PUBLICACIÓN

Accelerating qm/mm calculations by using the mean field approximation

ACCEDER A LA PUBLICACIÓN: Scopus Orcid

Galvan I.F., Luz Sanchez M., Munoz- Losa A., Aguilar M.A.

2015 Quantum Modeling of Complex Molecular Systems

CITAS

0

DOI

10.1007/978-3-319-21626-3_5

EID

2-s2.0-85073168715

ISSN

2542-4491

EISSN

2542-4483

ISBN

9783319216256,9783319216263

BIBTEX

@incollection{Mart_n_2015, doi = {10.1007/978-3-319-21626-3_5}, url = {https://doi.org/10.1007%2F978-3-319-21626-3_5}, year = 2015, publisher = {Springer International Publishing}, pages = {135--152}, author = {M. Elena Mart{\'{\i}}n and M. Luz S{\'{a}}nchez and Aurora Mu{\~{n}}oz-Losa and Ignacio Fdez. Galv{\'{a}}n and Manuel A. Aguilar}, title = {Accelerating {QM}/{MM} Calculations by Using the Mean Field Approximation}, booktitle = {Challenges and Advances in Computational Chemistry and Physics}}

AUTORES DE LA UEX

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

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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
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