From Quantum Mechanics to Force Fields

A Topical Collection from Theoretical Chemistry Accounts

AvJean-Philip Piquemal,Kenneth D. Jordan

Häftad, Engelska, 2016

Del i serien Highlights in Theoretical Chemistry

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Beskrivning

The authors of this volume illustrate recent trends in the design and application of accurate force fields. Expert authors discuss the optimization and parametrization of new models, put in perspectives the actual importance of the polarization energy, as well as review or propose new models explicitly for incorporating polarization.

Produktinformation

Utgivningsdatum:2016-08-23
Mått:210 x 279 x 12 mm
Vikt:530 g
Format:Häftad
Språk:Engelska
Serie:Highlights in Theoretical Chemistry
Antal sidor:204
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783662511756

Utforska kategorier

Fysikalisk kemi inom Naturvetenskap och teknik
Fysik inom Naturvetenskap och teknik

Innehållsförteckning

From the Contents: CL&P: A generic and systematic force field for ionic liquids modeling.- Optimization of the Explicit Polarization (X-Pol) Potential using a Hybrid Density Functional.- A coarse-grained model for Î²-D-glucose based on force matching.- A Distributed Point Polarizable Force Field for Carbon Dioxide.- The polarizing forces of water.- How Polarization Damping Affects Ion Solvation Dynamics.- Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method with effective potentials.- Recent Applications and Developments of Charge Equilibration Force Fields for Modeling Dynamical Charges in Classical Molecular Dynamics Simulations.