New Horizons In Computational Chemistry Software

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New Horizons In Computational Chemistry Software

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Author : Michael Filatov
language : en
Publisher: Springer Nature
Release Date : 2022-06-28

New Horizons In Computational Chemistry Software written by Michael Filatov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-28 with Science categories.

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.

New Horizons Of Computational Science

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Author : Toshikazu Ebisuzaki
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

New Horizons Of Computational Science written by Toshikazu Ebisuzaki and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

Proceedings of the International Symposium on Supercomputing held in Tokyo, Japan, September 1-3, 1997

Modern Techniques In Computational Chemistry Motecc 91

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Author : E. Clementi
language : en
Publisher: Springer Science & Business Media
Release Date : 1991-07-31

Modern Techniques In Computational Chemistry Motecc 91 written by E. Clementi and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-07-31 with Science categories.

Computational Chemistry

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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 1999

Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with Science categories.

A presentation of developments in the methodologies and applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, and quantum-chemical modelling ofthe interaction of solute and solvent.

Chemistry Basics Understanding Elements And Compounds

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Author : Cybellium
language : en
Publisher: Cybellium Ltd
Release Date : 2024-10-26

Chemistry Basics Understanding Elements And Compounds written by Cybellium and has been published by Cybellium Ltd this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-10-26 with Science categories.

Designed for professionals, students, and enthusiasts alike, our comprehensive books empower you to stay ahead in a rapidly evolving digital world. * Expert Insights: Our books provide deep, actionable insights that bridge the gap between theory and practical application. * Up-to-Date Content: Stay current with the latest advancements, trends, and best practices in IT, Al, Cybersecurity, Business, Economics and Science. Each guide is regularly updated to reflect the newest developments and challenges. * Comprehensive Coverage: Whether you're a beginner or an advanced learner, Cybellium books cover a wide range of topics, from foundational principles to specialized knowledge, tailored to your level of expertise. Become part of a global network of learners and professionals who trust Cybellium to guide their educational journey. www.cybellium.com

The Journal Of Chemical Physics

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Author :
language : en
Publisher:
Release Date : 1995

The Journal Of Chemical Physics written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Chemistry categories.

Effects Of Electric Fields On Structure And Reactivity

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Author : Sason Shaik
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-03-05

Effects Of Electric Fields On Structure And Reactivity written by Sason Shaik and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-05 with Science categories.

Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.

Reviews In Computational Chemistry Volume 15

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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22

Reviews In Computational Chemistry Volume 15 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society

Reviews In Computational Chemistry Volume 17

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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08

Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.

Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exascale Scientific Applications

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Author : Tjerk P. Straatsma
language : en
Publisher: CRC Press
Release Date : 2017-11-13

Exascale Scientific Applications written by Tjerk P. Straatsma and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-13 with Computers categories.

From the Foreword: "The authors of the chapters in this book are the pioneers who will explore the exascale frontier. The path forward will not be easy... These authors, along with their colleagues who will produce these powerful computer systems will, with dedication and determination, overcome the scalability problem, discover the new algorithms needed to achieve exascale performance for the broad range of applications that they represent, and create the new tools needed to support the development of scalable and portable science and engineering applications. Although the focus is on exascale computers, the benefits will permeate all of science and engineering because the technologies developed for the exascale computers of tomorrow will also power the petascale servers and terascale workstations of tomorrow. These affordable computing capabilities will empower scientists and engineers everywhere." — Thom H. Dunning, Jr., Pacific Northwest National Laboratory and University of Washington, Seattle, Washington, USA "This comprehensive summary of applications targeting Exascale at the three DoE labs is a must read." — Rio Yokota, Tokyo Institute of Technology, Tokyo, Japan "Numerical simulation is now a need in many fields of science, technology, and industry. The complexity of the simulated systems coupled with the massive use of data makes HPC essential to move towards predictive simulations. Advances in computer architecture have so far permitted scientific advances, but at the cost of continually adapting algorithms and applications. The next technological breakthroughs force us to rethink the applications by taking energy consumption into account. These profound modifications require not only anticipation and sharing but also a paradigm shift in application design to ensure the sustainability of developments by guaranteeing a certain independence of the applications to the profound modifications of the architectures: it is the passage from optimal performance to the portability of performance. It is the challenge of this book to demonstrate by example the approach that one can adopt for the development of applications offering performance portability in spite of the profound changes of the computing architectures." — Christophe Calvin, CEA, Fundamental Research Division, Saclay, France "Three editors, one from each of the High Performance Computer Centers at Lawrence Berkeley, Argonne, and Oak Ridge National Laboratories, have compiled a very useful set of chapters aimed at describing software developments for the next generation exa-scale computers. Such a book is needed for scientists and engineers to see where the field is going and how they will be able to exploit such architectures for their own work. The book will also benefit students as it provides insights into how to develop software for such computer architectures. Overall, this book fills an important need in showing how to design and implement algorithms for exa-scale architectures which are heterogeneous and have unique memory systems. The book discusses issues with developing user codes for these architectures and how to address these issues including actual coding examples.’ — Dr. David A. Dixon, Robert Ramsay Chair, The University of Alabama, Tuscaloosa, Alabama, USA