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment

Theoretical Study Of Mechanisms For The Hydrolytic Deamination Of Cytosine: Via Steered Molecular Dynamic Simulations

Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment

F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface

Quasi-Classical Trajectory Dynamics Study Of The Cl(2p) + C2h6 → Hcl(V,j) + C2h5 Reaction. Comparison With Experiment

F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface

Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects

F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface

Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects

Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach

Full-Dimensional Analytical Potential Energy Surface Describing The Gas-Phase Cl + C2h6 Reaction And Kinetics Study Of Rate Constants And Kinetic Isotope Effects

Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach

Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction

Simulation Of The Experimental Imaging Results For The Oh + Chd3 Reaction With A Simple And Accurate Theoretical Approach

Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction

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Vibrational Distribution And Dynamics Study Of The Hcn(V 1, V 2, V 3) Product In The Cn + Ch4 Hydrogen Abstraction Reaction

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Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

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Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases

Theoretical Thermodynamic Study Of The Adenine–thymine Tautomeric Equilibrium: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases

Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface

Steered Molecular Dynamic Simulations Of The Tautomeric Equilibria In Solution Of Dna Bases

Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface

Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation

Kinetics Study Of The Cn + Ch4 Hydrogen Abstraction Reaction Based On A New: Ab Initio Analytical Full-Dimensional Potential Energy Surface

Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation

Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation

Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation

Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation

Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions

Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation

Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions

Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction

Quasiclassical Trajectory Study On The Role Of Ch-Stretching Vibrational Excitation In The F(2p) + Chd3(V1=0,1) Reactions

Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction

Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Recrossing And Tunneling In The Kinetics Study Of The Oh + Ch4 → H2o + Ch3 Reaction

Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations

Theoretical Determination Of Aqueous Acid–base Pk Values: Electronic Structure Calculations And Steered Molecular Dynamic Simulations

Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations

Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface

Theoretical Study Of Enzymatically Catalyzed Tautomerization Of Carbon Acids In Aqueous Solution: Quantum Calculations And Steered Molecular Dynamics Simulations

Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface

Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study

Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface

Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study

Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit

Vibrational, Rotational And Translational Effects On The Oh(V, J) + Ch4(V 1, V 2, V 3, V 4) Dynamics Reaction: A Quasi-Classical Trajectory Study

Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit

Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment

Pair-Correlated Speed Distributions For The Oh+ch4/cd4 Reactions: Further Remarks On Their Classical Trajectory Calculations In A Quantum Spirit

Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment

Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study

Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment

Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study

Polyatomic Systems. The Quest For Potential Energy Surfaces

Comment On Correlated Dynamics Of The O(3p) + Chd3(V =0) Reaction: A Joint Crossed-Beam And Quasiclassical Trajectory Study

Polyatomic Systems. The Quest For Potential Energy Surfaces

Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore

Polyatomic Systems. The Quest For Potential Energy Surfaces

Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore

Preface To The Espa-2014 Special Issue

Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore

Preface To The Espa-2014 Special Issue

A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction

Preface To The Espa-2014 Special Issue

A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction

On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions

A Qct Study Of The Role Of The Symmetric And Antisymmetric Stretch Mode Excitations Of Methane In The O(3p) + Ch4 (Vi = 0, 1; I = 1, 3) Reaction

On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions

Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study

On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions

Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study

Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface

Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study

Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface

Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment

Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface

Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment

Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations

Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment

Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations

A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution

Amide-Imide Tautomerism Of Acetohydroxamic Acid In Aqueous Solution: Quantum Calculation And Smd Simulations

A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution

Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies

A Computational Model Of The Glycine Tautomerization Reaction In Aqueous Solution

Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies

Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling

Dynamics Of The O(3p) + Ch4 Hydrogen Abstraction Reaction At Hyperthermal Collision Energies

Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling

The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations

Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling

The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations

Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction

The Hydrogen Abstraction Reaction O(3p) + Ch4: A New Analytical Potential Energy Surface Based On Fit To Ab Initio Calculations

Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction

Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction

Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction

Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction

Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment

Quasi-Classical Trajectory Study Of The Vibrational And Translational Effects On The O(3p) + Cd4 Reaction

Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment

Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study

Quasiclassical Trajectory Study Of The Effect Of Antisymmetric Stretch Mode Excitation On The O(3p) + Ch4(Ν 3= 1) → Oh + Ch3reaction On An Analytical Potential Energy Surface. Comparison With Experiment

Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study

Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation

Role Of Vibrational And Translational Energy In The Oh + Nh3 Reaction: A Quasi-Classical Trajectory Study

Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation

Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations

Bond And Mode Selectivity In The Oh + Nh2d Reaction: A Quasi-Classical Trajectory Calculation

Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations

Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study

Thermodynamic Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potential And Molecular Dynamics Simulations

Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study

Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction

Isotope Effects On The Dynamics Properties And Reaction Mechanism In The Cl(2p) + Nh3 Reaction: A Qct And Qm Study

Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction

Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision

Ab Initio Based Potential Energy Surface And Kinetics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction

Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision

Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface

Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision

Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface

The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface

Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface

The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface

Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation

The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface

Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation

Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study

Amino Acid Tautomerization Reactions In Aqueous Solution Via Concerted And Assisted Mechanisms Using Free Energy Curves From Md Simulation

Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study

A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction

Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study

A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction

Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction

A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction

Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction

Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems

Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction

Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems

Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics

Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems

Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics

Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)

Qct And Qm Calculations Of The Cl(2p) + Nh3 Reaction: Influence Of The Reactant Well On The Dynamics

Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)

Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions

Erratum: Qct And Qm Calculations Of The Cl( 2p) + Nh 3 Reaction: Influence Of The Reactant Well On The Dynamics (Physical Chemistry Chemical Physics (2012) 14 (4824-4834) Doi: 10.1039/c2cp00008c)

Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions

Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation

Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions

Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation

Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction

Theoretical Study Of The Neutral Hydrolysis Of Methyl Formate Via A Concerted And Stepwise Water-Assisted Mechanism Using Free-Energy Curves And Molecular Dynamics Simulation

Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction

Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method

Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction

Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method

Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering

Classical Versus Quantum Vibrational State Distributions For The Benchmark Polyatomic Reaction Oh + D2: Checking The Validity Of The Qct Method

Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering

Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment

Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering

Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment

Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study

Theoretical Study Of The F + Nh3 And F + Nd3 Reactions: Mechanism And Comparison With Experiment

Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study

Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide

Vibrational Versus Translational Energies In The H + Ccl4 Reaction: A Quasi-Classical Trajectory Study

Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3

Molecular Dynamics Study Of Formamidine Decomposition In Gas And Solution Phases Via Free Energy Curves From Ab Initio Interaction Potentials

Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3

Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2

Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3

Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2

Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions

Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2

Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions

Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes

Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions

Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes

Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods

Reaction-Path Dynamics Calculations Of The Cl + Nh3 Hydrogen Abstraction Reaction: The Role Of The Intermediate Complexes

Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods

The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes

Vibrational Versus Translational Energies In The F + Ch4 Reaction: A Comparison With The F + Ch2d2 Reaction Using Quasi-Classical Trajectory Methods

The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes

The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations

The Method Of Gaussian Weighted Trajectories. V. On The 1gb Procedure For Polyatomic Processes

The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface

Theoretical Study Of The Neutral Hydrolysis Of Hydrogen Isocyanate In Aqueous Solution Via Assisted-Concerted Mechanisms

Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface

Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations

Thermochemistry Data From Kinetics Results: A Test Of Quality Of The Potential Energy Surface

Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations

The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics

Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations

The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics

A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction

The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics

A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction

State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction

A Five-Dimensional Quantum Dynamics Study Of The F (2p) +c H4 Reaction

State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction

Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction

State-To-State Quasi-Classical Trajectory Study Of The F + Ch2d2 Reaction

Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction

State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study

Quasiclassical Trajectory Calculations Analyzing The Role Of Vibrational And Translational Energy In The F+ch2d2 Reaction

State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

State-To-State Dynamics Analysis Of The F + Chd3 Reaction: A Quasiclassical Trajectory Study

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel

Calculation Of Free-Energy Curves For The Study Of Hydrolysis Reactions In Aqueous Solution From Ab Initio Potentials And Molecular Dynamics Simulation

Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel

Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms

Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel

Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms

Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis

Theoretical Rate Constants And Kinetic Isotope Effects In The Reaction Of Methane With H, D, T, And Mu Atoms

Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

Quasi-Classical Trajectory Study Of The Hydrogen Abstraction F + Chd3 Reaction: A State-To-State Dynamics Analysis

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics

Experiencia Piloto De Adaptación Del Primer Curso De La Titulación De Química Al Eees En La Uex

New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics

Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves

New Analytical Potential Energy Surface For The F(2p) + Ch 4 Hydrogen Abstraction Reaction: Kinetics And Dynamics

Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves

Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components

Molecular Simulation Of The Hydration Of Ethene To Ethanol Using Ab Initio Potentials And Free Energy Curves

Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components

Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study

Molecular Dynamics Simulation Of The Reaction Of Hydration Of Formaldehyde Using A Potential Based On Solute-Solvent Interaction Energy Components

Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study

Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction

Potential Energy Surface For Asymmetrically Substituted Reactions Of Type Cwxyz + A. Kinetics Study

Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction

Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics

Reduced Dimensionality Quantum Scattering Calculations On The F + Ch 4 → Fh + Ch3 Reaction

Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics

Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction

Quasi-Classical Trajectory Study Of The F + Cd4 Reaction Dynamics

Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction

Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface

Quasi-Classical Trajectory Calculations Analyzing The Dynamics Of The C-H Stretch Mode Excitation In The H + Chd3 Reaction

Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface

Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation

Computational Chemistry Of Polyatomic Reaction Kinetics And Dynamics: The Quest For An Accurate Ch5 Potential Energy Surface

Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation

Superficies De Energía Potencial Y Reactividad Química

Role Of The C-H Stretch Mode Excitation In The Dynamics Of The Cl + Chd3 Reaction: A Quasi-Classical Trajectory Calculation

Superficies De Energía Potencial Y Reactividad Química

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Superficies De Energía Potencial Y Reactividad Química

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Problemas Y Cuestiones Sobre La Estructura Atómica Y Molecular

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

Proyecto De Máster En Tecnologías De La Industria Agroalimentaria

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction

Molecular Dynamics Simulation Of Acetamide Solvation Using Interaction Energy Components: Application To Structural And Energy Properties

Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction

Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction

A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction

Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction

A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction

Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction

A Quasi-Classical Trajectory Study Of The Product Energy Partition And Rovibrational Distribution For The H + Cd4 Reaction

Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction

Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction

Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction

Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction

Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products

Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction

Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products

Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr

Analytical Potential Energy Surface Describing Abstraction Reactions In Asymmetrically Substituted Polyatomic Systems Of Type Cx3y + A→ Products

Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr

Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution

Absolute And Relative-Rate Kinetics Experiments And Direct Dynamics Computations For The Reaction Of Br Atoms With Ch2clbr

Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System

Theoretical-Experimental Study Of The Solvation Enthalpy Of Acetone In Dilute Aqueous Solution

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Dielectric Properties Of The Acetone-Water System

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy

Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical

Molecular Dynamics Simulation Of Aqueous Solutions Using Interaction Energy Components: Application To The Solvation Gibbs Energy

Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical

On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants

Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical

On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants

Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study

On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants

Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study

Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study

Potential Energy Surface For The Ccl 4+h→ Ccl 3+clh Reaction: Kinetics And Dynamics Study

Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study

Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study

Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study

Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study

Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls

Potential Energy Surface For The F(2p3/2, 2p1/2) + Ch4 Hydrogen Abstraction Reaction. Kinetics And Dynamics Study

Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls

Introducción Al Enlace Químico

Theoretical Enthalpies Of Formation For Atmospheric Hydroxycarbonyls

Introducción Al Enlace Químico

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical

Introducción Al Enlace Químico

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical

An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Ubiquinol Model And Its Free Radical

An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution

New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces

An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution

New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces

Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory

New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces

Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory

Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q

Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory

Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical

Theoretical Study Of The Trapping Of The Ooh Radical By Coenzyme Q

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical

Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego

Theoretical Enthalpies Of Formation And O-H Bond Dissociation Enthalpy Of An Α-Tocopherol Model And Its Free Radical

Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego

Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation

Posibilidades De Reciclado De Las Cenizas Volantes De La Combustión Del Carbón En Forma De Placas Usadas Para La Protección Pasiva Contra El Fuego

Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation

Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method

Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation

Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method

Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes

Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method

Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes

The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study

Thermodynamic And Dielectric Properties Of Aqueous Solutions Using Esie Charges To Describe Small Solutes

The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study

Theoretical Study Of The [Clhcl] Pre-Reactive Complex

The Trapping Of The Oh Radical By Coenzyme Q. A Theoretical And Experimental Study

Theoretical Study Of The [Clhcl] Pre-Reactive Complex

Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics

Theoretical Study Of The [Clhcl] Pre-Reactive Complex

Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics

Theoretical Enthalpy Of Formation Of The Acetonyl Radical

Ab Initio And Variational Transition-State Theory Study Of The Cf3cf2och3 + Oh Reaction Using Integrated Methods: Mechanism And Kinetics

Theoretical Enthalpy Of Formation Of The Acetonyl Radical

Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals

Theoretical Enthalpy Of Formation Of The Acetonyl Radical

Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

Theoretical Enthalpies Of Formation And C-H Bond Dissociation Enthalpies Of N-Bromopropane And Its Free Radicals

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates

The N-H ⋯ O=c Proton Transfer In Aqueous Solution: A Suitable Procedure For Extracting Atomic Charges

Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates

The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions

Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates

The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions

New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects

The Performance Of The Imomo And Imohc Integrated Methods In Predicting Geometry, Frequency And Energy Of Reaction And Activation In Hydrogen Abstraction Reactions

New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects

Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects

New Analytical Potential Energy Surface For The Ch4+h Hydrogen Abstraction Reaction: Thermal Rate Constants And Kinetic Isotope Effects

Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects

Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction

Potential Energy Surface For The Ch3+hbr→ch4+br Hydrogen Abstraction Reaction: Thermal And State-Selected Rate Constants, And Kinetic Isotope Effects

Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction

Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods

Reaction-Path Dynamics Calculations Using Integrated Methods. The Cf3ch3 + Oh Hydrogen Abstraction Reaction

Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods

Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias

Theoretical Enthalpies Of Formation Of Large Compounds Using Integrated Methods

Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias

Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine

Elementos De Termoquímica Teórica: Elaboración Y Aplicaciones De Una Tabla De Energías De Enlace Medias

Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine

Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves

Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine

Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves

Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method

Study Of The N - H··· O=c Proton Transfer Reaction In Aqueous Solution Using Classical Free Energy Curves

Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method

Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction

Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method

Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction

Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions

Variational Transition State Calculations Of The Ch2f2 + Oh Hydrogen Abstraction Reaction

Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions

Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems

Capability Of Leps Surfaces To Describe The Kinetics And Dynamics Of Non-Collinear Reactions

Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems

Superficies De Energía Potencial Y Reactividad Química

Capability Of Lep-Type Surfaces To Describe Noncollinear Reactions. 2. Polyatomic Systems

Superficies De Energía Potencial Y Reactividad Química

Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method

Superficies De Energía Potencial Y Reactividad Química

Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method

Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution

Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method

Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution

Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh

Thermodynamic, Structural, And Dynamic Study Of The N-H ··· O=c Hydrogen Bond Association In Aqueous Solution

Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh

Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3

Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh

Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3

Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects

Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3

Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects

A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water

Analytical Potential Energy Surface For The Ch4 + O(3p) → Ch3 + Oh Reaction. Thermal Rate Constants And Kinetic Isotope Effects

A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water

Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr

A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water

Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr

Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction

Theoretical C-H Bond Dissociation Enthalpies For Ch3ocl And Ch3obr

Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction

Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation

Reaction-Path Dynamics Calculations Of The Neb + O(3p) Hydrogen Abstraction Reaction

Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation

Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties

Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation

Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties

Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds

Md Simulation Of An Infinitely Dilute Aqueous Solution Of Formamide. Study Of Thermodynamic, Structural, Dynamic, And Spectroscopic Properties

Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds

Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects

Theoretical Enthalpies Of Formation Of Rox (R=h, Ch3; X=f, Cl, Br) Compounds

Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects

Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr

Analytical Potential Energy Surface For The Geh4+h→geh3+h2 Reaction: Thermal And Vibrational-State Selected Rate Constants And Kinetic Isotope Effects

Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr

Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br

Theoretical C-H Bond Dissociation Enthalpies For Ch3br And Ch2clbr

Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br

The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects

Complexes And Saddle Point Structures, Vibrational Frequencies And Relative Energies Of Intermediates For Ch2br + Hbr ⇔ Ch3br + Br

The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects

Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)

The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects

Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)

Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction

Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)

Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction

Física Elemental Para Químicos

Reaction-Path And Dual-Level Dynamics Calculations Of The Ch3f + Oh Reaction

Física Elemental Para Químicos

A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water

Física Elemental Para Químicos

A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory

Md Study Of An Infinitely Dilute Aqueous Solution Of Formaldehyde Using Different Ab Initio Potentials

Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory

Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory

Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory

Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory

Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates

Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory

Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates

Importance Of Quantum Effects For C-H Bond Activation Reactions

Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates

Importance Of Quantum Effects For C-H Bond Activation Reactions

Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical

Importance Of Quantum Effects For C-H Bond Activation Reactions

Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical

Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones

Theoretical Enthalpy Of Formation Of The Ch2ch2oh Radical

Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones

Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data

Diagnóstico De La Uex: Sobre Las Nuevas Titulaciones

Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data

Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters

Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data

Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

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

Molecular Dynamics Study Of Infinitely Dilute Aqueous Solutions Of Small Biological Molecules. Calculation Of The Static And Dynamic Properties Of Formaldehyde

Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates

Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path

Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates

Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path

Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces

Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path

Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces

Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects

Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces

Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects

Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride

Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects

Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride

Científicos, Investigaciones Y Opiniones

Theoretical Value Of The Enthalpy Of Formation Of Methyl Fluoride

Científicos, Investigaciones Y Opiniones

Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)

Científicos, Investigaciones Y Opiniones

Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)

Las Múltiples Facetas De Una Constante Universal: H

Estudio Bibliométrico De La Literatura Científica Sobre Actitud Hacia La Ciencia (1965-1995)

Las Múltiples Facetas De Una Constante Universal: H

Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State

Las Múltiples Facetas De Una Constante Universal: H

Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State

Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects

Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State

Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects

Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions

Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects

Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions

Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects

Macroscopic Properties Of The Argon System Using Molecular Dynamics Simulation With Different Ab Initio Energies And Analytic Functions

Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects

Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde

Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects

Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde

Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2

Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde

Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2

Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface

Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2

Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface

La Investigación Desde La Enseñanza Secundaria

Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface

La Investigación Desde La Enseñanza Secundaria

Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution

La Investigación Desde La Enseñanza Secundaria

Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution

Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?

Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution

Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?

Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))

Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?

Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))

Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals

Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))

Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction

Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction

Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction

Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction

Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction

Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction

A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy

Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction

A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy

Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients

A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy

Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients

Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials

Reliability Of The Ab Initio Potentials For Simple Van Der Waals Systems Based On Second Virial And Thermal Diffusion Coefficients

Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Calculations Of The Second Virial Coefficient And Of The Transport Properties Using Bsse-Corrupted Ab Initio Potentials

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

A Preliminary Study Of Monomer Geometry Effects In Theoretical Calculations Of The Interaction Energy For Weak Molecular Complexes

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o

Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction

Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o

New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical

Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o

New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical

New Theoretical Value Of The Enthalpy Of Formation Of The Ooh Radical

New Theoretical Value Of The Enthalpy Of Formation Of The Ch2oh Radical

New Theoretical Value Of The Enthalpy Of Formation Of The Ooh Radical

Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute

New Theoretical Value Of The Enthalpy Of Formation Of The Ooh Radical

Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute

Cavity Boundaries In The Ab Initio Polarizable Continuum Model

Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute

Cavity Boundaries In The Ab Initio Polarizable Continuum Model

Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction

Cavity Boundaries In The Ab Initio Polarizable Continuum Model

Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction

Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation

Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction

Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation

Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals

Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation

Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals

Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation

Ab Initio Study Of The Structures And Thermodynamic Properties Of Some Gem-Disubstituted Propyl Radicals. The Effects Of Ethyl Groups On The Stabilization Energies Of These Disubstituted Radicals

Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation

Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization

Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation

Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization

A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System

Ab Initio Bsse-Eicp Calculations Of Thermodynamic Properties On Linear Hydrogen Fluoride Dimerization

