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Perspectives on Theoretical Chemistry
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 Wüllen, Dong H. Zhang
Mathematical Frontiers in Computational Chemical Physics
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. Ha...
Mathematical Frontiers in Computational Chemical Physics
Proceedings of the Workshop on Atomar and Molecular Structure and Dynamics, held June 15 - July 24, 1987, at the Institute for Mathematics and Its Applications, University of Minnesota
Theoretical Chemistry Accounts
For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Rational Drug Design
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....
Potential Energy Surfaces and Dynamics Calculations
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 powe...
Multiparticle Quantum Scattering with Applications to Nuclear, Atomic and Molecular Physics
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.
