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From Quantum Mechanics to Force Fields: A Topical Collection from Theoretical Chemistry Accounts de Jean-Philip Piquemal

From Quantum Mechanics to Force Fields: A Topical Collection from Theoretical Chemistry Accounts: Highlights in Theoretical Chemistry, cartea 3

Editat de Jean-Philip Piquemal, Kenneth D. Jordan
en Limba Engleză Hardback – 11 feb 2013
The authors of this volume illustrate recent trends in the design and application of accurate force fields. 15 papers reflect the present questions including the strategies for (i) the inclusion of the polarization energy and (ii) an optimal parametrization of models. They highlight the directions to follow as new exciting fields of application emerge. 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. They also present models that are applied to difficult systems or challenging fields of application.
Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
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Specificații

ISBN-13: 9783642344497
ISBN-10: 3642344496
Pagini: 180
Ilustrații: VI, 204 p.
Dimensiuni: 210 x 279 x 20 mm
Greutate: 0.7 kg
Ediția:2013
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Highlights in Theoretical Chemistry

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

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 β-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.

Textul de pe ultima copertă

The authors of this volume illustrate recent trends in the design and application of accurate force fields. 15 papers reflect the present questions including the strategies for (i) the inclusion of the polarization energy and (ii) an optimal parametrization of models. They highlight the directions to follow as new exciting fields of application emerge. 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. They also present models that are applied to difficult systems or challenging fields of application.
Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume is of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.