Download or read book Mathematical Frontiers in Computational Chemical Physics written by Donald G. Truhlar and published by Springer. This book was released on 1988-08-25 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the Workshop on Atomar and Molecular Structure and Dynamics, held June 15 - July 24, 1987, at the Institute for Mathematics and Its Applications, University of Minnesota
Download or read book Mathematical Frontiers in Computational Chemical Physics written by Donald G. Truhlar and published by Springer. This book was released on 2012-07-11 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: This IMA Volume in Mathematics and its Applications MATHEMATICAL FRONTIERS IN COMPUTATIONAL CHEMICAL PHYSICS is in part the proceedings of a workshop which was an integral part of the 1986-87 IMA program on SCIENTIFIC COMPUTATION. We are grateful to the Scientific Committee: Bjorn Engquist (Chairman), Roland Glowinski, Mitchell Luskin and Andrew Majda for planning and implementing an exciting and stimulating year-long program. We especially thank the Workshop Organizer, Donald Truhlar, for organizing a workshop which brought together many of the major figures in a variety of research fields connected with atomic and molecular structure for a fruitful exchange of ideas. Willard Miller, Jr. Hans Weinberger MATHEMATICAL FRONTIERS IN COMPUTATIONAL CHEMICAL PHYSICS PREFACE The Workshop on Atomic and Molecular Structure and Dynamics was held June 15-July 24, 1987 at the Institute for Mathematics and Its Applications on the University of Minnesota Twin Cities campus as part of the 1986-87 I. M. A. Pro gram on Scientific Computation. There were over 70 participants, including the eleven plenary lecturers whose contributions form the chapters of this volume. The chapters discuss a wide variety of topics in the subject area of the Workshop. Each chapter includes expository material that is especially prepared to introduce the subject to a mathematical audience interested in studying frontier areas in math ematical chemical physics, and in addition each chapter also discusses challenging problem areas where additional mathematical progress is necessary and desirable for the advancement of the field.
Download or read book Ima Volumes Mathematical Frontiers In Computational Chemical Physics written by D. G. Truhlar and published by . This book was released on 1988 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mathematical Physics in Theoretical Chemistry written by S. M. Blinder and published by Elsevier. This book was released on 2018-11-26 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry
Download or read book Mathematical Challenges from Theoretical Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and published by National Academies Press. This book was released on 1995-04-12 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Download or read book Springer Handbook of Atomic Molecular and Optical Physics written by Gordon W. F. Drake and published by Springer Nature. This book was released on 2023-02-09 with total page 1436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprises a comprehensive reference source that unifies the entire fields of atomic molecular and optical (AMO) physics, assembling the principal ideas, techniques and results of the field. 92 chapters written by about 120 authors present the principal ideas, techniques and results of the field, together with a guide to the primary research literature (carefully edited to ensure a uniform coverage and style, with extensive cross-references). Along with a summary of key ideas, techniques, and results, many chapters offer diagrams of apparatus, graphs, and tables of data. From atomic spectroscopy to applications in comets, one finds contributions from over 100 authors, all leaders in their respective disciplines. Substantially updated and expanded since the original 1996 edition, it now contains several entirely new chapters covering current areas of great research interest that barely existed in 1996, such as Bose-Einstein condensation, quantum information, and cosmological variations of the fundamental constants. A fully-searchable CD- ROM version of the contents accompanies the handbook.
Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2017-02-06 with total page 662 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3
Download or read book Frontiers in Computational Chemistry Volume 2 written by Zaheer Ul-Haq and published by Elsevier. This book was released on 2015-12-16 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
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 Studies written by Ambrish Kumar Srivastava and published by CRC Press. This book was released on 2024-08-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Download or read book Robust Control Theory written by Bruce A. Francis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt: Robust control originates with the need to cope with systems with modeling uncertainty. There have been several mathematical techniques developed for robust control system analysis. The articles in this volume cover all of the major research directions in the field.
