Quantum Chemistry In The Age Of Machine Learning
DOWNLOAD
Download Quantum Chemistry In The Age Of Machine Learning PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Quantum Chemistry In The Age Of Machine Learning book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Quantum Chemistry In The Age Of Machine Learning
DOWNLOAD
Author : Pavlo O. Dral
language : en
Publisher: Elsevier
Release Date : 2022-09-16
Quantum Chemistry In The Age Of Machine Learning written by Pavlo O. Dral and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-16 with Science categories.
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry
Chemical Physics And Quantum Chemistry
DOWNLOAD
Author :
language : en
Publisher: Academic Press
Release Date : 2020-09-18
Chemical Physics And Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-18 with Science categories.
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry
New Horizons In Computational Chemistry Software
DOWNLOAD
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.
Chemical Modelling
DOWNLOAD
Author : Hilke Bahmann
language : en
Publisher: Royal Society of Chemistry
Release Date : 2022-12-19
Chemical Modelling written by Hilke Bahmann 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 2022-12-19 with Science categories.
Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.
Machine Learning In Chemistry
DOWNLOAD
Author : Hugh M. Cartwright
language : en
Publisher: Royal Society of Chemistry
Release Date : 2020-07-15
Machine Learning In Chemistry written by Hugh M. Cartwright 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 2020-07-15 with Science categories.
Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.
Exploring Chemical Concepts Through Theory And Computation
DOWNLOAD
Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2024-10-21
Exploring Chemical Concepts Through Theory And Computation written by Shubin Liu 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 2024-10-21 with Science categories.
Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.
Computational Science And Its Applications Iccsa 2021
DOWNLOAD
Author : Osvaldo Gervasi
language : en
Publisher: Springer Nature
Release Date : 2021-09-11
Computational Science And Its Applications Iccsa 2021 written by Osvaldo Gervasi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-11 with Computers categories.
The ten-volume set LNCS 12949 – 12958 constitutes the proceedings of the 21st International Conference on Computational Science and Its Applications, ICCSA 2021, which was held in Cagliari, Italy, during September 13 – 16, 2021. The event was organized in a hybrid mode due to the Covid-19 pandemic.The 466 full and 18 short papers presented in these books were carefully reviewed and selected from 1588 submissions. Part X of the set includes the proceedings of the following workshops: International Workshop on Smart and Sustainable Island Communities (SSIC 2021); International Workshop on Science, Technologies and Policies to Innovate Spatial Planning (STP4P 2021); International Workshop on Sustainable Urban Energy Systems (SUREN-SYS 2021); International Workshop on Ports of the future - smartness and sustainability (SmartPorts 2021); International Workshop on Smart Tourism (SmartTourism 2021); International Workshop on Space Syntax for Cities in Theory and Practice (Syntax_City 2021); International Workshop on Theoretical and Computational Chemistryand its Applications (TCCMA 2021); International Workshop on Urban Form Studies (UForm 2021); International Workshop on Urban Space Accessibility and Safety (USAS2021); International Workshop on Virtual and Augmented Reality and Ap-plcations (VRA 2021); International Workshop on Advanced and Computational Methods for Earth Science applications (WACM4ES 2021).
Applications And Principles Of Quantum Computing
DOWNLOAD
Author : Khang, Alex
language : en
Publisher: IGI Global
Release Date : 2024-01-31
Applications And Principles Of Quantum Computing written by Khang, Alex and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-31 with Science categories.
In a world driven by technology and data, classical computing faces limitations in tackling complex challenges like climate modeling and financial risk assessment. These barriers impede our aspirations to revolutionize industries and solve intricate real-world problems. To bridge this gap, we must embrace quantum computing. Edited by Alex Khang PH, Principles and Applications of Quantum Computing is a transformative solution to this challenge. It delves into the interdisciplinary realms of computer science, physics, and mathematics, unveiling the incredible potential of quantum computing, which outperforms supercomputers by 158 million times. This technology, rooted in quantum mechanics, offers solutions to global problems and opens new frontiers in AI, cybersecurity, finance, drug development, and more. By engaging with this book, you become a pioneer in the quantum revolution, contributing to reshaping the limits of what's achievable in our digital age.
Python For Chemists
DOWNLOAD
Author : Kiyoto Aramis Tanemura
language : en
Publisher: American Chemical Society
Release Date : 2022-08-24
Python For Chemists written by Kiyoto Aramis Tanemura and has been published by American Chemical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-08-24 with Science categories.
Programming in Python empowers chemists to apply their domain knowledge to scales unreachable by manual effort. Learning Python is easy, but contextualizing chemical problems in Python is not always obvious. Readers of this primer develop the skill to identify problems in their research for which code may automate operations and scale a large volume of data or calculation. In addition, the authors shorten the time from “learning” to “using” Python through meaningful problem sets in Chapter One.
Conceptual Density Functional Theory
DOWNLOAD
Author : Shubin Liu
language : en
Publisher: John Wiley & Sons
Release Date : 2022-04-13
Conceptual Density Functional Theory written by Shubin Liu 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 2022-04-13 with Science categories.
Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.