WorldCat Identities

Truhlar, Donald G. 1944-

Overview
Works: 72 works in 192 publications in 2 languages and 3,337 library holdings
Genres: Conference papers and proceedings  Periodicals 
Roles: Author, Editor, Other, Honoree, Contributor
Classifications: QD461.5, 541
Publication Timeline
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Most widely held works about Donald G Truhlar
 
Most widely held works by Donald G Truhlar
Chemical applications of atomic and molecular electrostatic potentials : reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems by Peter Politzer( Book )

7 editions published in 1981 in English and held by 255 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( Book )

15 editions published between 1981 and 1982 in English and held by 240 WorldCat member libraries worldwide

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 powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination." However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work
Mathematical frontiers in computational chemical physics by Workshop on Atomic and Molecular Structure and Dynamics( Book )

11 editions published in 1988 in English and Undetermined and held by 220 WorldCat member libraries worldwide

Monte Carlo methods in chemical physics by David M Ferguson( Book )

7 editions published between 1999 and 2009 in English and held by 192 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 Path-Integral 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( Book )

12 editions published in 1997 in English and German and held by 157 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 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
Domain-based parallelism and problem decomposition methods in computational science and engineering by David E Keyes( Book )

15 editions published in 1995 in English and held by 122 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 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
Rational drug design by Donald G Truhlar( Book )

8 editions published in 1999 in English and held by 106 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 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
[The quantum dynamics of electronically nonadiabatic chemical reactions : final technical report] by Donald G Truhlar( Book )

2 editions published in 1993 in English and held by 77 WorldCat member libraries worldwide

Quantum tunnelling in enzyme-catalysed reactions( )

2 editions published in 2009 in English and held by 58 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 H-tunneling. 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 up-to-date 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 H-tunneling 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 H-transfers 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( Book )

4 editions published between 2000 and 2001 in English and held by 19 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 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
Perspectives on theoretical chemistry : five decades of Theoretical chemistry accounts and Theoretica chimica acta( Book )

3 editions published between 2012 and 2014 in English and held by 16 WorldCat member libraries worldwide

"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."--Back cover
Practical iterative methods for large scale computations : proceedings of the Minnesota Supercomputer Institute Workshop on Practical Iterative Methods for Large Scale Computations, Minneapolis, 23-25 October 1988 by Minnesota Supercomputer Institute Workshop on Practical Iterative Methods for Large Scale Computations( Book )

5 editions published in 1989 in English and Undetermined and held by 7 WorldCat member libraries worldwide

Ultrafast dynamics of chemical systems by Donald G Truhlar( )

1 edition published in 1994 in English and held by 0 WorldCat member libraries worldwide

This volume presents an up-to-date overview of developments in the field of ultrafast reaction dynamics in condensed phases. Thirteen contributions, written by leading experts, report on a variety of chemical phenomena studied by many different experimental and theoretical techniques. Topics discussed include ultrafast spectroscopic techniques; aspects of electron transfer reactions ranging from solvent effects; intermolecular and intramolecular systems, to dynamics at semiconductor surfaces; the dynamics of chemical systems using Raman spectroscopy; pericyclic photochemical rearrangements and photodissociation reactions; solvent--solute interaction dynamics; and chemical dynamics in clusters. Theoretical treatments of impulsive femtosecond pump-probe spectroscopy, solvation dynamics and electron transfer are presented. The field of ultrafast chemistry is growing rapidly. The works described in this volume provide an overview of many of the exciting areas currently under study. For researchers interested in up-to-date theoretical and experimental developments in ultrafast spectroscopy in chemical systems
Rational Drug Design by Willard Miller( )

1 edition published in 1999 in English and held by 0 WorldCat member libraries worldwide

Advances in chemical physics( Book )

3 editions published between 1999 and 2009 in English and held by 0 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 Path-Integral 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 Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling 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
 
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Audience level: 0.66 (from 0.60 for Structure ... to 0.99 for Truhlar, D ...)

Chemical applications of atomic and molecular electrostatic potentials : reactivity, structure, scattering, and energetics of organic, inorganic, and biological systems
Alternative Names
Donald G. Truhlar US-amerikanischer Chemiker

Donald Truhlar Amerikaans scheikundige

Donald Truhlar amerikansk kemiker

Donald Truhlar amerikansk kemist

Donald Truhlar amerikansk kjemikar

Donald Truhlar amerikansk kjemiker

Donald Truhlar chimiste américain

Truhlar, Donald G.

Truhlar, Donald Gene 1944-

Languages
English (136)

German (1)

Covers
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 29-April 2, 1998Monte Carlo methods in chemical physicsMultiparticle quantum scattering with applications to nuclear, atomic, and molecular physicsDomain-based parallelism and problem decomposition methods in computational science and engineeringRational drug designQuantum tunnelling in enzyme-catalysed reactionsTheoretical chemistry accounts : new century issue