PUBLICACIÓN

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

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

2013 THEORETICAL CHEMISTRY ACCOUNTS

Physical and Theoretical Chemistry (Q2)

JCR: 2.143

SJR: 0.792

CITAS

12

DOI

10.1007/s00214-013-1390-4

EID

2-s2.0-84891397632

ISSN

1432-881X

BIBTEX

@article { aguilar2013,title = {Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions},journal = {Theoretical Chemistry Accounts},year = {2013},volume = {132},number = {10},pages = {1-11},author = {Barata-Morgado, R. and Sánchez, M.L. and Galván, I.F. and Corchado, J.C. and Martín, M.E. and Muñoz-Losa, A. and Aguilar, M.A.}}

AUTORES DE LA UEX

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

OTRAS PUBLICACIONES DE INTERÉS

Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Impact Of Interactive Science Workshops Participation On Primary School Children's Emotions And Attitudes Towards Science
Integrating School Gardens Into Teacher Education: Enhancing Future Educators’ Knowledge And Confidence Through Practical Training
Impact Of Interactive Science Workshops Participation On Primary School Children's Emotions And Attitudes Towards Science
Integrating School Gardens Into Teacher Education: Enhancing Future Educators’ Knowledge And Confidence Through Practical Training
Enhancing Sustainability: Exploring The Knowledge, Actions, And Willingness Of Pre-Service Primary School Teachers
Integrating School Gardens Into Teacher Education: Enhancing Future Educators’ Knowledge And Confidence Through Practical Training
Enhancing Sustainability: Exploring The Knowledge, Actions, And Willingness Of Pre-Service Primary School Teachers
Exploring The Local Vegetation: Botanical Inquiry Trail, An Interactive Journey Of Learning
Enhancing Sustainability: Exploring The Knowledge, Actions, And Willingness Of Pre-Service Primary School Teachers
Exploring The Local Vegetation: Botanical Inquiry Trail, An Interactive Journey Of Learning
Science And Plant Interest In Outdoor Learning: Evaluating Prospective Teachers’ Experiences With A Botanical Inquiry Trail
Exploring The Local Vegetation: Botanical Inquiry Trail, An Interactive Journey Of Learning
Science And Plant Interest In Outdoor Learning: Evaluating Prospective Teachers’ Experiences With A Botanical Inquiry Trail
Bridging Generations: How Primary School Students And Primary School Prospective Teachers View Animals
Science And Plant Interest In Outdoor Learning: Evaluating Prospective Teachers’ Experiences With A Botanical Inquiry Trail
Bridging Generations: How Primary School Students And Primary School Prospective Teachers View Animals
The Food Chain Game: An Active Strategy For Understanding The Dynamics Of Ecosystems
Bridging Generations: How Primary School Students And Primary School Prospective Teachers View Animals
The Food Chain Game: An Active Strategy For Understanding The Dynamics Of Ecosystems
Emotions And Self-Efficacy Toward Simple Machines Learning Through A Stem Practice
The Food Chain Game: An Active Strategy For Understanding The Dynamics Of Ecosystems
Emotions And Self-Efficacy Toward Simple Machines Learning Through A Stem Practice
Role Of The Vibrational And Translational Energies In The Cn(V)+c2h6(Ν1, Ν2, Ν5 And Ν9) Reactions. A Theoretical Qct Study
Emotions And Self-Efficacy Toward Simple Machines Learning Through A Stem Practice
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
Norcaradiene-Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case
Potlib 2023: New Version Of A Potential Energy Surface Library For Chemical Systems
Norcaradiene-Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case
University Students’ Introduction To Science Communication
Norcaradiene-Cycloheptatriene Equilibrium: A Heavy-Atom Quantum Tunneling Case
University Students’ Introduction To Science Communication
Polyrate 2023: A Computer Program For The Calculation Of Chemical Reaction Rates For Polyatomics. New Version Announcement
University Students’ Introduction To Science Communication
Polyrate 2023: A Computer Program For The Calculation Of Chemical Reaction Rates For Polyatomics. New Version Announcement
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Polyrate 2023: A Computer Program For The Calculation Of Chemical Reaction Rates For Polyatomics. New Version Announcement
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
How Did The Egyptians Transport The Stone Blocks Of The Pyramids?
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
How Did The Egyptians Transport The Stone Blocks Of The Pyramids?
A Sequential Acid-Base Mechanism In The Interstellar Medium: The Emergence Of Cis-Formic Acid In Dark Molecular Clouds
How Did The Egyptians Transport The Stone Blocks Of The Pyramids?
