Research Catalog

Chemical applications of density-functional theory

Title
Chemical applications of density-functional theory / Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor.
Publication
Washington, DC : American Chemical Society, 1996.

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Additional Authors
  • Laird, Brian B., 1960-
  • Ross, Richard B., 1958-
  • Ziegler, Tom, 1945-
  • American Chemical Society. Division of Physical Chemistry.
  • American Chemical Society. Division of Computers in Chemistry.
  • American Chemical Society. Meeting (209th : 1995 : Anaheim, Calif.)
Description
x, 478 pages : illustrations; 24 cm.
Series Statement
ACS symposium series, 0097-6156 ; 629
Uniform Title
ACS symposium series ; 629.
Subject
Note
  • "Developed from a symposium sponsored by the Division of Physical Chemistry and the Division of Computers in Chemistry at the 209th National Meeting of the American Chemical Society, Anaheim, California, April 2-6, 1995."
Bibliography (note)
  • Includes bibliographical references and indexes.
Contents
  • 1. Density-Functional Methods in Chemistry: An Overview / Brian B. Laird, Richard B. Ross and Tom Ziegler -- 2. Effective One-Electron Potential in the Kohn-Sham Molecular Orbital Theory / Evert Jan Baerends, Oleg V. Gritsenko and Robert van Leeuwen -- 3. Conventional Quantum Chemical Correlation Energy versus Density-Functional Correlation Energy / E. K. U. Gross, M. Petersilka and T. Grabo -- 4. Ab Initio Molecular Dynamics with the Projector Augmented Wave Method / Peter E. Blochl, Peter Margl and Karlheinz Schwarz -- 5. A Gaussian Implementation of Yang's Divide-and-Conquer Density-Functional Theory Approach / Alain St-Amant -- 6. Direct Ab Initio Dynamics Methods for Calculating Thermal Rates of Polyatomic Reactions / Thanh N. Truong, Wendell T. Duncan and Robert L. Bell --
  • 7. Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy / P. J. Stephens, F. J. Devlin, C. S. Ashvar, K. L. Bak, P. R. Taylor and M. J. Frisch -- 8. Polymers and Muffin-Tin Orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt and Heiko Meider -- 9. Structures and Interaction Energies of Mixed Dimers of NH[subscript 3], H[subscript 2]O, and HF by Hartree-Fock, Moller-Plesset, and Density-Functional Methodologies / Carlos P. Sosa, John E. Carpenter and Juan J. Novoa -- 10. Free Energy Perturbation Calculations Within Quantum Mechanical Methodologies / Robert V. Stanton, Steven L. Dixon and Kenneth M. Merz, Jr. -- 11. Analytic Second Derivatives of Molecular Energies: Density-Functional Implementation of Perturbations Due to Nuclear Displacements / Heiko Jacobsen, Attila Berces, David P. Swerhone and Tom Ziegler --
  • 12. Decay of Correlations in Bulk Fluids and at Interfaces: A Density-Functional Perspective / R. Evans and R. J. F. Leote de Carvalho -- 13. Expanded Density Functionals / J. K. Percus -- 14. Geometrically Based Density-Functional Theory for Confined Fluids of Asymmetric ("Complex") Molecules / Yaakov Rosenfeld -- 15. Density-Functional Theory for Nonuniform Polyatomic Fluids / E. Kierlik, S. Phan and M. L. Rosinberg -- 16. A Density-Functional Approach to Investigation of Solid-Fluid Interfacial Properties / D. W. M. Marr and A. P. Gast -- 17. Inhomogeneous Rotational Isomeric State Polyethylene and Alkane Systems / John D. McCoy and Shyamal K. Nath -- 18. Density Functionals for Polymers at Surfaces / William E. McMullen -- 19. Weighted Density Approximation for Polymer Melts / Arun Yethiraj -- 20. Density-Functional Theory of Quantum Freezing and the Helium Isotopes / Steven W. Rick, John D. McCoy and A. D. J. Haymet --
  • 21. Freezing of Colloidal Simple Fluids / C. F. Tejero -- 22. Density-Functional Theory from h = 0 to 1: Recent Classical and Quantum Applications to Aluminum Siting in Zeolites and the Freezing of Simple Fluids / Shepard Smithline -- 23. The Calculation of NMR Parameters by Density-Functional Theory: An Approach Based on Gauge Including Atomic Orbitals / Georg Schreckenbach, Ross M. Dickson, Yosadara Ruiz-Morales and Tom Ziegler -- 24. Hybrid Hartree-Fock Density-Functional Theory Functionals: The Adiabatic Connection Method / Jon Baker, Max Muir, Jan Andzelm and Andrew Scheiner -- 25. Copper Corrosion Mechanisms of Organopolysulfides / Anne M. Chaka, John Harris and Xiao-Ping Li -- 26. A Fast Density-Functional Method for Chemistry / Xiao-Ping Li, Jan Andzelm, John Harris and Anne M. Chaka -- 27. Density-Functional Calculations of Radicals and Diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles and Christopher J. Cramer --
  • 28. Density-Functional Approches for Molecular and Materials Design / E. Wimmer -- 29. Density-Functional Theory Studies on Beryllium Metal Fragments of 81, 87, and 93 Atoms / Richard B. Ross, C. William Kern, Shaoping Tang and Arthur J. Freeman -- 30. Local and Gradient-Corrected Density Functionals / John P. Perdew, Kieron Burke and Matthias Ernzerhof.
ISBN
0841234035
LCCN
96014753
OCLC
ocm34548965
Owning Institutions
Columbia University Libraries