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This book presents an interdisciplinary overview on the most recent advances in QSAR studies. The first part is handbook-esque and consists of a comprehensive review of QSAR methodology written by outstanding scientists and highly experienced lecturers. It focuses on methodology and new ideas, providing readers with an idea of recent trends and developments in each part of QSAR strategy (descriptors, methods of modelling, validation). The second part highlights the interdisciplinary aspects and new areas of QSAR modelling. It outlines the theoretical framework together with practical applications. The most optimal solutions (descriptors, mathematical/statistical methods, validation) in the individual areas of interest (environmental risk assessment, drug design, etc.) are also discussed in more detail.

“Recent Advances in QSAR Studies: Methods and Applications” is targeted at scientists focussed on developing new methodologies as well as researchers engaged in trying to solve specific problems via QSAR.

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Based on MATLAB and the C++ distributed computing paradigm, this guidegives instructive explanations of the underlying physics for mesoscopicsystems with many listed programs that readily compute physicalproperties into nano scales. Many generated graphical picturesdemonstrate not only the principles of physics but also the methodologyof computing. The volume starts with a review on quantum physics,quantum chemistry and condensed matter physics, followed by a discussionon the computational and analytical tools and the numerical algorithmsused. With these tools in hand, the nonlinear many-body problem, themolecular dynamics, the low dimensionality and nanostructures are thenexplored. Special topics covered have include the plasmon, the quantumHall effect, chaos and stochasticity. The applications explored hereinclude graphene, carbon nanotube, water dynamics and the molecularcomputer. ... Read more

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Computational Atomic Physics deals with computational methods for calculating electron (and positron) scattering from atoms and ions, including elastic scattering, excitation, and ionization processes. Each chapter is divided into abstract, theory, computer program with sample input and output, summary, suggested problems, and references. An MS-DOS diskette is included, which holds 11 programs covering the features of each chapter and therefore contributing to a deeper understanding of the field. Thus the book provides a unique practical application of advanced quantum mechanics. ... Read more

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Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

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The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry.

This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including:
* Quantum Monte Carlo methods in chemistry
* Monte Carlo methods for real-time path integration
* The Redfield equation in condensed-phase quantum dynamics
* Path-integral centroid methods in quantum statistical mechanics and dynamics
* Multiconfigurational perturbation theory-applications in electronic spectroscopy
* Electronic structure calculations for molecules containing transition metals
* And more

Contributors to New Methods in Computational Quantum Mechanics

KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden

DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois

MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia

REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany

ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York

RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York

MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden

K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa

C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California

PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden

MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain

LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois

STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy

KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium

W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York

BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden

LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden

PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden

WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland

GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania

C. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa ... Read more

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Quantum phenomena and methods are the core of this volume. It includes such topics as simulations of magnetic fields; quantum Monte Carlo on a lattice - the world line algorithm; computer simulation of quantum phenomena in nano-scale devices; and tight-bending molecular dynamics. ... Read more

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This book, developed from the author's series of lectures delivered in Japan in 1995, identifies and describes current results and issues in certain areas of computational fluid dynamics, mathematical physics and linear algebra. ... Read more

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This volume provides an overview of the state of the art in computational accelerator physics, based on papers presented at the seventh international conference at Michigan State University in October 2002. The major topics covered in this volume include particle tracking and ray tracing, transfer map methods, field computation for time dependent Maxwell's equations and static magnetic problems, as well as space charge and beam-beam effects. The book also discusses modern computational environments, including parallel clusters, visualization, and new programming paradigms. It is ideal for scientists and engineers working in beam or accelerator physics and related areas of applied math and computer science. ... Read more

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Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

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With emphasis placed firmly on problem solving, this book provides a self-contained introduction to the physical ideas necessary to define problems, as well as presenting the numerical techniques relevant to their solution.
Software: Programs in BASIC and TURBO-PASCAL, by P K MacKeown, D J Newman and M F Reid based on Computational Techniques in Physics are available on 3.5" IBM-compatible diac. ... Read more

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"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA.This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today’s science. ... Read more

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This series of books covers all areas of computational physics, collecting together reviews which illustrate the state-of-the-art regarding methods and results. This volume discusses such topics as biologically motivated simulations, glasses, and world-record molecular dynamics. ... Read more

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Proceedings of the Ninth Physics Summer School, held in Canberra, Australia, from January 8-25, 1996. DLC: Physics - Data processing - Congresses. ... Read more