Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.

Download or read book Reviews in Computational Chemistry Volume 31 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2018-11-06 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics

Download or read book Exploring Chemistry with Electronic Structure Methods written by James B. Foresman and published by . This book was released on 1996 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.

Download or read book Chemistry at the Frontier with Physics and Computer Science written by Sergio Rampino and published by Elsevier. This book was released on 2022-05-16 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution). Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields. - Combines a 'big picture' overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives - Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation - Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Download or read book Ab Initio Molecular Dynamics Analysis Based on Reduced Dimensionality Reaction Route Map written by Takuro Tsutsumi and published by Springer Nature. This book was released on 2023-12-05 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

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

Download or read book Quantum Chemistry of Organic Compounds written by Vladimir I. Minkin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry is the science of substances (today we would say molecules) and their transformations. Central to this science is the complexity of shape and function of its typical representatives. There lies, no longer dependent on its vitalistic antecedents, the rich realm of molecular possibility called organic chemistry. In this century we have learned how to determine the three-dimensional structure of molecules. Now chemistry as whole, and organic chemistry in particular, is poised to move to the exploration of its dynamic dimension, the busy business of transformations or reactions. Oh, it has been done all along, for what else is synthesis? What I mean is that the theoretical framework accom panying organic chemistry, long and fruitfully laboring on a quantum chemical understanding of structure, is now making the first tentative motions toward building an organic theory of reactivity. The Minkin, Simkin, Minyaev book takes us in that direction. It incorporates the lessons of frontier orbital theory and of Hartree-Fock SCF calculations; what chemical physicists have learned about trajectory calculations of selected reactions, and a simplified treatment of all-important solvent effects. It is written by professional, accomplished organic chemists for other organic chemists; it is consistently even-toned in its presentation of contending approaches. And very much up to date. That this contemporary work should emerge from a regional university in a country in which science has been highly centralized and organic chemistry not very modern, invites reflection.

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1999-10-18 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Controlling the Quantum World written by National Research Council and published by National Academies Press. This book was released on 2007-06-21 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: As part of the Physics 2010 decadal survey project, the Department of Energy and the National Science Foundation requested that the National Research Council assess the opportunities, over roughly the next decade, in atomic, molecular, and optical (AMO) science and technology. In particular, the National Research Council was asked to cover the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. Controlling the Quantum World, discusses both the roles and challenges for AMO science in instrumentation; scientific research near absolute zero; development of extremely intense x-ray and laser sources; exploration and control of molecular processes; photonics at the nanoscale level; and development of quantum information technology. This book also offers an assessment of and recommendations about critical issues concerning maintaining U.S. leadership in AMO science and technology.

Download or read book Quantum Computing written by Rob Botwright and published by Rob Botwright. This book was released on 101-01-01 with total page 307 pages. Available in PDF, EPUB and Kindle. Book excerpt: 🌟 Explore the Future with the "Quantum Computing: Computer Science, Physics, and Mathematics" Book Bundle! 🌟 Are you ready to unlock the secrets of quantum computing and delve into the multidisciplinary world of computer science, physics, and mathematics? Look no further! Our exclusive bundle, consisting of four captivating books, is your ticket to the quantum frontier. 📚 Book 1: "Quantum Computing Demystified: A Beginner's Guide" 📚 Are you new to quantum computing? This beginner's guide will unravel the complex concepts and lay the foundation for your quantum journey. Dive into qubits, superposition, and quantum algorithms, and embark on a transformative exploration of quantum computing's limitless possibilities. 📚 Book 2: "Mastering Quantum Computing: A Comprehensive Guide for Intermediate Learners" 📚 Ready to take the next step? This comprehensive guide is tailored for intermediate learners, providing in-depth insights into advanced topics, quantum programming, and algorithm design. Elevate your skills and become a quantum computing virtuoso. 📚 Book 3: "Advanced Quantum Computing: Exploring the Frontiers of Computer Science, Physics, and Mathematics" 📚 Step into the cutting-edge world of quantum computing's frontiers. Delve into quantum error correction, cryptography, and simulations, and discover the complex challenges and captivating possibilities that await at the forefront of this transformative technology. 📚 Book 4: "Quantum Computing: A Multidisciplinary Approach for Experts" 📚 Quantum computing transcends disciplines, and this book proves it. Explore its multifaceted applications in computer science, physics, mathematics, and beyond. Recognize its potential to reshape industries and address global challenges. This book is a must-read for experts and visionaries. ✨ Why Choose This Bundle? ✨ 🚀 Comprehensive Learning: Our bundle offers a 360-degree view of quantum computing, catering to beginners and experts alike. 🎓 Multidisciplinary Insights: Explore the intersections of computer science, physics, mathematics, and quantum computing for innovative perspectives. 💡 Future-Ready: Quantum computing is at the forefront of technology. Equip yourself with the skills and knowledge that will shape the future. 📖 In-Depth Exploration: Dive deep into quantum mechanics, algorithms, error correction, and applications, unraveling the complexities along the way. 🌌 The quantum frontier awaits your exploration. This bundle is your key to unlocking the boundless potential of quantum computing while understanding its multidisciplinary impact. 🌟 Don't miss this opportunity to embark on a transformative journey into the future of technology! 🌟 Secure your "Quantum Computing: Computer Science, Physics, and Mathematics" book bundle today and prepare to be amazed by the endless possibilities of quantum computing. Elevate your skills, expand your knowledge, and become a quantum trailblazer! 🚀 Grab this bundle now and step into the quantum realm, where the future of computing, science, and mathematics converges! 🚀

Download or read book Atomistic Approaches in Modern Biology written by Markus Reiher and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: With contributions by numerous experts

Download or read book Computational Quantum Chemistry written by Masoud Soroush and published by Elsevier. This book was released on 2018-10-16 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. - Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles - Accessibly presents CQC methods applicable to polymerization reactions - Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Download or read book New Methods in Computational Quantum Mechanics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 812 pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi