Truhlar, Donald G. 1944Overview
Publication Timeline
Most widely held works by
Donald G Truhlar
Structure and reactivity in aqueous solution : characterization of chemical and biological systems : developed from a symposium sponsored by the Division of Physical Chemistry at the 207th national meeting of the American Chemical Society, San Diego, California, March 1318, 1994
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3 editions published in 1994 in English and held by 347 WorldCat member libraries worldwide
Supercomputer research in chemistry and chemical engineering : developed from a symposium sponsored by the Division of Industrial and Engineering Chemistry of the American Chemical Society, the Minnoeota Supercomputer Institute, Cray Research Inc., and ETA Systems Inc. at the Industrial and Engineering Chemistry Winter Symposium, Minneapolis, Minnesota, March 1617, 1987
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8 editions published in 1987 in English and held by 342 WorldCat member libraries worldwide
Resonances in electronmolecule scattering, van der Waals complexes, and reactive chemical dynamics : based on a symposium sponsored by the Division of Physical Chemistry at the 187th meeting of the American Chemical Society, St. Louis, Missouri, April 912, 1984
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2 editions published in 1984 in English and held by 329 WorldCat member libraries worldwide
Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29April 2, 1998
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9 editions published in 1999 in English and held by 285 WorldCat member libraries worldwide
Chemical applications of atomic and molecular electrostatic potentials : reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems
by Peter Politzer
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5 editions published in 1981 in English and held by 272 WorldCat member libraries worldwide
Potential energy surfaces and dynamics calculations for chemical reactions and molecular energy transfer
by Symposium on Potential Energy Surfaces and Dynamics Calculations
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13 editions published between 1981 and 1982 in English and held by 248 WorldCat member libraries worldwide
Mathematical frontiers in computational chemical physics
by Workshop on atomic and molecular structure and dynamics
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7 editions published in 1988 in English and Undetermined and held by 211 WorldCat member libraries worldwide
Monte Carlo methods in chemical physics
by David M Ferguson
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6 editions published between 1999 and 2009 in English and held by 201 WorldCat member libraries worldwide In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M.P. Nightingale and C.J. Umrigar Adaptive PathIntegral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carl
Multiparticle quantum scattering with applications to nuclear, atomic, and molecular physics
by Donald G Truhlar
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6 editions published in 1997 in English and German and held by 163 WorldCat member libraries worldwide 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 twobody 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
Domainbased parallelism and problem decomposition methods in computational science and engineering
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11 editions published in 1995 in English and held by 138 WorldCat member libraries worldwide 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 crossdisciplinary 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 crossdisciplinary communication. Problem decomposition and the use of domainbased 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. Crossdisciplinary 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
Rational drug design
by Donald G Truhlar
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Book
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8 editions published in 1999 in English and held by 121 WorldCat member libraries worldwide 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 highprofile topics in computerassisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptorbased applications such as binding energy approximations, molecular docking, and de novo design; nonreceptorbased applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; nonlinear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing
[The quantum dynamics of electronically nonadiabatic chemical reactions final technical report]
by Donald G Truhlar
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Book
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1 edition published in 1993 in English and held by 72 WorldCat member libraries worldwide
Advances in chemical physics
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1 edition published in 1999 in English and held by 53 WorldCat member libraries worldwide
Quantum tunnelling in enzymecatalysed reactions
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2 editions published in 2009 in English and held by 48 WorldCat member libraries worldwide This accessible introduction to modern theories of enzyme catalysis presents the latest methods for studying quantum tunnelling in biological systems, In recent years, there has been an explosion in knowledge and research associated with the field of enzyme catalysis and Htunneling. Rich in its breath and depth, this introduction to modern theories and methods of study is suitable for experienced researchers those new to the subject. Edited by two leading experts, and bringing together the foremost practitioners in the field, this uptodate account of a rapidly developing field sits at the interface between biology, chemistry and physics. It covers computational, kinetic and structural analysis of tunnelling and the synergy in combining these methods (with a major focus on Htunneling reactions in enzyme systems). The book starts with a brief overview of proton and electron transfer history by Nobel Laureate, Rudolph A. Marcus. The reader is then guided through chapters covering almost every aspect of reactions in enzyme catalysis ranging from descriptions of the relevant quantum theory and quantum/classical theoretical methodology to the description of experimental results. The theoretical interpretation of these large systems includes both quantum mechanical and statistical mechanical computations, as well as simple more approximate models. Most of the chapters focus on enzymatic catalysis of hydride, proton and H" transfer, an example of the latter being proton coupled electron transfer. There is also a chapter on electron transfer in proteins. This is timely since the theoretical framework developed fifty years ago for treating electron transfers has now been adapted to Htransfers and electron transfers in proteins. Accessible in style, this book is suitable for a wide audience but will be particularly useful to advanced level undergraduates, postgraduates and early postdoctoral workers
Theoretical chemistry accounts : new century issue
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3 editions published between 2000 and 2001 in English and held by 29 WorldCat member libraries worldwide 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 twentyfirst century. Sixtysix such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and rereading of the original publications, the publisher decided to reprint a special edition of the issue
Resonances in electronmolecule scattering, van der Waals complexes, and reactive chemical dynamics
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Book
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7 editions published in 1984 in English and German and held by 13 WorldCat member libraries worldwide
Structure and reactivity in aqueous solution : characterization of chemical and biological systems
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Book
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6 editions published in 1994 in English and held by 12 WorldCat member libraries worldwide
Practical iterative methods for large scale computations : proceedings
by WORKSHOP ON PRACTICAL ITERATIVE METHODS FOR LARGE SCALE COMPUTATION
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2 editions published in 1989 in English and held by 5 WorldCat member libraries worldwide
Transition state catalysis in computational chemistry : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29April 2, 1998
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Book
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1 edition published in 1999 in English and held by 4 WorldCat member libraries worldwide
Advances in Chemical Physics, Monte Carlo Methods in Chemical Physics
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2 editions published in 2009 in English and held by 4 WorldCat member libraries worldwide In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive PathIntegral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and MinhHong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated AnnealingOptimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo ThermodynamicScaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman more
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Associated Subjects
Atomic theory Canada CatalysisComputer simulation Chemical reactions Chemistry Chemistry, Physical and theoretical Chemistry, Physical and theoreticalMathematics ChemistryData processing ChemistryMathematics Collisional excitation Computeraided design Computer scienceMathematics Computer simulation DrugsDesign DrugsDesignComputer simulation Excited state chemistry Manybody problem Mathematical physics Mathematical physicsAsymptotic theory Mathematics Molecular dynamics Molecular theory Molecules Monte Carlo method Multiple scattering (Physics) Numerical analysis Parallel processing (Electronic computers) Physical organic chemistry Physics Potential energy surfaces Potential theory (Mathematics) QSAR (Biochemistry) Quantum chemistry Quantum theory Scientists Solution (Chemistry) Supercomputers United States Van der Waals forces

Alternative Names
Truhlar, Donald G.
Truhlar, Donald Gene 1944
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