Coverart for item
The Resource Chemical applications of density-functional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)

Chemical applications of density-functional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)

Label
Chemical applications of density-functional theory
Title
Chemical applications of density-functional theory
Statement of responsibility
Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor
Contributor
Subject
Genre
Language
eng
Member of
Cataloging source
MUU
Illustrations
illustrations
Index
index present
LC call number
QD462.6.D46
LC item number
C48 1996b
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorDate
  • 1960-
  • 1958-
  • 1945-
  • 1995 :
http://library.link/vocab/relatedWorkOrContributorName
  • Laird, Brian B.
  • Ross, Richard B.
  • Ziegler, Tom
  • American Chemical Society
  • American Chemical Society
  • American Chemical Society
Series statement
ACS symposium series
Series volume
629
http://library.link/vocab/subjectName
Density functionals
Label
Chemical applications of density-functional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
Instantiates
Publication
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
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
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
Control code
434863507
Extent
1 online resource (x, 478 pages)
Form of item
electronic
Isbn
9780841215788
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
Specific material designation
remote
System control number
(OCoLC)434863507
Label
Chemical applications of density-functional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
Publication
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
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
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
Control code
434863507
Extent
1 online resource (x, 478 pages)
Form of item
electronic
Isbn
9780841215788
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other physical details
illustrations
Specific material designation
remote
System control number
(OCoLC)434863507

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