A Sequential Acid-Base Mechanism In The Interstellar Medium: The Emergence Of Cis-Formic Acid In Dark Molecular Clouds
Current Status Of The X + C2h6 [X ≡ H, F(2p), Cl(2p), O(3p), Oh] Hydrogen Abstraction Reactions: A Theoretical Review
A Sequential Acid-Base Mechanism In The Interstellar Medium: The Emergence Of Cis-Formic Acid In Dark Molecular Clouds
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
The Trans/cis Ratio Of Formic (Hcooh) And Thioformic (Hc(O)sh) Acids In The Interstellar Medium
Full-Dimensional Potential Energy Surface For The H + Ch3oh Reaction. Theoretical Kinetics And Dynamics Study
The Trans/cis Ratio Of Formic (Hcooh) And Thioformic (Hc(O)sh) Acids In The Interstellar Medium
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
The Trans/cis Ratio Of Formic (Hcooh) And Thioformic (Hc(O)sh) Acids In The Interstellar Medium
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Pedagogical Content Knowledge With Primary Pre-Service Teacher On Density: Validation Of A Questionnaire
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Pedagogical Content Knowledge With Primary Pre-Service Teacher On Density: Validation Of A Questionnaire
Conocimiento Didáctico Del Contenido Sobre La Densidad Con Maestros En Formación: Un Estudio Inicial
Pedagogical Content Knowledge With Primary Pre-Service Teacher On Density: Validation Of A Questionnaire
Conocimiento Didáctico Del Contenido Sobre La Densidad Con Maestros En Formación: Un Estudio Inicial
Quasi-Classical Trajectory Study Of The Cn + Nh3 Reaction Based On A Global Potential Energy Surface
Conocimiento Didáctico Del Contenido Sobre La Densidad Con Maestros En Formación: Un Estudio Inicial
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)
The Origin Of The E/z Isomer Ratio Of Imines In The Interstellar Medium
Theoretical Kinetics Study Of The F(2p) + Nh3hydrogen Abstraction Reaction (J. Phys. Chem. A (2014) 118:3 (554-560) Doi: 10.1021/jp4118453)
The Origin Of The E/z Isomer Ratio Of Imines In The Interstellar Medium
Theoretical Study Of The O(3p) + C2h6reaction Based On A New: Ab Initio -Based Global Potential Energy Surface
The Origin Of The E/z Isomer Ratio Of Imines In The Interstellar Medium
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
Atravesando Paredes: La Magia De La Materia Según La Mecánica Cuántica
Rethinking The Description Of Water Product In Polyatomic Oh/od + Xh (X ≡ D, Br, Nh2 And Geh3) Reactions: Theory/experimental Comparison
Atravesando Paredes: La Magia De La Materia Según La Mecánica Cuántica
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Atravesando Paredes: La Magia De La Materia Según La Mecánica Cuántica
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
State-To-State Dynamics Of The Cl(2p) + C2h6(Ν 5, Ν 1 = 0, 1) → Hcl(V′, J′) + C2h5 Hydrogen Abstraction Reactions
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
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
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
The Hydrogen Abstraction Reaction H + C2h6 → H2(: V, J) + C2h5. Part I. A Full-Dimensional Analytical Potential Energy Surface Based On Ab Initio Calculations
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
The Optical Properties Of Adenine Cation In Different Oligonucleotides: A Pcm/td-Dft Study
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
The Optical Properties Of Adenine Cation In Different Oligonucleotides: A Pcm/td-Dft Study
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
The Optical Properties Of Adenine Cation In Different Oligonucleotides: A Pcm/td-Dft Study
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
F(2p) + C2h6 → Hf + C2h5 Kinetics Study Based On A New Analytical Potential Energy Surface
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
Ii Public Speaking Seminar: Analysis Of Results
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
Ii Public Speaking Seminar: Analysis Of Results
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Ii Public Speaking Seminar: Analysis Of Results
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Excited-States Of A Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, And Vibrational Sampling Effects
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Excited-States Of A Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, And Vibrational Sampling Effects
Theoretical Study Of The Pair-Correlated F + Chd3(V = 0,ν1 = 1) Reaction: Effect Of Ch Stretching Vibrational Excitation
Excited-States Of A Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, And Vibrational Sampling Effects
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
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Qct Dynamics Study Of Oh/od + Geh4 Reactions. The Problem Of Water Bending Excitation
