Download or read book Potential Energy Surfaces and Dynamics Calculations written by Donald Truhlar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 859 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.

Download or read book Journal of Research of the National Bureau of Standards written by United States. National Bureau of Standards and published by . This book was released on 1988 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Energy Research Abstracts written by and published by . This book was released on 1993 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book ERDA Energy Research Abstracts written by and published by . This book was released on 1983 with total page 1144 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book NBS Special Publication written by and published by . This book was released on 1968 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Statistical Physics Proceedings Of The 2th Tohwa Univ International Meeting written by Michio Tokuyama and published by World Scientific. This book was released on 1998-04-04 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Statistical physics is one of the fundamental branches of modern science. It provides a useful tool constructing a bridge from the microscopic to the macroscopic world. In the last forty years, most of the extensive applications have been made successfully in a variety of fields, such as physics, chemistry, biology, materials science, and even astronomy, where many new concepts and methods have been developed.The purpose of this meeting is to provide an opportunity for young researchers in experimental, theoretical and computational fields to communicate with one another using the common language of statistical physics, and thus foster many-body interactions among themselves.

Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.

Download or read book Molecular Spectroscopy Experiment and Theory written by Andrzej Koleżyński and published by Springer. This book was released on 2018-10-10 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.

Download or read book Properties of Water from Numerical and Experimental Perspectives written by Fausto Martelli and published by CRC Press. This book was released on 2022-10-20 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the most important liquid in our life and one of the most abundant molecules in the universe, water is the least understood substance with a very rich phase diagram (at least 18 crystalline forms and two liquids) and more that 60 dynamical/thermodynamic anomalies whose origins are still under debate. Properties of Water from Numerical and Experimental Perspectives gathers together leading scientists and experts in the field of water. By merging the theoretical/computational point of view with experimental approaches, it presents a state-of-the-art description of the properties of water, enlightening the source of the anomalies of water and describing how such anomalies actively affect the functioning of biological substances.

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 994 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Watching Ultrafast Molecular Motions with 2D IR Chemical Exchange Spectroscopy written by Michael D. Fayer and published by World Scientific. This book was released on 2011 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume presents a comprehensive but accessible introduction to the field of ultrafast two-dimension infrared (2D IR) vibrational echo spectroscopy based on the pioneering work of Professor Michael D Fayer, Department of Chemistry, Stanford University, USA. It contains in one place a qualitative introduction to the field of 2D IR spectroscopy and a comprehensive set of scientific papers that underlie the qualitative discussion. The introductory material contains several detailed illustrations, and is based on the Centenary Lecture at the Indian Institute of Science given by Professor Fayer July 16, 2008 as part of the celebration of the 100th anniversary of the founding of IIS in Bangalore, India. The second part of the volume contains reprints of Fayer's relevant papers. The compilation will be very useful because it presents the historical background, motivation, methodology, and experimental results at a level that is accessible to the non-expert. The reprints of the scientific papers, from review articles to detailed theoretical papers, provide rigorous supporting material so that the reader can delve as deeply as desired into the subject.

Download or read book Gulliver in the Country of Lilliput written by Ilya G. Shenderovich and published by MDPI. This book was released on 2021-03-30 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.

Download or read book Non Exponential Relaxation And written by GLAZER and published by CRC Press. This book was released on 1998-07-01 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Neutron Scattering in Earth Sciences written by Hans Rudolf Wenk and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 63 of Reviews in Mineralogy and Geochemistry provides an introduction for those not yet familiar with neutrons by describing basic features of neutrons and their interaction with matter as well illustrating important applications. The volume is divided into 17 Chapters. The first two chapters introduce properties of neutrons and neutron facilities, setting the stage for applications. Some applications rely on single crystals (Chapter 3) but mostly powders (Chapters 4-5) and bulk polycrystals (Chapters 15-16) are analyzed, at ambient conditions as well as low and high temperature and high pressure (Chapters 7-9). Characterization of magnetic structures remains a core application of neutron scattering (Chapter 6). The analysis of neutron data is not trivial and crystallographic methods have been modified to take account of the complexities, such as the Rietveld technique (Chapter 4) and the pair distribution function (Chapter 11). Information is not only obtained about solids but about liquids, melts and aqueous solutions as well (Chapters 11-13). In fact this field, approached with inelastic scattering (Chapter 10) and small angle scattering (Chapter 13) is opening unprecedented opportunities for earth sciences. Small angle scattering also contributes information about microstructures (Chapter 14). Neutron diffraction has become a favorite method to quantify residual stresses in deformed materials (Chapter 16) as well as preferred orientation patterns (Chapter 15). The volume concludes with a short introduction into neutron tomography and radiography that may well emerge as a principal application of neutron scattering in the future (Chapter 17).

Download or read book Water in Biological and Chemical Processes written by Biman Bagchi and published by Cambridge University Press. This book was released on 2013-11-14 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: Building up from microscopic basics to observed complex functions, this insightful monograph explains and describes how the unique molecular properties of water give rise to its structural and dynamical behaviour which in turn translates into its role in biological and chemical processes. The discussion of the biological functions of water details not only the stabilising effect of water in proteins and DNA, but also the direct role that water molecules themselves play in biochemical processes, such as enzyme kinetics, protein synthesis and drug-DNA interaction. The overview of the behaviour of water in chemical systems discusses hydrophilic, hydrophobic and amphiphilic effects, as well as the interactions of water with micelles, reverse micelles, microemulsions and carbon nanotubes. Supported by extensive experimental and computer simulation data, highlighting many of the recent advances in the study of water in complex systems, this is an ideal resource for anyone studying water at the molecular level.

Download or read book Structure Fluctuation and Relaxation in Solutions written by H. Nomura and published by Elsevier. This book was released on 1995-12-20 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: The results of a special research project carried out for "Molecular Approaches to Non-equilibrium Process in Solution" were presented during The 42nd Yamada Conference on "Structure, Fluctuation and Relaxation in Solution" which was held from 11-15 December, 1994. The following topics were discussed at the conference:1. Solvation Dynamics 2. Relaxation, Fluctuation and Reaction Dynamics 3. Dynamic Structure and Reaction Mechanisms in Solutions. These topics were the main concern of this conference.

Download or read book Physics Briefs written by and published by . This book was released on 1993 with total page 1058 pages. Available in PDF, EPUB and Kindle. Book excerpt: