New Horizons in Computational Chemistry Software

Language: English

Published by Springer, Palgrave Macmillan Jun 2022, 2022

3031076575 / 9783031076572

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This item is printed on demand - Print on Demand Titel. Neuware -This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 324 pp. Englisch. …

Seller Inventory # 9783031076572

Title
New Horizons in Computational Chemistry Software
Author
Michael Filatov
Publisher
Springer, Palgrave Macmillan Jun 2022
Publication year
2022
Condition
Neu
Binding
Buch
Language
English
ISBN 10
3031076575
ISBN 13
9783031076572
Item weight
653 grams
Dimensions
241x160x24 mm

buchversandmimpf2000

Emtmannsberg, BAYE, Germany

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