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Uv-Induced Adenine Radicals Induced In Dna A-Tracts: Spectral And Dynamical Characterization
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Uv-Induced Adenine Radicals Induced In Dna A-Tracts: Spectral And Dynamical Characterization
Excited State Pathways Leading To Formation Of Adenine Dimers
Uv-Induced Adenine Radicals Induced In Dna A-Tracts: Spectral And Dynamical Characterization
Excited State Pathways Leading To Formation Of Adenine Dimers
Rate Constant Calculations Of The Geh4 + Oh/od → Geh3 + H2o/hod Reactions Using An: Ab Initio Based Full-Dimensional Potential Energy Surface
Excited State Pathways Leading To Formation Of Adenine Dimers
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
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
Product Translational And Vibrational Distributions For The Oh/od + Ch4/cd4 Reactions From Quasiclassical Trajectory Calculations. Comparison With Experiment
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
A State-Specific Pcm-Dft Method To Include Dynamic Solvent Effects In The Calculation Of Ionization Energies: Application To Dna Bases
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
A State-Specific Pcm-Dft Method To Include Dynamic Solvent Effects In The Calculation Of Ionization Energies: Application To Dna Bases
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
A State-Specific Pcm-Dft Method To Include Dynamic Solvent Effects In The Calculation Of Ionization Energies: Application To Dna Bases
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
On The Energy-Dependence Of The Excitation Functions Of The H+ch4 And H+cd4 Reactions
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Final State-Resolved Mode Specificity In Hx + Oh → X + H2o (X = F And Cl) Reactions: A Quasi-Classical Trajectory Study
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Qct Dynamics Study Of The Reaction Of Hydroxyl Radical And Methane Using A New Ab Initio Fitted Full-Dimensional Analytical Potential Energy Surface
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Quasi-Classical Trajectory Study Of The Water Vibrational Distribution For The Polyatomic Oh/od + Nh3 Reactions: Comparison With Experiment
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Correlated Ab Initio Molecular Dynamics Simulations Of The Acetone-Carbon Dioxide Complex: Implications For Solubility In Supercritical Co2
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Correlated Ab Initio Molecular Dynamics Simulations Of The Acetone-Carbon Dioxide Complex: Implications For Solubility In Supercritical Co2
Theoretical Kinetics Study Of The O(3p) + Ch4/cd 4 Hydrogen Abstraction Reaction: The Role Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling
Correlated Ab Initio Molecular Dynamics Simulations Of The Acetone-Carbon Dioxide Complex: Implications For Solubility In Supercritical Co2
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
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Kinetics Study Of The F(2p) + Nh3 Hydrogen Abstraction Reaction
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Energy Flow In The Cryptophyte Pe545 Antenna Is Directed By Bilin Pigment Conformation
Theoretical Study Of The Preferential Solvation Effect On The Solvatochromic Shifts Of Para-Nitroaniline
Energy Flow In The Cryptophyte Pe545 Antenna Is Directed By Bilin Pigment Conformation
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Energy Flow In The Cryptophyte Pe545 Antenna Is Directed By Bilin Pigment Conformation
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
Co2 Vibrational State Distributions From Quasi-Classical Trajectory Studies Of The Ho + Co → H + Co2 Reaction And H + Co2 Inelastic Collision
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Dynamics Study Of The Oh + Nh3 Hydrogen Abstraction Reaction Using Qct Calculations Based On An Analytical Potential Energy Surface
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
The Abstraction Reaction Of H And C-H Stretch Excited Chd3: A Qct Study On An Ab Initio Based Potential Energy Surface
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Analytical Potential Energy Surface For The Reaction With Intermediate Complexes Nh 3 + Cl → Nh 2 + Hcl: Application To The Kinetics Study
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
A Detailed Product Distribution Analysis Of Some Potential Energy Surfaces Describing The Oh+co→h+co 2 Reaction
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Quasi-Classical Trajectory Study Of The Role Of Vibrational And Translational Energy In The Cl( 2p) + Nh 3 Reaction
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Constructing Potential Energy Surfaces For Polyatomic Systems: Recent Progress And New Problems