A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System

Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model

A New Synthesis Of 6-Oxopyrimidinium-4-Olates. Theoretical Study Of The Regioselective Cycloaddition Of Arylisocyanates With A 1,3-Thiazolium-4-Olate System

Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model

Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model

Theoretical Chemistry In Solution. Some Results And Perspectives Of The Continuum Methods And In Particular Of The Polarizable Continuum Model

Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model

Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena

Electron Correlation And Solvation Effects. Part 3. Influence Of The Basis Set And The Chemical Composition On The Solvation Energy Components Evaluated With The Quantum Mechanical Polarizable Continuum Model

Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena

Étude Théorique De Réactions De Couplage De Radicaux Libres

Electron Correlation And Solvation Effects. I. Basic Formulation And Preliminary Attempt To Include The Electron Correlation In The Quantum Mechanical Polarizable Continuum Model So As To Study Solvation Phenomena

Étude Théorique De Réactions De Couplage De Radicaux Libres

Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects

Étude Théorique De Réactions De Couplage De Radicaux Libres

Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects

Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique

Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects

Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique

Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes

Computation Of Spectroscopic Properties Of Van Der Waals Systems From Post‐scf Ab Initio Potentials Including The Eicp Alternative Counterpoise Technique

Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes

Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System

Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes

Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System

A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models

Overestimation Of The Coupling Component In The Cp Technique. Application Of The Indirect Counterpoise Correction To The H2ohf Hydrogen‐bonded System

A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models

Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute

A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models

Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute

Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen

Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute

Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen

Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))

Interaction Energy Decomposition And Basis Set Superposition Error Analysis In Hydrogen Abstraction From The Nitroxyl Molecule By Atomic Hydrogen

Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))

Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.

Erratum: Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators : P989) 40, 3(1688-1691))

Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.

Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set

Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.

Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set

The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules

Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set

The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules

A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems

The Nature Of The Scf Basis Set Superposition Error. Application Of The Indirect Counterpoise Method In Polyatomic Van Der Waals Molecules

A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems

Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer

A Proposal For Avoiding Overestimation In The Counterpoise Basis Set Superposition Error. Application To Diatomic Van Der Waals Systems

Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer

Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes

Decomposition Of The Interaction Energy With Counterpoise Corrections To The Basis Set Superposition Error For Dimers In Solution. Method And Application To The Hydrogen Fluoride Dimer

Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes

Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators

Use Of The Semiempirical Mndo Method For The Prediction Of Equilibrium Geometries And Relative Stability Of Exo- And Endo-5-Nitro-2-Norbornenes

Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators

A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents

Analytical Expressions For Vibrational Matrix Elements Of Morse Oscillators

A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents

The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum

A Simple Model For Molecular Vibrations In Solution: Application To Hydrogen Fluoride And Its Dimer In Polar And Non-Polar Solvents

The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum

About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems

The Polarization-Function Counterpoise Method. An Application Of The Diagrammatic Perturbation Theory To The He-H2 Molecule In The Region Of The Van Der Waals Minimum

About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems

Charge Distribution Analysis On Ar-H2 System

About The Overestimation Of The Basis Set Superposition Error On Interaction Energy Calculations For Van Der Waals Systems

Charge Distribution Analysis On Ar-H2 System

Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule

Charge Distribution Analysis On Ar-H2 System

Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule

Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels

Rotational Predissociation Of The Ar-H2 Van Der Waals Molecule

Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels

Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o

Hypervirial Treatment Of Centrifugal Distortion Of 2π Energy Levels

Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o

Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule

Estudio Ab Initio Sobre La Estabilidad Y Propiedades De Los Dimeros: H20-Hno, Hno-H2o Y Hon-H2o

Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule

Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems

Ab Initio Calculations Of Intermolecular Potentials. The Ground State Of The Arh2 Van Der Waals Molecule

Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems

Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups

Basis Set Superposition Effects In Electronic Populations Calculated On Hydrogen Bonded Systems

Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups

Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol

Calculation Of The Absolute Infrared Frequencies And Intensities Of A Diatomic Molecule Or Of Local Diatomic Groups

Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol

Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters

Tratamiento Ab Initio De Algunas Especies Autoasociadas De Metanol

Intmol: Minimization Of Long Range Interactions As A Function Of Intermolecular Angular Parameters

The Oh + Ch3sh Process: Potential Energy Surface And Theoretical Dynamics Study