From Quantum Mechanics to Force Fields

A Topical Collection from Theoretical Chemistry Accounts
2013
ISBN: 978-3-642-34449-7
Verlag: Springer

Buch, Englisch, Band 3, 204 Seiten, HC runder Rücken kaschiert, Format (B × H): 215 mm x 285 mm, Gewicht: 7086 g

Reihe: Highlights in Theoretical Chemistry

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.

Zielgruppe

Research

Autoren/Hrsg.

Jordan, Kenneth D.

Piquemal, Jean-Philip

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Physik Quantenphysik

Inhaltsverzeichnis

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.