Conical Intersections Theory Computation And Experiment

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Conical Intersections

Author : Wolfgang Domcke
Publisher : World Scientific
ISBN 13 : 9814313459
Total Pages : 769 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Conical Intersections by : Wolfgang Domcke

Download or read book Conical Intersections written by Wolfgang Domcke and published by World Scientific. This book was released on 2011 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pt. I. Fundamental aspects and electronic structure. 1. Conical intersections in organic photochemistry / M.A. Robb. 2. Efficient excited-state deactivation in organic chromophores and biologically relevant molecules: role of electron and proton transfer processes / A.L. Sobolewski and W. Domcke. 3. Three-state conical intersections / S. Matsika. 4. Spin-orbit vibronic coupling in Jahn-Teller systems / L.V. Poluyanov and W. Domcke. 5. Symmetry analysis of geometric-phase effects in quantum dynamics / S.C. Althorpe -- pt. II. Dynamics at conical intersections. 6. Conical intersections in electron photodetachment spectroscopy: theory and applications / M.S. Schuurman and D.R. Yarkony. 7. Multistate vibronic dynamics and multiple conical intersections / S. Faraji, S. Gomez-Carrasco and H. Koppel. 8. Conical intersections coupled to an environment / I. Burghardt [und weitere]. 9. Ab initio multiple spawning: first principles dynamics around conical intersections / S. Yang and T.J. Martinez. 10. Non-Born-Oppenheimer molecular dynamics for conical intersections, avoided crossings, and weak interactions / A.W. Jasper and D.G. Truhlar. 11. Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules / M. Barbatti, R. Shepard and H. Lischka. 12. Nonadiabatic trajectory calculations with ab initio and semiempirical methods / E. Fabiano [und weitere]. 13. Multistate nonadiabatic dynamics "on the fly" in complex systems and its control by laser fields / R. Mitric, J. Petersen and V. Bonacic-Koutecky. 14. Laser control of ultrafast dynamics at conical intersections / Y. Ohtsuki and W. Domcke -- pt. III. Experimental detection of dynamics at conical intersections. 15. Exploring nuclear motion through conical intersections in the UV photodissociation of azoles, phenols and related systems / T.A.A. Oliver [und weitere]. 16. Interrogation of nonadiabatic molecular dynamics via time-resolved photoelectron spectroscopy / M.S. Schuurman and A. Stolow. 17. Pump-probe spectroscopy of ultrafast vibronic dynamics in organic chromophores / N.K. Schwalb [und weitere]. 18. Femtosecond pump-probe polarization spectroscopy of vibronic dynamics at conical intersections and funnels / W.K. Peters, E.R. Smith and D.M. Jonas

Conical Intersections: Theory, Computation And Experiment

Author : Michael S Schuurman
Publisher : World Scientific
ISBN 13 : 9814397938
Total Pages : 769 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Conical Intersections: Theory, Computation And Experiment by : Michael S Schuurman

Download or read book Conical Intersections: Theory, Computation And Experiment written by Michael S Schuurman and published by World Scientific. This book was released on 2011-11-04 with total page 769 pages. Available in PDF, EPUB and Kindle. Book excerpt: The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.

Density-Functional Methods for Excited States

Author : Nicolas Ferré
Publisher : Springer
ISBN 13 : 3319220810
Total Pages : 487 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Density-Functional Methods for Excited States by : Nicolas Ferré

Download or read book Density-Functional Methods for Excited States written by Nicolas Ferré and published by Springer. This book was released on 2015-08-26 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Handbook of Molecular Plasmonics

Author : Fabio Della Sala
Publisher : CRC Press
ISBN 13 : 9814303208
Total Pages : 500 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Handbook of Molecular Plasmonics by : Fabio Della Sala

Download or read book Handbook of Molecular Plasmonics written by Fabio Della Sala and published by CRC Press. This book was released on 2013-08-13 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: While several reviews and books on surface nanophotonics and fluorescence spectroscopy are available, an updated focus on molecular plasmonics, including both theoretical methods and experimental aspects, is still lacking. This handbook is a comprehensive overview on the physics of the plasmon–emitter interaction, ranging from electromagnetism to quantum mechanics, from metal-enhanced fluorescence to surface-enhanced Raman scattering, from optical microscopy to synthesis of metal nanoparticles, filling the gap in the literature of this merging field. It allows experimentalists to have a solid theoretical reference at a different level of accuracy, and theoreticians to find new stimuli for novel computational methods and emerging applications.

Molecular Quantum Dynamics

Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Applications of Quantum Dynamics in Chemistry

Author : Fabien Gatti
Publisher : Springer
ISBN 13 : 331953923X
Total Pages : 437 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Applications of Quantum Dynamics in Chemistry by : Fabien Gatti

Download or read book Applications of Quantum Dynamics in Chemistry written by Fabien Gatti and published by Springer. This book was released on 2017-09-05 with total page 437 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

Handbook of Aggregation-Induced Emission, Volume 1

Author : Youhong Tang
Publisher : John Wiley & Sons
ISBN 13 : 1119642914
Total Pages : 644 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Handbook of Aggregation-Induced Emission, Volume 1 by : Youhong Tang

Download or read book Handbook of Aggregation-Induced Emission, Volume 1 written by Youhong Tang and published by John Wiley & Sons. This book was released on 2022-04-04 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of the ultimate reference on the science and applications of aggregation-induced emission The Handbook of Aggregation-Induced Emission explores foundational and advanced topics in aggregation-induced emission, as well as cutting-edge developments in the field, celebrating twenty years of progress and achievement in this important and interdisciplinary field. The three volumes combine to offer readers a comprehensive and insightful interpretation accessible to both new and experienced researchers working on aggregation-induced emission. In this first volume of three, the editors survey the subject of aggregation-induced emission with a focus on the fundamentals of various branches of the discipline, such as crystallization-induced emission, room temperature phosphorescence, aggregation-induced delayed fluorescence, and more. This book covers the new properties of materials endowed by molecular aggregates. It also includes: A thorough introduction to the mechanistic understanding of the importance of molecular motion to aggregation-induced emission An exploration of the aggregation-induced emission mechanism at the molecular level Practical discussions of aggregation-induced emission from the restriction of double bond rotation at the excited state, and clusterization-triggered emission Perfect for academic researchers working on aggregation-induced emission, this set of volumes is also ideal for professionals and students in the fields of photophysics, photochemistry, materials science, optoelectronic materials, synthetic organic chemistry, macromolecular chemistry, polymer science, and biological sciences.

Advances In Multi-photon Processes And Spectroscopy, Vol 21

Author : Yuichi Fujimura
Publisher : World Scientific
ISBN 13 : 9814518352
Total Pages : 257 pages
Book Rating : 4.8/5 (145 download)

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Book Synopsis Advances In Multi-photon Processes And Spectroscopy, Vol 21 by : Yuichi Fujimura

Download or read book Advances In Multi-photon Processes And Spectroscopy, Vol 21 written by Yuichi Fujimura and published by World Scientific. This book was released on 2013-12-12 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents recent progress and perspectives in multi-photon processes and spectroscopy of atoms, ions, molecules and solids. The subjects in the series cover the experimental and theoretical investigations in the interdisciplinary research fields of natural science including chemistry, physics, bioscience and material science.This volume is the latest volume in a series that is a pioneer in compiling review articles of nonlinear interactions of photons and matter. It has made an essential contribution to the development and promotion of the related research fields. In view of the rapid growth in multi-photon processes and multi-photon spectroscopy, care has been taken to ensure that the review articles contained in the series are readable not only by active researchers but also those who are not yet experts but intend to enter the field.

Time-Dependent Density Functional Theory

Author : Chaoyuan Zhu
Publisher : CRC Press
ISBN 13 : 1000647072
Total Pages : 520 pages
Book Rating : 4.0/5 (6 download)

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Book Synopsis Time-Dependent Density Functional Theory by : Chaoyuan Zhu

Download or read book Time-Dependent Density Functional Theory written by Chaoyuan Zhu and published by CRC Press. This book was released on 2022-12-29 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems. This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

Molecular Interactions

Author : David A. Micha
Publisher : John Wiley & Sons
ISBN 13 : 0470290749
Total Pages : 400 pages
Book Rating : 4.4/5 (72 download)

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Book Synopsis Molecular Interactions by : David A. Micha

Download or read book Molecular Interactions written by David A. Micha and published by John Wiley & Sons. This book was released on 2020-01-02 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: A modern, comprehensive text and reference describing intermolecular forces, this book begins with coverage of the concepts and methods for simpler systems, then moves on to more advanced subjects for complex systems – emphasizing concepts and methods used in calculations with realistic models and compared with empirical data. Contains applications to many physical systems and worked examples Proceeds from introductory material to advanced modern treatments Has relevance for new materials, biological phenomena, and energy and fuels production

Theoretical Chemistry for Electronic Excited States

Author : Michael A. Robb
Publisher : Royal Society of Chemistry
ISBN 13 : 1782628649
Total Pages : 226 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Theoretical Chemistry for Electronic Excited States by : Michael A. Robb

Download or read book Theoretical Chemistry for Electronic Excited States written by Michael A. Robb and published by Royal Society of Chemistry. This book was released on 2018-03-02 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, experimental excited state chemistry has moved into the femtochemistry era, where time resolution is short enough to resolve nuclear dynamics. Recently, the time resolution has moved into the attosecond domain, where electronic motion can be resolved as well. Theoretical chemistry is becoming an essential partner in such experimental investigations; not only for the interpretation of the results, but also to suggest new experiments. This book provides an integrated approach. The three main facets of excited-state theoretical chemistry; namely, mechanism, which focuses on the shape of the potential surface along the reaction path, multi-state electronic structure methods, and non-adiabatic dynamics, have been brought together into one volume. Theoretical Chemistry for Electronic Excited States is aimed at both theorists and experimentalists, involved in theoretical chemistry, in electronic structure computations and in molecular dynamics. The book is intended to provide both with the knowledge and understanding to discover ways to work together more closely through its unified approach.

