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" Chemical applications of density-functional theory : "
Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor
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BL
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| Record Number
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599518
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b428737
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| Title & Author
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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 /\ Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor
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| Series Statement
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ACS symposium series,; 629
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x, 478 pages :: illustrations ;; 24 cm
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| ISBN
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0841234035
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: 9780841234031
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| Bibliographies/Indexes
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Includes bibliographical references and indexes
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| Contents
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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
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| Subject
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Density functionals, Congresses
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Fonctionnelles densité - Congrès
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| Dewey Classification
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541.2/8
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| LC Classification
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QD462.6.D46C48 1996
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| Added Entry
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Laird, Brian B.,1960-
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Ross, Richard B.,1958-
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Ziegler, Tom,1945-
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| Added Entry
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American Chemical Society., Division of Physical Chemistry
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American Chemical Society., Division of Computers in Chemistry
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American Chemical Society., Meeting(209th :1995 :, Anaheim, Calif.)
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