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Development And Application Of Quantum Chemical Multiconfiguration Methods Suitable For Calculating Potential Energy Surfaces Of Reacting Systems
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Book Synopsis Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology by : Ireneusz Grabowski
Download or read book Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology written by Ireneusz Grabowski and published by Springer Nature. This book was released on with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Potential Energy Surfaces by : K. P. Lawley
Download or read book Potential Energy Surfaces written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.
Book Synopsis Frontiers of Chemistry by : Keith J. Laidler
Download or read book Frontiers of Chemistry written by Keith J. Laidler and published by Elsevier. This book was released on 2013-10-22 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: Frontiers of Chemistry reviews the plenary and keynote lectures presented in the 28th International Union of Pure and Applied Chemistry (IUPAC) Congress. The book discusses the future development and applications of chemistry. The text is divided into two main parts, where the first part covers the plenary lectures and the second part covers the keynote lectures. Part 2 is organized into sections, according to contents, such as the role of chemistry in the solution of energy problems; the study of the environment; and the beneficiation of resources. The book will be of great interest to chemists, since it tackles topics that are significant in the advancement of the field of chemistry.
Book Synopsis Theory of Chemical Reaction Dynamics by : Antonio Laganà
Download or read book Theory of Chemical Reaction Dynamics written by Antonio Laganà and published by Springer Science & Business Media. This book was released on 2006-03-28 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003
Author :United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications Publisher : ISBN 13 : Total Pages :1160 pages Book Rating :4.:/5 (319 download)
Book Synopsis Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) by : United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications
Download or read book Fiscal Year 1986 Department of Energy Authorization (basic Research Programs) written by United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications and published by . This book was released on 1985 with total page 1160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Principles and Applications of Quantum Chemistry by : V.P. Gupta
Download or read book Principles and Applications of Quantum Chemistry written by V.P. Gupta and published by Academic Press. This book was released on 2015-10-15 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. - Simplified mathematical content and derivations for reader understanding - Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) - Accessible level for students and researchers interested in the use of quantum chemistry tools
Author :Lawrence Berkeley Laboratory. Materials and Molecular Research Division Publisher : ISBN 13 : Total Pages :340 pages Book Rating :4.3/5 (91 download)
Book Synopsis Materials and Molecular Research Division Annual Report by : Lawrence Berkeley Laboratory. Materials and Molecular Research Division
Download or read book Materials and Molecular Research Division Annual Report written by Lawrence Berkeley Laboratory. Materials and Molecular Research Division and published by . This book was released on 1986 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Research and Development in Progress by :
Download or read book Research and Development in Progress written by and published by . This book was released on 1973 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemistry at the Frontier with Physics and Computer Science by : Sergio Rampino
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
Book Synopsis Preclinical Development Handbook by : Shayne Cox Gad
Download or read book Preclinical Development Handbook written by Shayne Cox Gad and published by John Wiley & Sons. This book was released on 2008-03-21 with total page 1352 pages. Available in PDF, EPUB and Kindle. Book excerpt: A clear, straightforward resource to guide you through preclinical drug development Following this book's step-by-step guidance, you can successfully initiate and complete critical phases of preclinical drug development. The book serves as a basic, comprehensive reference to prioritizing and optimizing leads, dose formulation, ADME, pharmacokinetics, modeling, and regulations. This authoritative, easy-to-use resource covers all the issues that need to be considered and provides detailed instructions for current methods and techniques. Each chapter is written by one or more leading experts in the field. These authors, representing the many disciplines involved in preclinical toxicology screening and testing, give you the tools needed to apply an effective multidisciplinary approach. The editor has carefully reviewed all the chapters to ensure that each one is thorough, accurate, and clear. Among the key topics covered are: * Modeling and informatics in drug design * Bioanalytical chemistry * Absorption of drugs after oral administration * Transporter interactions in the ADME pathway of drugs * Metabolism kinetics * Mechanisms and consequences of drug-drug interactions Each chapter offers a full exploration of problems that may be encountered and their solutions. The authors also set forth the limitations of various methods and techniques used in determining the safety and efficacy of a drug during the preclinical stage. This publication should be readily accessible to all pharmaceutical scientists involved in preclinical testing, enabling them to perform and document preclinical safety tests to meet all FDA requirements before clinical trials may begin.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1986 with total page 876 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Potential Energy Surfaces by : K. P. Lawley
Download or read book Potential Energy Surfaces written by K. P. Lawley and published by Wiley-Interscience. This book was released on 1980 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Shows the diversity and sophistication of present knowledge of molecular collisions and the forces that govern their outcome, examining major aspects from the point of view of the potential surface. Covers such topics as angle dependent potentials, vibranic coupling, and branching ratios in simple atomic reactions.
Book Synopsis Application of Optimization Algorithms in Chemistry by : Jorge M. C. Marques
Download or read book Application of Optimization Algorithms in Chemistry written by Jorge M. C. Marques and published by Frontiers Media SA. This book was released on 2020-06-08 with total page 145 pages. Available in PDF, EPUB and Kindle. Book excerpt: This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.
Book Synopsis Multiconfigurational Quantum Chemistry by : Björn O. Roos
Download or read book Multiconfigurational Quantum Chemistry written by Björn O. Roos and published by John Wiley & Sons. This book was released on 2016-08-08 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Book Synopsis Molecular Spectroscopy and Quantum Dynamics by : Roberto Marquardt
Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. - Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion - Presents the most recent developments in the detection and interpretation of ultra-fast phenomena - Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
Book Synopsis Summaries of FY ... Research in the Chemical Sciences by :
Download or read book Summaries of FY ... Research in the Chemical Sciences written by and published by . This book was released on 1984 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Femtochemistry and Femtobiology by : Abderrazzak Douhal
Download or read book Femtochemistry and Femtobiology written by Abderrazzak Douhal and published by World Scientific. This book was released on 2002 with total page 860 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological molecules, surfaces and nanostructures. At the same time it stresses the different ways to control the rates and pathways of reactive events in chemistry and biology. Particular emphasis is given to biological processes as an area where femtodynamics is becoming very useful for resolving the structural dynamics from techniques such as electron diffraction, and X-ray and IR spectroscopy. Finally, the latest developments in quantum control (in both theory and experiment) and the experimental pulse-shaping techniques are described.
