Overview
- Provides comprehensive review of the current computational chemistry software
- Introduces modularity as a tool for designing new computational chemistry software
- Gives overview of emerging computational approaches
Part of the book series: Topics in Current Chemistry Collections (TCCC)
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Table of contents (8 chapters)
Keywords
About this book
Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Editors and Affiliations
About the editors
Cheol Ho Choi received his PhD in 1998 with a thesis in Computational Physical Chemistry at the Georgetown University, USA. After that he has been a postdoctoral fellow with Mark Gordon at the Iowa State University, USA. After returning to South Korea in 2001, he was appointed assistant professor and ultimately become full professor at the Kyungpook National University, South Korea. His research interests focus on the development of computational methodologies for modeling ground and excited electronic state properties and their application to modeling the non-adiabatic dynamics.
Massimo Olivucci received his PhD in 1989 with a Thesis in Theoretical Organic Chemistry at the University of Bologna, Italy, supervised by Fernando Bernardi. In the same year, he moved to the UK to carry out postdoctoral research with Michael A. Robb at King’s College London. After returning to Italy in 1992, he started his independent academic career at the University of Bologna, ultimately becoming full professor of Organic Chemistry at the University of Siena in 2001. In 2006 he was also appointed Research Professor at the Centre for Photochemical Sciences, Bowling Green State University, Ohio, where he is in charge of the Laboratory for Computational Photochemistry and Photobiology. In 2015 he was appointed USIAS Fellow at the University of Strasbourg, France. In 2019-2020 he received the Doctoris Honoris Causa at the Aix-Marseille Université, France. His interests span both methodological and applicative aspects of computational photochemistry and photobiology; two research fields that he contributed to shape.
Bibliographic Information
Book Title: New Horizons in Computational Chemistry Software
Editors: Michael Filatov, Cheol H. Choi, Massimo Olivucci
Series Title: Topics in Current Chemistry Collections
DOI: https://doi.org/10.1007/978-3-031-07658-9
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2022
Hardcover ISBN: 978-3-031-07657-2Published: 29 June 2022
Softcover ISBN: 978-3-031-07660-2Published: 30 June 2023
eBook ISBN: 978-3-031-07658-9Published: 28 June 2022
Series ISSN: 2367-4067
Series E-ISSN: 2367-4075
Edition Number: 1
Number of Pages: VIII, 316
Number of Illustrations: 1 b/w illustrations, 63 illustrations in colour
Topics: Computer Applications in Chemistry, Theoretical and Computational Chemistry, Machine Learning, Materials Science, general