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...
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, ...
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...
The topics in this volume include the ideas of mathematicians, physicists and chemists in the area of multiparticle scattering theory. Scattering theo...
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...
On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current...
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...
This IMA Volume in Mathematics and its Applications MATHEMATICAL FRONTIERS IN COMPUTATIONAL CHEMICAL PHYSICS is in part the proceedings of a workshop ...
Donald G. Truhlar W. Jeffrey Howe Anthony J. Hopfinger
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...
Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have pr...
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...
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 th...
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...
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, ...
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...
On the occasion of the 50th anniversary of the journal Theoretical Chemistry Accounts, leading researchers in theoretical chemistry present current...
