On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current and forward-looking perspectives on major developments in the field. Originally published in the journal, these outstanding contributions are now available in a hardcover print format. This collection will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.

With contributions from Christopher J. Cramer, Gino A. DiLabio, Filipp Furche, Sophya Garashchuk, Peter M.W. Gill, Hua Guo, So Hirata, Brian K. Kendrick, Hans Lischka, Wenjian Liu, Fernando R. Ornellas, Irina Paci, Kirk A. Peterson, Markus Reiher, Jeffrey R. Reimers, Manuel Smeu, Seiichiro Ten-no, Diego Troya, Donald G. Truhlar, Christoph van Wullen, Dong H. Zhang

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On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National 1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u."

This volume is based on the outcome of a workshop held at the Institute for Mathematics and Its Applications. This institute was founded to promote the interchange of ideas between applied mathematics and the other sciences, and this volume fits into that framework by bringing together the ideas of mathematicians, physicists and chemists in the area of multiparticle scattering theory. The correct formulation of scattering theory for two-body collisions is now well worked out, but systems with three or more particles still present fundamental challenges, both in the formulations of the problem and in the interpretation of computational results. The book begins with two tutorials, one on mathematical issues, including cluster decompositions and asymptotic completeness in N-body quantum systems, and the other on computational approaches to quantum mechanics and time evolution operators, classical action, collisions in laser fields and in magnetic fields, laser-induced processes, barrier resonances, complex dilated expansions, effective potentials for nuclear collisions, long-range potentials, and the Pauli Principle.

Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

This IMA Volume in Mathematics and its Applications MATHEMATICAL FRONTIERS IN COMPUTATIONAL CHEMICAL PHYSICS is in part the proceedings of a workshop which was an integral part of the 1986-87 IMA program on SCIENTIFIC COMPUTATION. We are grateful to the Scientific Committee: Bjorn Engquist (Chairman), Roland Glowinski, Mitchell Luskin and Andrew Majda for planning and implementing an exciting and stimulating year-long program. We especially thank the Workshop Organizer, Donald Truhlar, for organizing a workshop which brought together many of the major figures in a variety of research fields connected with atomic and molecular structure for a fruitful exchange of ideas. Willard Miller, Jr. Hans Weinberger MATHEMATICAL FRONTIERS IN COMPUTATIONAL CHEMICAL PHYSICS PREFACE The Workshop on Atomic and Molecular Structure and Dynamics was held June 15-July 24, 1987 at the Institute for Mathematics and Its Applications on the University of Minnesota Twin Cities campus as part of the 1986-87 I. M. A. Pro gram on Scientific Computation. There were over 70 participants, including the eleven plenary lecturers whose contributions form the chapters of this volume. The chapters discuss a wide variety of topics in the subject area of the Workshop. Each chapter includes expository material that is especially prepared to introduce the subject to a mathematical audience interested in studying frontier areas in math ematical chemical physics, and in addition each chapter also discusses challenging problem areas where additional mathematical progress is necessary and desirable for the advancement of the field."

Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National 1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u."

The topics in this volume include the ideas of mathematicians, physicists and chemists in the area of multiparticle scattering theory. Scattering theory (or collision theory as it is often called) is a fundamental area of theory and computation in both physics and chemistry. The correct formulation of scattering theory for two-body collisions is now well worked out, but systems with three or more particles still present fundamental unmet challenges, both in the formulations of the problem and in the interpretation of computational results. A key issue in the mathematical foundations is asymptotic completeness, which says that any state of a quantum system is a superposition of bound and scattering states. Key issues on the physical side are concerned with boundary conditions, electromagnetic fields, effective potentials and resonances.

This refereed volume arose from the editors' recognition that physical scientists, engineers, and applied mathematicians are developing, in parallel, solutions to problems of parallelization. The cross-disciplinary field of scientific computation is bringing about better communication between heterogeneous computational groups, as they face this common challenge. This volume is one attempt to provide cross-disciplinary communication. Problem decomposition and the use of domain-based parallelism in computational science and engineering was the subject addressed at a workshop held at the University of Minnesota Supercomputer Institute in April 1994. The authors were subsequently able to address the relationships between their individual applications and independently developed approaches. This book is written for an interdisciplinary audience and concentrates on transferable algorithmic techniques, rather than the scientific results themselves. Cross-disciplinary editing was employed to identify jargon that needed further explanation and to ensure provision of a brief scientific background for each chapter at a tutorial level so that the physical significance of the variables is clear and correspondences between fields are visible.