Chemical applications of density-functional theory : 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 /
| Corporate Authors: | , , |
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| Other Authors: | , , |
| Format: | eBook |
| Language: | English |
| Published: |
Washington, DC :
American Chemical Society,
1996.
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| Series: | ACS symposium series ;
629. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
Table of Contents:
- Density-functional methods in chemistry : an overview / Brian B. Laird, Richard B. Ross, and Tom Ziegler
- Effective one-electron potential in the Kohn-Sham molecular orbital theory / Evert Jan Baerends, Oleg V. Gritsenko, and Robert van Leeuwen
- Conventional quantum chemical correlation energy versus density-functional correlation energy / E.K.U. Gross, M. Petersilka, and T. Grabo
- Ab initio molecular dynamics with the projector augmented wave method / Peter E. Blöchl, Peter Margl, and Karlheinz Schwarz
- A Gaussian implementation of Yang's divide-and-conquer density-functional theory approach / Alain St-Amant
- Direct ab initio dynamics methods for calculating thermal rates of polyatomic reactions / Thanh N. Truong, Wendell T. Duncan, and Robert L. Bell
- 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
- Polymers and muffin-tin orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt, and Heiko Meider
- Structures and interaction energies of mixed dimers of NH₃, H₂O, and HF by Hartree-Fock, Møller-Plesset, and density-functional methodologies / Carlos P. Sosa, John E. Carpenter, and Juan J. Novoa
- Free energy perturbation calculations within quantum mechanical methodologies / Robert V. Stanton, Steven L. Dixon, and Kenneth M. Merz, Jr.
- Analytic second derivatives of molecular energies : density-functional implementation of perturbations due to nuclear displacements / Heiko Jacobsen, Attila Bérces, David P. Swerhone, and Tom Ziegler
- Decay of correlations in bulk fluids and at interfaces : a density-functional perspective / R. Evans and R.J.F. Leote de Carvalho
- Expanded density functionals / J.K. Percus
- Geometrically based density-functional theory for confined fluids of asymmetric ("complex") molecules / Yaakov Rosenfeld
- Density-functional theory for nonuniform polyatomic fluids / E. Kierlik, S. Phan, and M.L. Rosinberg
- A density-functional approach to investigation of solid-fluid interfacial properties / D.W.M. Marr and A.P. Gast
- Inhomogeneous rotational isomeric state polyethylene and alkane systems / John D. McCoy and Shyamal K. Nath
- Density functionals for polymers at surfaces / William E. McMullen
- Weighted density approximation for polymer melts / Arun Yethiraj
- Density-functional theory of quantum freezing and the helium isotopes / Steven W. Rick, John D. McCoy, and A.D.J. Haymet
- Freezing of colloidal simple fluids / C.F. Tejero
- Density-functional theory from [h-bar] = 0 to 1 : recent classical and quantum applications to aluminum siting in zeolites and the freezing of simple fluids / Shepard Smithline
- 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
- Hybrid Hartree-Fock density-functional theory functionals : the adiabatic connection method / Jon Baker, Max Muir, Jan Andzelm, and Andrew Scheiner
- Copper corrosion mechanisms of organopolysulfides / Anne M. Chaka, John Harris, and Xiao-Ping Li
- A fast density-functional method for chemistry / Xiao-Ping Li, Jan Andzelm, John Harris, and Anne M. Chaka
- Density-functional calculations of radicals and diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles, and Christopher J. Cramer
- Density-functional approaches for molecular and materials design / E. Wimmer
- 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
- Local and gradient-corrected density functionals / John P. Perdew, Kieron Burke, and Matthias Ernzerhof.