عنوان

Chemical applications of density-functional theory :

شابک

0841234035

شابک

9780841234031

شماره

b428737

عنوان اصلي

Chemical applications of density-functional theory :

نام عام مواد

[Book]

ساير اطلاعات عنواني

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 /

نام نخستين پديدآور

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

نام خاص و کميت اثر

x, 478 pages :

ساير جزييات

illustrations ;

ابعاد

24 cm

عنوان فروست

ACS symposium series,

مشخصه جلد

629

شاپا ي ISSN فروست

0097-6156 ;

متن يادداشت

Includes bibliographical references and indexes

متن يادداشت

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

بدون عنوان

0

موضوع مستند نشده

Density functionals, Congresses

موضوع مستند نشده

Fonctionnelles densité - Congrès

موضوع مستند نشده

X500

شماره

ويراست

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

Laird, Brian B.,1960-

مستند نام اشخاص تاييد نشده

Ross, Richard B.,1958-

مستند نام اشخاص تاييد نشده

Ziegler, Tom,1945-

مستند نام تنالگان تاييد نشده

American Chemical Society., Division of Computers in Chemistry

مستند نام تنالگان تاييد نشده

American Chemical Society., Division of Physical Chemistry

مستند نام تنالگان تاييد نشده

American Chemical Society., Meeting(209th :1995 :, Anaheim, Calif.)

تاريخ عمليات

20160712061559.0

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y