Advances in the Theory of Quantum Systems in Chemistry and Physics

Author : Philip E. Hoggan
Publisher : Springer Science & Business Media
ISBN 13 : 9400720769
Total Pages : 630 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Advances in the Theory of Quantum Systems in Chemistry and Physics by : Philip E. Hoggan

Download or read book Advances in the Theory of Quantum Systems in Chemistry and Physics written by Philip E. Hoggan and published by Springer Science & Business Media. This book was released on 2011-11-16 with total page 630 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.

Molecular Photoswitches

Author : Zbigniew L. Pianowski
Publisher : John Wiley & Sons
ISBN 13 : 3527827617
Total Pages : 1577 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Molecular Photoswitches by : Zbigniew L. Pianowski

Download or read book Molecular Photoswitches written by Zbigniew L. Pianowski and published by John Wiley & Sons. This book was released on 2022-06-01 with total page 1577 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview about the emerging field of photoswitches and their applications in materials science and biology Molecular Photoswitches guides the reader through the basic molecular structures of photochromic compounds and their applications in the area of photoresponsive materials as well as in the biological context. The initial chapters describe individual classes of molecular photoswitches, introducing their principles of photochromism, typical switching wavelengths, thermal stability of photoisomers and other key information, which is ordinarily spread in the literature. These classes comprise i.a. azobenzenes, diazocines, arylazoheterocycles, arylhydrazones, indigoids, photochromic imines, or acylhydrazones. The book also covers: Catalysis with molecular switches Applications in photochromic porous materials, liquid crystals, or nanoparticles Light-responsive molecular machines, logic devices, and molecular magnets Photomodulation of biological systems: photoswitchable biopolymers, lightmodulated antibiotics, cytotoxins, ion channel inhibitors, light-propelled artificial muscles, and computationally designed photochromic proteins This two-volume work is a valuable guide for researchers and non-experts working in the field of photochemistry, organic chemistry, catalysis, materials science, biology, and medicine.

The Brilliant Zewail

Author : El-nadi Lotfia M
Publisher : World Scientific
ISBN 13 : 9813276495
Total Pages : 260 pages
Book Rating : 4.8/5 (132 download)

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Book Synopsis The Brilliant Zewail by : El-nadi Lotfia M

Download or read book The Brilliant Zewail written by El-nadi Lotfia M and published by World Scientific. This book was released on 2019-07-16 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: A book that enlightens the life of Ahmed H Zewail from his early childhood to his days at CalTech.Born in Damanhur, Egypt, Ahmed H Zewail grew up with his family, studied at a local primary school and eventually graduated from Alexandria University. After completing his schooling, he went on to teach chemistry to undergraduates at the University of Alexandria.His contributions are not only to science but also to society. As a pioneer scientist, he returned to Egypt and had his fingerprints on all the initiatives to encourage scientific research and to upgrade the scientific and technological capabilities of his countrymen. He founded the Zewail City for Science and Technology — a non-profit educational institution for research and innovation in Cairo.A Nobel Prize winner, inventor of the ground-breaking four dimensional microscopy, and together with his other accolades, Ahmed H Zewail is one of the greatest scientists this century has produced. His foresight for the development of both the scientific and cultural fields in Egypt has made him a brilliant jewel for Egypt and the world.

Electronic Structure Calculations on Graphics Processing Units

Author : Ross C. Walker
Publisher : John Wiley & Sons
ISBN 13 : 1118661788
Total Pages : 372 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Electronic Structure Calculations on Graphics Processing Units by : Ross C. Walker

Download or read book Electronic Structure Calculations on Graphics Processing Units written by Ross C. Walker and published by John Wiley & Sons. This book was released on 2016-04-18 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.

Photon-Working Switches

Author : Yasushi Yokoyama
Publisher : Springer
ISBN 13 : 4431565442
Total Pages : 464 pages
Book Rating : 4.4/5 (315 download)

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Book Synopsis Photon-Working Switches by : Yasushi Yokoyama

Download or read book Photon-Working Switches written by Yasushi Yokoyama and published by Springer. This book was released on 2017-05-29 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on photoswitches. The objective of the book is to introduce researchers and graduate course students who are interested in "photon-working switches" not only to the fundamentals but also to the latest research being carried out in this field. Light can reach a target substrate without any physical contact to deliver energy. The energy can induce changes in the structure of the molecules included in the substrate so that its properties and functions are made switchable by light irradiation. When a substrate is able to revert to its original state, this system can be regarded as a "photon-working switch". The terms "photon-working switches" or "photoswitches" are almost equivalent in meaning to "photochromism"; however, they focus on the "switching of functions" of chemical species rather than their "reversible transformation". Most of the authors of this volume are members of PHENICS, an international research group on organic molecular photoswitches composed of research institutions from France, Japan, Russia, China and Germany. Since its inception in 2008, PHENICS has promoted active research to develop the field. This book commemorates the group's eighth year of collaborative research.

Quantum Chemistry in the Age of Machine Learning

Author : Pavlo O. Dral
Publisher : Elsevier
ISBN 13 : 0323886043
Total Pages : 702 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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