Overview
- Masters level textbook including basic concepts and examples involved in higher complexity multi-scale simulations
- Features simple test cases and problems to facilitate the learning process
- Provides an understanding of chemical processes at the microscopic level
- Offers a rigorous description of the microscopic dynamics of reactive processes
Part of the book series: Theoretical Chemistry and Computational Modelling (TCCM)
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Table of contents (5 chapters)
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Front Matter
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Back Matter
Keywords
- Theoretical Chemistry and Computational Modelling
- European Chemistry Thematic Network Association
- European Education, Audiovisual and Culture Agency
- Molecular modelling of reactions
- Potential energy surface reactions
- modelling reaction dynamics
- semi-classical reactive probabality
- quantum computing chemical reactions
- introduction to molecular modelling
- modelling kinetics
- modelling chemical reactions
About this book
Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
Authors and Affiliations
About the authors
Antonio Laganà is Professor of Inorganic Chemistry at the University of Perugia. After his (Theoretical and Computational) Chemistry degree he has been postdoc at the University of Manchester (1977-78) and Visiting Researcher at several Laboratories and Universities (ECSEC, Caltech, Cambridge, Los Alamos, Salamanca, Bristol, CERN, EPCC, Vitoria, FORTH, Barcelona, CNUCE). He has been Director of two NATO workshops and has organized several International Schools and Conferences (among which Molec, Molecular Beams, Gas Kinetics, Stereodynamics, Computational Chemistry, Parallel computing, International Conference on Computational Science and its Applications) His research work has developed in the fields of electronic structure, molecular scattering, dynamics and kinetics, parallel and distributed scientific algorithms, high performance and high throughput computations with particular emphasis to distributed research and education community environments and tools. He has published morethan 400 papers and authored 10 books.
Prof. Laganà chairs the Computational Chemistry Division of EUCHEMS, the Virtual Research Community CMMST (Chemistry, Molecular & Materials Sciences and Technologies) of EGI.eu and the Virtual Education Community Standing Committee of ECTN. He has chaired in the past the ECTN Association (2007-2009), the COST Chemistry technical committee (2003-07), the Chemistry Department of the Perugia University (2002-13), the Computer Centre of the University of Perugia (1996-2001) and the Italian Interdivisional group of Computational Chemistry.
Prof. Greg Parker is the George Lynn Cross Research Professor at the Homer L. Dodge Department of Physics and Astronomy in the university of Oklahoma. He obtained his B.S and PhD from Brigham Young University, USA. Prof. Parker is the recipient of the following awards: the George Lynn Cross Research Professorship and the Regents' Award for Superior Research & Creative Activity.
Bibliographic Information
Book Title: Chemical Reactions
Book Subtitle: Basic Theory and Computing
Authors: Antonio Laganà, Gregory A. Parker
Series Title: Theoretical Chemistry and Computational Modelling
DOI: https://doi.org/10.1007/978-3-319-62356-6
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing AG, part of Springer Nature 2018
Hardcover ISBN: 978-3-319-62355-9Published: 29 January 2018
Softcover ISBN: 978-3-319-87299-5Published: 04 June 2019
eBook ISBN: 978-3-319-62356-6Published: 17 January 2018
Series ISSN: 2214-4714
Series E-ISSN: 2214-4722
Edition Number: 1
Number of Pages: XVI, 208
Number of Illustrations: 18 b/w illustrations, 43 illustrations in colour
Topics: Theoretical and Computational Chemistry, Physical Chemistry, Inorganic Chemistry