Computational chemistry methods applications (82 résultats)

Soft cover. Etat : New. ISBN:9788184898842,Territorial restriction maybe printed on the book. This is an Int'l edition, ISBN and cover may differ from US edition, Contents same as US edition.

Etat : New. Brand New. Soft Cover International Edition. Different ISBN and Cover Image. Priced lower than the standard editions which is usually intended to make them more affordable for students abroad. The core content of the book is generally the same as the standard edition. The country selling restrictions may be printed on the book but is no problem for the self-use. This Item maybe shipped from US or any other country as we have multiple locations worldwide.…

Etat : New.

Etat : New. Brand New. Soft Cover International Edition. Different ISBN and Cover Image. Priced lower than the standard editions which is usually intended to make them more affordable for students abroad. The core content of the book is generally the same as the standard edition. The country selling restrictions may be printed on the book but is no problem for the self-use. This Item maybe shipped from US or any other country as we have multiple locations worldwide.…

N.A. Etat : New. ISBN:9788184898842.

N.A. Etat : New. ISBN:9788131267776,Territorial restriction maybe printed on the book. This is an Int'l edition, ISBN and cover may differ from US edition, Contents same as US edition.

Etat : New. Brand New! Fast Delivery This is an International Edition and ship within 24-48 hours. Deliver by FedEx and Dhl, & Aramex, UPS, & USPS and we do accept APO and PO BOX Addresses. Order can be delivered worldwide within 6-10 days and we do have flat rate for up to 2LB. Extra shipping charges will be requested if the Book weight is more than 5 LB. This Item May be shipped from India, United states & United Kingdom. Depending on your location and availability.…

Etat : Brand New. New. US edition. Expediting shipping for all USA and Europe orders excluding PO Box. Excellent Customer Service.

Etat : New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

Etat : New. In English.

Etat : New.

Etat : Sehr gut. Zustand: Sehr gut | Sprache: Englisch | Produktart: Bücher | This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.…

Etat : New.

Etat : New.

Etat : New.

Etat : New.

Etat : New.

Etat : As New. Unread book in perfect condition.

Etat : New. In English.

Etat : New. In English.

Etat : New. In English.

Etat : New.

Etat : new.

Etat : New. In English.

Etat : New.

Etat : As New. Unread book in perfect condition.

Taschenbuch. Etat : Neu. Practical Aspects of Computational Chemistry | Methods, Concepts and Applications | Jerzy Leszczynski (u. a.) | Taschenbuch | xvii | Englisch | 2014 | Springer | EAN 9789400786486 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Taschenbuch. Etat : Neu. Computational Materials Chemistry | Methods and Applications | M. S. Gordon (u. a.) | Taschenbuch | ix | Englisch | 2010 | Springer Netherlands | EAN 9789048164974 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. …

Taschenbuch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - 'Practical Aspects of Computational Chemistry' presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields.The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.…

Taschenbuch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other 'layering' methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.…