Product Description
This volume presents the growth of macrostructures infirst-order nonequilibrium phase transitions in physical, chemical andbiological multicomponent systems. Nonequilibrium thermodynamics andmodern problems of crystallization synergetics are discussed. Anintroduction to computer physics of dendrites is also given. Wonderfulvariety in growth structures appears to be the consequence ofdifferent nonequilibrium alloy crystallization conditions and concernsproblems of crystallization synergetics. This book has computersimulation results of the origin and development of the observedvariety of primary macroscopic growth structures - cells, dendritesand grains should be regarded as one of the fundamental problems ofalloy crystallization. Special attention is paid to the physicalnature of phenomena of dendrite formation in alloys. ... Read more

Product Description

“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics.

This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes.

This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.

Product Description
The aim of this text is to describe some of the recent advances, through computer simulation in a broad sense, in the understanding of the complex processes occurring in solid and liquids. The rapid growth of computer power, including the new parallel processors, has stimulated a ferment of new theoretical and computational ideas, which have been developed in particular by the authors in a pluriennal research project supported by Consiglio Nazionale delle Ricerche (CNR) for the development of novel software for large scale computations. The book covers advances in "ab initio" (Car-Parrinello) molecular dynamics, quantum Monte Carlo simulations, self-consistent density functional computation of electronic states, classical molecular dynamics simulation of thermodynamic processes, chemical reactions and transport properties. Besides the description of the results of these techniques in leading edge applications, the book addresses specific aspects of the algorithms and software which have been developed by the authors in order to implement in an efficient way the new theoretical advances in these computationally intensive problems.These aspects which are generally not discussed in any detail in the literature, can be of great help for newcomers in the field. ... Read more

Product Description
This book provides a smooth transition from textbooks to the current literature in specialized journals. Therefore, effort has been made to write the notes pedagogically for graduate students and to give a comprehensive description of each topic. Moreover, some exercises are proposed and some practical computer sessions are illustrated. Seven invited lectures cover topics from solid-state physics, cooperative search, computer simulation in fluids, and reaction-diffusion systems all the way to applications in physics, chemistry, and biology. ... Read more

Product Description

Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.

Product Description
Since the first attempts to model proteins on a computer began almost thirty years ago, our understanding of protein structure and dynamics has dramatically increased. Spectroscopic measurement techniques continue to improve in resolution and sensitivity, allowing a wealth of information to be obtained with regard to the kinetics of protein folding and unfolding, and complementing the detailed structural picture of the folded state. Concurrently, algorithms, software, and computational hardware have progressed to the point where both structural and kinetic problems may be studied with a fair degree of realism. Despite these advances, many major challenges remain in understanding protein folding at both the conceptual and practical levels.
Computational Methods for Protein Folding seeks to illuminate recent advances in computational modeling of protein folding in a way that will be useful to physicists, chemists, and chemical physicists. Covering a broad spectrum of computational methods and practices culled from a variety of research fields, the editors present a full range of models that, together, provide a thorough and current description of all aspects of protein folding. A valuable resource for both students and professionals in the field, the book will be of value both as a cutting-edge overview of existing information and as a catalyst for inspiring new studies.
Computational Methods for Protein Folding is the 120th volume in the acclaimed series Advances in Chemical Physics, a compilation of scholarly works dedicated to the dissemination of contemporary advances in chemical physics, edited by Nobel Prize-winner Ilya Prigogine. ... Read more

Product Description
The central theme, which threads through the entire book,concerns computational modeling methods for water. Modeling resultsfor pure liquid water, water near ions, water at interfaces, water inbiological microsystems, and water under other types of perturbationssuch as laser fields are described. Connections are made throughoutthe book with statistical mechanical theoretical methods on the onehand and with experimental data on the other. The book is expected tobe useful not only for theorists and computer analysts interested inthe physical, chemical, biological and geophysical aspects of water,but also for experimentalists in these fields. ... Read more

Product Description
This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers. ... Read more

Product Description
The book covers the basics and some generalizations of Monte Carlo methods and its applications to discrete and field theoretic models. It covers the study of nonequilibrium models of granular media by computer simulation and pattern formation. Furthermore, the lectures deal with details of phenomena such as chaos, segregation, pattern formation and phase transitions, convection, fluidification, density waves, surface reaction and growth, spread of epidemics, acoustics, deformation, etc. The book addresses students in physics and scientific computation. It should be a valuable reference work for researchers as well. ... Read more

Product Description

This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.

Product Description

The 9th International Symposium “Frontiers of Fundamental and Computational Physics”, held in Udine and Trieste, Italy from 7-9 January 2008, aimed at providing a platform for a wide range of physicists to meet and share thoughts on the latest trends in various, mainly cross-disciplinary, research areas. This includes the exploration of frontier lines in High Energy Physics, Theoretical Physics, Gravitation and Cosmology, Astrophysics, Condensed Matter Physics, and Fluid Mechanics. Such frontier lines were unified by the use of computers as an, often primary, research instrument, or dealing with issues related to information theory. These proceedings contain contributions by Nobel Laureates D.D. Osheroff, H. Hroto, and A. Leggett, and concludes with a chapter on new approaches to Physics Teaching.

Product Description
Interacting many-body systems are the main subjects ofresearch intheoretical condensed matter physics, and theyare the source of both the interest and the difficulty inthis field. In order to understand the macroscopicproperties of matter in terms of macroscopic knowledge, manyanalytic and approximate methods have been introduced. Thecontributions to this proceedings volume focus on the mostrecent developments of computational approaches in condensedmatter physics. Monte Carlo methods and molecular dynamicssimulations applied to stronglycorrelated classical andquantum systems such as electron systems, quantumspinsystems, spin glassss, coupled map systems, polymers andother random and comlex systems are reviewed. Comprisingeasy to follow introductions to each field covered and alsomore specialized contributions,this proceedings volumeexplains why computational approaches are necessary and howdifferent fields are related to each other. ... Read more

Product Description
The 9th volume of "Annual Reviews of Computational Physics" has as a special feature a comprehensive compendium of interatomic potentials as used for materials properties. Other articles deal with simulations of magnetic nanostructures, improved Monte Carlo methods (eg. for nucleation studies in Ising models), fluid dynamics with large mean free paths, the growing field of "sociophysics", and teaching of undergraduate computational physics (including an introduction to Java). ... Read more

Product Description

The coupled cluster method represents one of the most successful and often used approaches to a quantum-theoretical determination of atomic, molecular, and solid state electronic structure and properties. These methods are relevant to a broad spectrum of disciplines ranging from astrophysics to pharmacology.

"Recent Progress in Coupled Cluster Methods" provides an excellent overview of status quo and future trends in coupled cluster methodology which will enable both researchers and students to become acquainted with recent progress in this area of continuing intense activity. Each of the 22 chapters has been prepared by eminent practitioners in this field of endeavor and emphasizes the fundamental aspects as well as related methodology.

This book provides a useful source of reference for both researchers in chemistry, molecular physics and molecular biology and practitioners working in these fields. It is also recommendable to people using related software packages.

Product Description
The symposium "Computational and Group-Theoretical Methods in Nuclear Physics" was organized to celebrate the 60th birthday of Jerry P Draayer, who is Professor of Physics, Lousiana State University, and President of the Southeastern Universities Research Association (SURA). The focus of the meeting was on computational and algebraic approaches to the nuclear many-body problem. The presentations highlighted recent experimental and theoretical developments in nuclear structure physics. ... Read more