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Using Molecular Dynamics And Quantum Mechanics Calculations To Model Fluorescence Observables
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Using Molecular Dynamics And Quantum Mechanics Calculations To Model Fluorescence Observables
Photosynthetic Light-Harvesting Is Tuned By The Heterogeneous Polarizable Environment Of The Protein
Using Molecular Dynamics And Quantum Mechanics Calculations To Model Fluorescence Observables
Photosynthetic Light-Harvesting Is Tuned By The Heterogeneous Polarizable Environment Of The Protein
Kinetics And Dynamics Study Of The H + Ccl4 → Hcl(V′, J′) + Ccl3 Reaction
Photosynthetic Light-Harvesting Is Tuned By The Heterogeneous Polarizable Environment Of The Protein
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
On The Absorption Properties Of The Excited States Of Dmabn
Kinetics And Dynamics Of The Nh3 H → Nh2 H 2 Reaction Using Transition State Methods, Quasi-Classical Trajectories, And Quantum-Mechanical Scattering
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
What Is Solvatochromism?
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
What Is Solvatochromism?
A Subsystem Tddft Approach For Solvent Screening Effects On Excitation Energy Transfer Couplings
What Is Solvatochromism?
A Subsystem Tddft Approach For Solvent Screening Effects On Excitation Energy Transfer Couplings
Quantum Mechanical Approach To Solvent Effects On The Optical Properties Of Metal Nanoparticles And Their Efficiency As Excitation Energy Transfer Acceptors
A Subsystem Tddft Approach For Solvent Screening Effects On Excitation Energy Transfer Couplings
Quantum Mechanical Approach To Solvent Effects On The Optical Properties Of Metal Nanoparticles And Their Efficiency As Excitation Energy Transfer Acceptors
Which Strategy For Molecular Probe Design? An Answer From The Integration Of Spectroscopy And Qm Modeling
Quantum Mechanical Approach To Solvent Effects On The Optical Properties Of Metal Nanoparticles And Their Efficiency As Excitation Energy Transfer Acceptors
Which Strategy For Molecular Probe Design? An Answer From The Integration Of Spectroscopy And Qm Modeling
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Which Strategy For Molecular Probe Design? An Answer From The Integration Of Spectroscopy And Qm Modeling
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Quasi-Classical Trajectory Calculations Of The Hydrogen Abstraction Reaction H + Nh3
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
Classical Description In A Quantum Spirit Of The Prototype Four-Atom Reaction Oh + D2
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Analytical Potential Energy Surface And Kinetics Of The Nh3 + H -Nh2 + H2 Hydrogen Abstraction And The Ammonia Inversion Reactions
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
The Hydrogen Abstraction Reaction H+ Ch4. I. New Analytical Potential Energy Surface Based On Fitting To Ab Initio Calculations
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Electronic Energy Transfer In Condensed Phase Studied By A Polarizable Qm/mm Model
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Electronic Energy Transfer In Condensed Phase Studied By A Polarizable Qm/mm Model
Fretting About Fret: Failure Of The Ideal Dipole Approximation
Electronic Energy Transfer In Condensed Phase Studied By A Polarizable Qm/mm Model
Fretting About Fret: Failure Of The Ideal Dipole Approximation
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
Fretting About Fret: Failure Of The Ideal Dipole Approximation
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Product Vibrational Distributions In Polyatomic Species Based On Quasiclassical Trajectory Calculations
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
The Hydrogen Abstraction Reaction H+ Ch4. Ii. Theoretical Investigation Of The Kinetics And Dynamics
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Quantum Mechanical Methods Applied To Excitation Energy Transfer: A Comparative Analysis On Excitation Energies And Electronic Couplings
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Quantum Mechanical Methods Applied To Excitation Energy Transfer: A Comparative Analysis On Excitation Energies And Electronic Couplings
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Quantum Mechanical Methods Applied To Excitation Energy Transfer: A Comparative Analysis On Excitation Energies And Electronic Couplings
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Solvent Effects On Radiative And Non-Radiative Excited State Decays
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Beyond The Continuum Approach
