Thom H. Dunning, Jr.

Thom H. Dunning, Jr.
Author: Angela K. Wilson
Publisher: Springer
Total Pages: 350
Release: 2015-05-04
Genre: Science
ISBN: 3662470519

In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Methods of Electronic Structure Theory

Methods of Electronic Structure Theory
Author: Henry F. Schaefer
Publisher: Springer Science & Business Media
Total Pages: 476
Release: 2013-06-29
Genre: Science
ISBN: 1475708874

These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

Advances in Molecular Vibrations and Collision Dynamics

Advances in Molecular Vibrations and Collision Dynamics
Author:
Publisher: Elsevier
Total Pages: 473
Release: 1998-09-25
Genre: Science
ISBN: 0080560792

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.

Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology

Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology
Author: National Research Council
Publisher: National Academies Press
Total Pages: 235
Release: 1999-10-01
Genre: Mathematics
ISBN: 0309065771

The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.

Research Teams and Partnerships

Research Teams and Partnerships
Author: National Research Council
Publisher: National Academies Press
Total Pages: 158
Release: 2000-01-03
Genre: Science
ISBN: 0309172292

The third workshop of the Chemical Sciences Roundtable, Research Teams and Partnerships was held in Irvine, California, on May 2-3, 1999. The presentations and discussions at the workshop considered the current status of research partnerships in the chemical sciences and methods to improve the ability to form and maximize such collaborations. This volume presents the results of that workshop.

Advances in Inorganic Chemistry

Advances in Inorganic Chemistry
Author: Rudi van Eldik
Publisher: Elsevier
Total Pages: 285
Release: 2004-08-05
Genre: Science
ISBN: 008049367X

Advances in Inorganic Chemistry presents timely, informative and comprehensive reviews of the current progress in all areas within inorganic chemistry ranging from bio-inorganic to solid state studies. This acclaimed serial features reviews written by experts in the area and is an indispensable reference to advanced researchers. Each volume of Advances in Inorganic Chemistry contains an index, and each chapter is fully referenced. - The latest volume in this highly successful series is dedicated to redox-active metal complexes - Comprehensive reviews written by leading experts in the field - An indispensable reference to advanced researchers

Assessing the Value of Research in the Chemical Sciences

Assessing the Value of Research in the Chemical Sciences
Author: Chemical Sciences Roundtable
Publisher: National Academies Press
Total Pages: 138
Release: 1998-11-13
Genre: Science
ISBN: 0309519764

This book captures the messages from a workshop that brought together research managers from government, industry, and academia to review and discuss the mechanisms that have been proposed or used to assess the value of chemical research. The workshop focused on the assessment procedures that have been or will be established within the various organizations that carry out or fund research activities, with particular attention to the Government Performance and Results Act (GPRA). The book presents approaches and ideas from leaders in each area that were intended to identify new and useful ways of assessing the value and potential impact of research activities.

Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

Advanced Theories and Computational Approaches to the Electronic Structure of Molecules
Author: C.E. Dykstra
Publisher: Springer Science & Business Media
Total Pages: 241
Release: 2012-12-06
Genre: Science
ISBN: 940096451X

That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.

Information and Communications

Information and Communications
Author: National Research Council
Publisher: National Academies Press
Total Pages: 208
Release: 2003-11-28
Genre: Computers
ISBN: 030908721X

Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.