Download or read book Discrete Probability and Algorithms written by David Aldous and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 169 pages. Available in PDF, EPUB and Kindle. Book excerpt: Discrete probability theory and the theory of algorithms have become close partners over the last ten years, though the roots of this partnership go back much longer. The papers in this volume address the latest developments in this active field. They are from the IMA Workshops "Probability and Algorithms" and "The Finite Markov Chain Renaissance." They represent the current thinking of many of the world's leading experts in the field. Researchers and graduate students in probability, computer science, combinatorics, and optimization theory will all be interested in this collection of articles. The techniques developed and surveyed in this volume are still undergoing rapid development, and many of the articles of the collection offer an expositionally pleasant entree into a research area of growing importance.
Download or read book Nonlinear Conservation Laws and Applications written by Alberto Bressan and published by Springer Science & Business Media. This book was released on 2011-04-19 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the proceedings of the Summer Program on Nonlinear Conservation Laws and Applications held at the IMA on July 13--31, 2009. Hyperbolic conservation laws is a classical subject, which has experienced vigorous growth in recent years. The present collection provides a timely survey of the state of the art in this exciting field, and a comprehensive outlook on open problems. Contributions of more theoretical nature cover the following topics: global existence and uniqueness theory of one-dimensional systems, multidimensional conservation laws in several space variables and approximations of their solutions, mathematical analysis of fluid motion, stability and dynamics of viscous shock waves, singular limits for viscous systems, basic principles in the modeling of turbulent mixing, transonic flows past an obstacle and a fluid dynamic approach for isometric embedding in geometry, models of nonlinear elasticity, the Monge problem, and transport equations with rough coefficients. In addition, there are a number of papers devoted to applications. These include: models of blood flow, self-gravitating compressible fluids, granular flow, charge transport in fluids, and the modeling and control of traffic flow on networks.
Download or read book Random Discrete Structures written by David Aldous and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt: The articles in this volume present the state of the art in a variety of areas of discrete probability, including random walks on finite and infinite graphs, random trees, renewal sequences, Stein's method for normal approximation and Kohonen-type self-organizing maps. This volume also focuses on discrete probability and its connections with the theory of algorithms. Classical topics in discrete mathematics are represented as are expositions that condense and make readable some recent work on Markov chains, potential theory and the second moment method. This volume is suitable for mathematicians and students.
Download or read book Discrete Event Systems Manufacturing Systems and Communication Networks written by P.R. Kumar and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: This IMA Volume in Mathematics and its Applications DISCRETE EVENT SYSTEMS, MANUFACTURING SYSTEMS AND COMMUNICATION NETWORKS is based on the proceedings of a workshop that was an integral part of the 1992-93 IMA program on "Control Theory. " The study of discrete event dynamical systems (DEDS) has become rapidly popular among researchers in systems and control, in communication networks, in manufacturing, and in distributed computing. This development has created problems for re searchers and potential "consumers" of the research. The first problem is the veritable Babel of languages, formalisms, and approaches, which makes it very difficult to determine the commonalities and distinctions among the competing schools of approaches. The second, related, problem arises from the different traditions, paradigms, values, and experience that scholars bring to their study of DEDS, depending on whether they come from control, com munication, computer science, or mathematical logic. As a result, intellectual exchange among scholars becomes compromised by unexplicated assumptions. The purpose of the Workshop was to promote exchange among scholars representing some of the major "schools" of thought in DEDS with the hope that (1) greater clarity will be achieved thereby, and (2) cross-fertilization will lead to more fruitful questions. We thank P. R. Kumar and P. P. Varaiya for organizing the workshop and editing the proceedings. We also take this opportunity to thank the National Science Foundation and the Army Research Office, whose financial support made the workshop possible. A vner Friedman Willard Miller, Jr.
Download or read book Advances in Chemical Physics Volume 110 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 571 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 110 continues to report recent advances with important, up-to-date chapters contributed by internationally recognized researchers.
Download or read book Computational Chemistry Using the PC written by Donald W. Rogers and published by John Wiley & Sons. This book was released on 2003-10-21 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
