search-white-svg
location-svg
Meine Position
i
Ein Tipp vom Eldar Team
Je mehr Sie bestellen, desto grösser Ihr Rabatt
From Quantum Mechanics to Force Fields
Buch
Buch
Fachbuch
2016

From Quantum Mechanics to Force Fields

A Topical Collection from Theoretical Chemistry Accounts

ISBN
EAN
978-3-662-51175-6
9783662511756
Artikel-Nr.
RDPRDNK
Bestpreis-Garantie
Kostenloser Versand
Rabatt
-22.2
%
CHF 154.00
CHF
119.84
Anzahl
1
Maximale
Lieferzeit
33
Arbeitstage
Freitag
30.09.2022
speech-bubble-svg Beschreibung
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.
feather-svg
Stichwörter
arrow-right-thin-svg
speech-bubble-svg Zielgruppe
Research
Inhaltsverzeichnis
arrow-right-thin-svg
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.- Towards accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas phase energetics to hydration free energies.- Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine.- Automation of AMOEBA polarizable force field parameterization for small molecules.- Including many-body effects in models for ionic liquids.- Polarization effects in protein-ligand calculations extend farther than the actual induction energy.- Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force matching method.- Density-functional expansion methods: Grand challenges.
feather-svg
Autoren/Autorinnen
arrow-right-thin-svg
Herausgegeben von
Herausgegeben von
Publikation
Deutschland
23.08.2016
speech-bubble-svg
Sprache
Englisch
book-svg Format
Buch (Softcover)
204 Seiten
credit-card-svg Zahlungsarten
payment-einzahlungsschein payment-twint payment-mastercard payment-visa payment-american-express payment-post-finance payment-e-post-finance payment-apple-pay payment-google-pay samsung-pay
Bestellen Sie einfach auf Rechnung oder bezahlen Sie bequem und gebührenfrei mit Twint, Kreditkarte, PostFinance, Apple, Google oder Samsung Pay.
package-svg Versand
Kostenlos: Schweiz & Liechtenstein
Für Deutschland oder Frankreich werden die Versandgebühren im Warenkorb berechnet.
Rückgabe
30 Tage Rückgaberecht
Sie können das Buch innerhalb von 30 Wochentagen ohne Angabe von Gründen zurücksenden.
Weitere Hinweise finden Sie in unseren AGB unter D.1.
subcategories-svg
Passende Themen
collection-svg

# Mehr aus der Kollektion:
Highlights in Theoretical Chemistry

Kollektion abonnieren
Immer die neuste Publikation erhalten
oder
Buch einzeln bestellen
1
Buch
From Quantum Mechanics to Force Fields
A Topical Collection from Theoretical Chemistry Accounts
2013
Rabatt
-11.7
%
CHF 192.00
CHF
169.47
Mehr Infos
Zurück
Zum Start
eldar-store-white-svg
S
SPIEGEL Bestseller