Notice bibliographique
- Notice
Type(s) de contenu et mode(s) de consultation : Texte noté : électronique
Titre(s) : Handbook of computational chemistry [Texte électronique] / Jerzy Leszczynski (ed.)
Publication : Dordrecht ; New York : Springer, cop. 2012
Description matérielle : 1 ressource dématérialisée
Collection : Springer reference
Note(s) : Includes bibliographical references and index
The role the Handbook of Computational Chemistry is threefold. It is primarily intended
to be used as a guide that navigates the user through the plethora of computational
methods currently in use; it explains their limitations and advantages; and it provides
various examples of their important and varied applications. This reference work is
presented in three volumes. Volume I introduces the different methods used in computational
chemistry. Basic assumptions common to the majority of computational methods based
on molecular, quantum, or statistical mechanics are outlined and special attention
is paid to the limits of their applicability. Volume II portrays the applications
of computational methods to model systems and discusses in detail molecular structures,
the modelling of various properties of molecules and chemical reactions. Both ground
and excited states properties are covered in the gas phase as well as in solution.
This volume also describes Nanomaterials and covers topics such as clusters, periodic,
and nano systems. Special emphasis is placed on the environmental effects of nanostructures.
Volume III is devoted to the important class of Biomolecules. Useful models of biological
systems considered by computational chemists are provided and RNA, DNA and proteins
are discussed in detail. This volume presents examples of calculations of their properties
and interactions and reveals the role of solvents in biologically important reactions
as well as the structure function relationship of various classes of Biomolecules
-- publisher
Autre(s) auteur(s) : Leszczynski, Jerzy (1949-....)
Sujet(s) : Chimie -- Informatique
Indice(s) Dewey :
542.85 (23e éd.) = Chimie - Applications informatiques
Identifiants, prix et caractéristiques : ISBN 9789400707115
Identifiant de la notice : ark:/12148/cb44720832g
Notice n° :
FRBNF44720832
(notice reprise d'un réservoir extérieur)
Table des matières : Volume 1: 1. From quantum theory to computational chemistry: a brief account of development
/ Lucjan Piela ; 2. The position of the clamped nuclei electronic Hamiltonian in quantum
mechanics / Brian Sutcliffe, R. Guy Woolley ; 3. Remarks on wave function theory
and methods / Dariusz Kędziera, Anna Kaczmarek-Kędziera ; 4. Directions for use
of density functional theory: a short instruction manual for chemists / Heiko Jacobsen,
Luigi Cavallo ; 5. Introduction to response theory / Thomas Bondo Pedersen ; 6.
Intermolecular interactions / Alston J. Misquitta ; 7. Molecular dynamics simulation:
from "ab initio" to "coarse grained" / Chris Lorenz, Nikos L. Doltsinis ; 8. Statistical
mechanics of force-induced transitions of biopolymers / Sanjay Kumar ; 9. Molecular
mechanics: methods and applications / Valeri Poltev ; 10. Molecular structure and
vibrational spectra / Jon Baker ; 11. Molecular electric, magnetic, and optical properties
/ Michał Jaszuński, Antoni