Quasi-Classical Trajectory Calculations In Asymmetrically Substituted Polyatomic Systems Of The Type A + Cx3y → Products: The H + Ch3cl Hydrogen Abstraction Reaction Channel
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
Seven Dimensional Quantum Dynamics Study Of The H2 +n H2 →h+n H3 Reaction
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
An Asep/md Study Of Liquid Chloroform
Seven-Dimensional Quantum Dynamics Study Of The H+nh3 → H2+nh2 Reaction
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Importance Of Anharmonicity, Recrossing Effects, And Quantum Mechanical Tunneling In Transition State Theory With Semiclassical Tunneling. A Test Case: The H2 + Ci Hydrogen Abstraction Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Product Angular Distribution For The H + Cd4 → Hd + Cd 3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Reactivity And Dynamics Of Asymmetric Stretch Mode Excitations Of Methane In The H + Ch 4 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasi-Classical Trajectory Calculations Analyzing The Role Of Bending Mode Excitations Of Methane In The Cl + Ch4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Potential Energy Surface, Kinetics, And Dynamics Study Of The Cl+c H 4 →hcl+c H3 Reaction
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Quasiclassical Trajectory Calculations Comparing The Reactivity And Dynamics Of Symmetric And Asymmetric Stretch And The Role Of The Bending Mode Excitations Of Methane In The Cl+ch4 Reaction
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Theoretical Study Of The Antioxidant Activity Of Vitamin E: Reactions Of Α-Tocopherol With The Hydroperoxy Radical
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
On The Accuracy Of An Analytical Potential Energy Surface For The Ch 4 + Cl Reaction And The Quasi-Classical Trajectory Calculations For Thermal Rate Constants
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Trapping Of The Oh Radical By Α-Tocopherol: A Theoretical Study
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Theoretical Study Of The Relative Stability Of Rotational Conformers Of Α And Β-D-Glucopyranose In Gas Phase And Aqueous Solution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
New Hybrid Method For Reactive Systems From Integrating Molecular Orbital Or Molecular Mechanics Methods With Analytical Potential Energy Surfaces
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Mechanism And Kinetics Of The N-Propyl Bromide And Oh Reaction Using Integrated Ab Initio Methods And Variational Transition-State Theory
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
Erratum: Potlib 2001: A Potential Energy Surface Library For Chemical Systems (Computer Physics Communications (2002) 144 (169-187))
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
The Incorporation Of Quantum Effects In Enzyme Kinetics Modeling
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
Interpolated Algorithm For Large-Curvature Tunneling Calculations Of Transmission Coefficients For Variational Transition State Theory Calculations Of Reaction Rates
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
Potlib 2001: A Potential Energy Surface Library For Chemical Systems
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Canonical Variational Theory For Enzyme Kinetics With The Protein Mean Force And Multidimensional Quantum Mechanical Tunneling Dynamics. Theory And Application To Liver Alcohol Dehydrogenase
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
Test Of Variational Transition State Theory With Multidimensional Tunneling Contributions Against An Accurate Full-Dimensional Rate Constant Calculation For A Six-Atom System
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Molecular Mechanics For Chemical Reactions: A Standard Strategy For Using Multiconfiguration Molecular Mechanics For Variational Transition State Theory With Optimized Multidimensional Tunneling
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Rail: Reaction-Path And Variational Rate Constants Using The Integrated Molecular Orbital With Harmonic Cap Method
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
Potential Energy Surface For A Seven-Atom Reaction. Thermal Rate Constants And Kinetic Isotope Effects For Ch4+oh
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
Multiconfiguration Molecular Mechanics Algorithm For Potential Energy Surfaces Of Chemical Reactions
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Potential Energy Surface, Thermal, And State-Selected Rate Coefficients, And Kinetic Isotope Effects For Cl+ch4→hcl+ch3
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Infinite Basis Limits In Electronic Structure Theory
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
Infinite Basis Limits In Electronic Structure Theory
