Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields
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Published By Springer Berlin Heidelberg

9783642344497, 9783642344503

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From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_1 ◽

2012 ◽

pp. 1-2

Author(s):

Jean-Philip Piquemal ◽

Kenneth D. Jordan

Keyword(s):

Quantum Mechanics ◽

Complex Systems ◽

Force Fields ◽

Classical Simulation ◽

New Methodologies

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Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_10 ◽

2012 ◽

pp. 115-128

Author(s):

Aude Marjolin ◽

Christophe Gourlaouen ◽

Carine Clavaguéra ◽

Pengyu Y. Ren ◽

Johnny C. Wu ◽

...

Keyword(s):

Gas Phase ◽

Force Fields ◽

Solvation Dynamics ◽

Free Energies ◽

Polarizable Force Fields

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Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_3 ◽

2012 ◽

pp. 19-33

Author(s):

Jaebeom Han ◽

Donald G. Truhlar ◽

Jiali Gao

Keyword(s):

Density Functional ◽

Hybrid Density Functional

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The polarizing forces of water

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_6 ◽

2012 ◽

pp. 69-78

Author(s):

Revati Kumar ◽

Thomas Keyes

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Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_8 ◽

2012 ◽

pp. 91-105

Author(s):

Brad A. Bauer ◽

Sandeep Patel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Force Fields ◽

Charge Equilibration ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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A coarse-grained model for β-D-glucose based on force matching

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_14 ◽

2012 ◽

pp. 161-175

Author(s):

Sergiy Markutsya ◽

Yana A. Kholod ◽

Ajitha Devarajan ◽

Theresa L. Windus ◽

Mark S. Gordon ◽

...

Keyword(s):

Coarse Grained ◽

Force Matching ◽

Coarse Grained Model

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A distributed point polarizable force field for carbon dioxide

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_9 ◽

2012 ◽

pp. 107-114

Author(s):

Fang-Fang Wang ◽

Revati Kumar ◽

Kenneth D. Jordan

Keyword(s):

Carbon Dioxide ◽

Force Field ◽

Polarizable Force Field

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Polarization effects in protein–ligand calculations extend farther than the actual induction energy

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_7 ◽

2012 ◽

pp. 79-90

Author(s):

Pär Söderhjelm

Keyword(s):

Polarization Effects ◽

Induction Energy

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Automation of AMOEBA polarizable force field parameterization for small molecules

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_11 ◽

2012 ◽

pp. 129-139

Author(s):

Johnny C. Wu ◽

Gaurav Chattree ◽

Pengyu Ren

Keyword(s):

Force Field ◽

Small Molecules ◽

Polarizable Force Field ◽

Force Field Parameterization

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Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields ◽

10.1007/978-3-642-34450-3_4 ◽

2012 ◽

pp. 35-49

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Effective Potentials ◽

Fragment Molecular Orbital ◽

Dynamics Simulations

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Highlights in Theoretical Chemistry - From Quantum Mechanics to Force FieldsLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Springer Berlin Heidelberg

From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies

Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

The polarizing forces of water

Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations

A coarse-grained model for β-D-glucose based on force matching

A distributed point polarizable force field for carbon dioxide

Polarization effects in protein–ligand calculations extend farther than the actual induction energy

Automation of AMOEBA polarizable force field parameterization for small molecules

Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

Highlights in Theoretical Chemistry - From Quantum Mechanics to Force Fields
Latest Publications