New Horizons in Computational Chemistry Software is popular PDF and ePub book, written by Michael Filatov in 2022-07-30, it is a fantastic choice for those who relish reading online the Science genre. Let's immerse ourselves in this engaging Science book by exploring the summary and details provided below. Remember, New Horizons in Computational Chemistry Software can be Read Online from any device for your convenience.
New Horizons in Computational Chemistry Software Book PDF Summary
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. 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.
Detail Book of New Horizons in Computational Chemistry Software PDF
- Author : Michael Filatov
- Release : 30 July 2022
- Publisher : Springer Nature
- ISBN : 9783031076589
- Genre : Science
- Total Page : 316 pages
- Language : English
- PDF File Size : 15,9 Mb
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