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Chemical applications of density-functional theory / |
Laird, Brian B.,; Ross, Richard B.,; Ziegler, Tom,
American Chemical Society,
Chemical applications of density-functional theory /
1. Density-Functional Methods in Chemistry: An Overview
Authors

Brian B. Laird, Richard B. Ross and Tom Ziegler

ARI Id

1675117075654_51806926

Access

Not Available Free

Table of Contents of Book
Showing 1 to 20 of 30 entries
Chapters/HeadingsAuthor(s)PagesInfo
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
Chapters/HeadingsAuthor(s)PagesInfo
Showing 1 to 20 of 30 entries
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