Multi-Coefficient Correlation Method For Quantum Chemistry
Infinite Basis Limits In Electronic Structure Theory
Multi-Coefficient Correlation Method For Quantum Chemistry
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Multi-Coefficient Correlation Method For Quantum Chemistry
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
The Gaussian-2 Method With Proper Dissociation, Improved Accuracy, And Less Cost
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Variational Transition-State Theory With Optimized Orientation Of The Dividing Surface And Semiclassical Tunneling Calculations For Deuterium And Muonium Kinetic Isotope Effects In The Free Radical Association Reaction H + C2h4 → C2h5
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Quantum Mechanical Dynamical Effects In An Enzyme-Catalyzed Proton Transfer Reaction
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Thermochemistry, Solvation, And Dynamics
Mapped Interpolation Scheme For Single-Point Energy Corrections In Reaction Rate Calculations And A Critical Evaluation Of Dual-Level Reaction Path Dynamics Methods
Thermochemistry, Solvation, And Dynamics
Optimized Parameters For Scaling Correlation Energy
Thermochemistry, Solvation, And Dynamics
Optimized Parameters For Scaling Correlation Energy
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
Optimized Parameters For Scaling Correlation Energy
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
The Calculation Of Kinetic Isotope Effects Based On A Single Reaction Path
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
The Sih4+h→sih3+h2 Reaction: Potential Energy Surface, Rate Constants, And Kinetic Isotope Effects
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Explanation Of Deuterium And Muonium Kinetic Isotope Effects For Hydrogen Atom Addition To An Olefin [9]
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Interpolated Variational Transition-State Theory By Mapping
Dual-Level Direct Dynamics Calculations Of The Reaction Rates For A Jahn-Teller Reaction: Hydrogen Abstraction From Ch4 Or Cd4 By O(3p)
Interpolated Variational Transition-State Theory By Mapping
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Interpolated Variational Transition-State Theory By Mapping
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
Integrated Molecular Orbital Method With Harmonic Cap For Molecular Forces And Its Application To Geometry Optimization And The Calculation Of Vibrational Frequencies
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Dual-Level Methods For Electronic Structure Calculations Of Potential Energy Functions That Use Quantum Mechanics As The Lower Level
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Understanding The Activation Energy Trends For The C2h4+oh→c2h4oh Reaction By Using Canonical Variational Transition State Theory
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
Analytical Surface For The Reaction With No Saddle-Point Nh3 + F → Nh2 + Fh. Application Of Variational Transition State Theory
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Molecular Modeling Of Combustion Kinetics. The Abstraction Of Primary And Secondary Hydrogens By Hydroxyl Radical
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Importance Of Quantum Effects For C-H Bond Activation Reactions
Analytical Potential Energy Surface For The Nh3+h↔nh2+h2 Reaction: Application Of Variational Transition-State Theory And Analysis Of The Equilibrium Constants And Kinetic Isotope Effects Using Curvilinear And Rectilinear Coordinates
Importance Of Quantum Effects For C-H Bond Activation Reactions
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Importance Of Quantum Effects For C-H Bond Activation Reactions
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Recalibration Of Two Earlier Potential Energy Surfaces For The Ch4 + H → Ch3 + H2 Reaction. Application Of Variational Transition-State Theory And Analysis Of The Kinetic Isotope Effects Using Rectilinear And Curvilinear Coordinates
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Theoretical Study Of The Ch4+f→ch3fh Reaction. I. Ab Initio Reaction Path
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Theoretical Study Of The Ch4+f→ch3+fh Reaction. Ii. Semiempirical Surfaces
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Analytical Potential Energy Surface For The Ch4+cl→ch3+cih Reaction: Application Of The Variational Transition State Theory And Analysis Of The Kinetic Isotope Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Solvent Effects On The Potential Energy Surface Of The 1:1 Complex Of Water And Formamide: Application Of The Polarizable Continuum Model To The Study Of Nonadditive Effects
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Theoretical Values Of The Enthalpies Of Formation Of The Nhx (X = 1,2,3) Compounds. Importance Of The Core-Correlation Effects
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Theoretical Approach To The Thermochemistry And Barrier Heights Of The First Steps Of The Radical And Anionic Polymerization Of Ethene And Formaldehyde
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
Dual-Level Reaction-Path Dynamics (The Iii Approach To Vtst With Semiclassical Tunneling). Application To Oh + Nh3 → H2o + Nh2
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Reliability Of The Single-Point Calculation Technique At Characteristic Points Of The Potential Energy Surface
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Transition State Theory And Eckart's Tunnelling Factor: A Good Approximation For The Calculation Of Bimolecular Rate Constants?
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Erratum: Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o (Journal Of Physical Chemistry (1993) 97, (9130))
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Theoretical Values Of The Enthalpies Of Formation Of The Sh And Hso Radicals
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Theoretical Rate Constants: On The Error Cancellation Using Conventional Transition-State Theory And Wigner's Tunnelling Correction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Variational Transition-State Theory Calculation Using The Direct Dynamics Method: Nh3+h→nh2+h2 Reaction
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
Analysis Of Certain Factors In The Direct Dynamics Method: Variational Rate Constant Of The Nh3+oh→nh2+h2o Reaction
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
Ab Initio Evaluation Of The Barrier Height. Theoretical Rate Constant Of The Nh3 + H → Nh2 + H2 Reaction
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Theoretical Study Of Intermediate Complexes And The Saddle Point For Nh3 + Oh → Nh2 + H2o
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Chemical Reactions In Solution: Modelling Of The Delay Of Solvent Synchronism (Dielectric Friction) Along The Reaction Path Of An Sn2 Reaction
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Solute-Solvent Interactions. Part 5. An Extended Polarizable Continuum Model Including Electrostatic And Dispersion Terms And Electronic Correlation In The Solute
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Cavity Boundaries In The Ab Initio Polarizable Continuum Model
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Polarizable Continuum Model Calculations Including Electron Correlation In The Ab Initio Wavefunction
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Nonequilibrium Solvation: An Ab Initio Quantum-Mechanical Method In The Continuum Cavity Model Approximation
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Recursion Relations For Matrix Elements And Franck-Condon Factors Of Rotating Morse Oscillators
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Matrix-Element Calculations For Hydrogenlike Atoms
Morsmatel: A Rapid And Efficient Code To Calculate Vibration-Rotational Matrix Elements For R-Dependent Operators Of Two Morse Oscillators
Matrix-Element Calculations For Hydrogenlike Atoms
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Matrix-Element Calculations For Hydrogenlike Atoms
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Correlation And Solvation Effects. Iv. A Systematic Analysis Of The Influence Of Cavity Size And Shape On Solvation Properties In The Polarizable Continuum Model With Electron Correlation
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
Electron Correlation And Solvation Effects. Ii. The Description Of The Vibrational Properties Of A Water Molecule In A Dielectric Given By The Application Of The Polarizable Continuum Model With Inclusion Of Correlation Effects
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Applications Of The Basic Polarizable Continuum Model. A Study Of The Vibrational Properties Of Diatomic Solutes
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
A Computation Procedure For The Dispersion Component Of The Interaction Energy In Continuum Solute-Solvent Models
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. A Simple Procedure For Constructing The Solvent Cavity For Retaining A Molecular Solute
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Construction Of Theoretical Potentials In Van Der Waals Systems. An Alternative To The Polarization-Function Counterpoise Method.
Solute-Solvent Interactions. Adaptation Of The Cavity Size As A Function Of The Basis Set
Impact Of Interactive Science Workshops Participation On Primary School Children's Emotions And Attitudes Towards Science
WEB ACCESIBLE