PUBLICACIÓN

QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Garcia-Prieto F.F., Munoz-Losa A., Fdez. Galvan I., Sanchez M.L., Aguilar M.A., Martin M.E.

2017 Journal of Chemical Theory and Computation

Computer Science Applications (Q1), Physical and Theoretical Chemistry (Q1)

JCR: 5.399

SJR: 2.497

CITAS

8

DOI

10.1021/acs.jctc.6b01069

EID

2-s2.0-85012925039

ISSN

1549-9618

EISSN

1549-9626

BIBTEX

@article{Garc_a_Prieto_2017, doi = {10.1021/acs.jctc.6b01069}, url = {https://doi.org/10.1021%2Facs.jctc.6b01069}, year = 2017, month = {jan}, publisher = {American Chemical Society ({ACS})}, volume = {13}, number = {2}, pages = {737--748}, author = {Francisco F. Garc{\'{\i}}a-Prieto and Aurora Mu{\~{n}}oz-Losa and Ignacio Fdez. Galv{\'{a}}n and M. Luz S{\'{a}}nchez and Manuel A. Aguilar and M. Elena Mart{\'{\i}}n}, title = {{QM}/{MM} Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore}, journal = {Journal of Chemical Theory and Computation} }

AUTORES DE LA UEX

Manuel Ángel Aguilar Espinosa
María Elena Martín Navarro
Aurora Muñoz Losa
María Luz Sánchez Mendoza

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
University Students’ Introduction To Science Communication
Emotions And Self-Efficacy Toward Simple Machines Learning Through A Stem Practice
University Students’ Introduction To Science Communication
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
University Students’ Introduction To Science Communication
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?
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
How Did The Egyptians Transport The Stone Blocks Of The Pyramids?
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
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Conocimiento Didáctico Del Contenido Sobre La Densidad Con Maestros En Formación: Un Estudio Inicial
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
Análisis De La Evolución De La Idea De Sostenibilidad En Futuros Maestros
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
Can Lecturers Help Students Develop Public Speaking Skills? Reflexions From Experience
The Optical Properties Of Adenine Cation In Different Oligonucleotides: A Pcm/td-Dft Study
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
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Excited-States Of A Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, And Vibrational Sampling Effects
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
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
Excited State Pathways Leading To Formation Of Adenine Dimers
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
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
A State-Specific Pcm-Dft Method To Include Dynamic Solvent Effects In The Calculation Of Ionization Energies: Application To Dna Bases
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
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Correlated Ab Initio Molecular Dynamics Simulations Of The Acetone-Carbon Dioxide Complex: Implications For Solubility In Supercritical Co2
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
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Energy Flow In The Cryptophyte Pe545 Antenna Is Directed By Bilin Pigment Conformation
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
On The Absorption Properties Of The Excited States Of Dmabn
Photosynthetic Light-Harvesting Is Tuned By The Heterogeneous Polarizable Environment Of The Protein
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
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Which Strategy For Molecular Probe Design? An Answer From The Integration Of Spectroscopy And Qm Modeling
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
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Fretting About Fret: Failure Of The Ideal Dipole Approximation
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
Beyond The Continuum Approach
Solvent Effects On Radiative And Non-Radiative Excited State Decays
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
An Asep/md Study Of Liquid Chloroform
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
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
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
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
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Theoretical Study Of The 1,3-Hydrogen Shift Of Triazene In Water
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
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
Ensemble-Averaged Variational Transition State Theory With Optimized Multidimensional Tunneling For Enzyme Kinetics And Other Condensed-Phase Reactions
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)
Separation Of The Electric Polarization Into Fast And Slow Components: A Comparison Of Two Partition Schemes
Erratum: Quantum Mechanical Tunneling In Methylamine Dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) Pii: S0009261401009216)
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
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Quantum Mechanical Tunneling In Methylamine Dehydrogenase
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
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Quantum Dynamics Of Hydride Transfer In Enzyme Catalysis
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
Thermochemistry, Solvation, And Dynamics
Multi-Coefficient Gaussian-3 Method For Calculating Potential Energy Surfaces
Thermochemistry, Solvation, And Dynamics
Optimized Parameters For Scaling Correlation Energy
Thermochemistry, Solvation, And Dynamics
Optimized Parameters For Scaling Correlation Energy
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
Optimized Parameters For Scaling Correlation Energy
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
Study Of Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Data
A Mean Field Approach That Combines Quantum Mechanics And Molecular Dynamics Simulation: The Water Molecule In Liquid Water
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
Münchnone-Alkene Cycloadditions: Deviations From The Fmo Theory. Theoretical Studies In The Search Of The Transition State
Specific And Bulk Solvent Nonadditive Contributions To The In-Solution Binding Energy Of Ammonium-Water Clusters
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
Nonequilibrium Solvation: The Mutual Influence Of Solute And Solvent Dynamics
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
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
Recursion Relations For Matrix Element Calculation Of Hydrogenlike Atoms.
Solvent Effects On Optical Emission And Absorption Spectra: Theoretical Calculation Of The 1(N, Π*) Transition Of Formaldehyde In Solution
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
Hydmatel: A Code To Calculate Matrix Elements For Hydrogen-Like Atoms
A Theoretical Study Of Hydrogen-Bonded Complexes In Solution: Bsse And Decomposition Of Interaction Energy
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