Download or read book Molecular Potential Energy Functions written by John N. Murrell and published by . This book was released on 1984 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.
Download or read book Molecular Potential Energy Functions written by John N. Murrell and published by . This book was released on 1984-01-01 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Polarizable Potential Energy Functions for Molecular Simulation written by Harry Stern and published by . This book was released on 2001 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Potential Energy Surfaces written by David Michael Hirst and published by Taylor & Francis Group. This book was released on 1985 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.
Download or read book Potential Energy Functions in Conformational Analysis written by Kjeld Rasmussen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 241 pages. Available in PDF, EPUB and Kindle. Book excerpt: I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by very few people, and, indeed, appreciated by even fewer. Having it publ ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am in Hebrew, Finnish and even Italian. I want to deprive them of the most obvious excuse for not reading my opus. Like a man I admired, I will first of all thank my wife. In his autobiography, Meir Weisgal, then President of the Weizmann Insti tute of SCience, wrote about his wife: "In addition to her natural endowments - which are considerable - she was a more than competent part-tim~ secretary." He wrote on, and so shall I. The book has been edited by my wife. So if the reader finds the layout pleasant as, in actual fact, I myself do, Birgit is to be praised. If there are blemishes, I am to be blamed for not having caught them.
Download or read book Modified Potential Energy Functions for Constrained Molecular Dynamics written by Sebastian Reich and published by . This book was released on 1997 with total page 16 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Biological Membranes written by Kenneth M. Merz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interface between a living cell and the surrounding world plays a critical role in numerous complex biological processes. Sperm/egg fusion, virus/cell fusion, exocytosis, endocytosis, and ion permeation are a few examples of processes involving membranes. In recent years, powerful tools such as X-ray crystal lography, electron microscopy, nuclear magnetic resonance, and infra-red and Raman spectroscopy have been developed to characterize the structure and dy namics of biomembranes. Despite this progress, many of the factors responsible for the function of biomembranes are still not well understood. The membrane is a very complicated supramolecular liquid-crystalline structure that is largely composed of lipids, forming a bilayer, to which proteins and other biomolecules are anchored. Often, the lipid bilayer environment is pictured as a hydropho bic structureless slab providing a thermodynamic driving force to partition the amino acids of a membrane protein according to their solubility. However, much of the molecular complexity of the phospholipid bilayer environment is ignored in such a simplified view. It is likely that the atomic details of the polar head group region and the transition from the bulk water to the hydrophobic core of the membrane are important. An understanding of the factors responsible for the function of biomembranes thus requires a better characterization at the molec ular level of how proteins interact with lipid molecules, of how lipids affect protein structure and of how lipid molecules might regulate protein function.
Download or read book Annual Reviews of Computational Physics written by and published by . This book was released on 2001 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Recent Experimental and Computational Advances in Molecular Spectroscopy written by Rui Fausto and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed. This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective. (short text) This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
Download or read book The Consistent Force Field written by S.R. Niketic and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 220 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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 Physical Chemistry for the Biosciences written by Raymond Chang and published by University Science Books. This book was released on 2005-02-11 with total page 706 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is ideal for use in a one-semester introductory course in physical chemistry for students of life sciences. The author's aim is to emphasize the understanding of physical concepts rather than focus on precise mathematical development or on actual experimental details. Subsequently, only basic skills of differential and integral calculus are required for understanding the equations. The end-of-chapter problems have both physiochemical and biological applications.
Download or read book Introduction to Quantum Mechanics with Applications to Chemistry written by Linus Pauling and published by Courier Corporation. This book was released on 2012-06-08 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.
Download or read book Potential Energy Functions for Some Triatomic Molecules and Classical Trajectory Studies on the Dynamics of the Reaction Be HF v J BeF v J H written by Xinhou Liu and published by . This book was released on 1992 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Comparative Study of Potential Energy Functions for Diatomic Molecules written by Cecylia Malinowska-Adamska and published by . This book was released on 1974 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Intermolecular Potential Energy Functions a Literature Survey written by M. A. Moosavian and published by . This book was released on 1987 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
