The Resource Chemical applications of densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
Chemical applications of densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
Resource Information
The item Chemical applications of densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource) represents a specific, individual, material embodiment of a distinct intellectual or artistic creation found in University of Missouri Libraries.This item is available to borrow from 1 library branch.
Resource Information
The item Chemical applications of densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource) represents a specific, individual, material embodiment of a distinct intellectual or artistic creation found in University of Missouri Libraries.
This item is available to borrow from 1 library branch.
 Language
 eng
 Extent
 1 online resource (x, 478 pages)
 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 26, 1995."
 Contents

 Densityfunctional methods in chemistry : an overview / Brian B. Laird, Richard B. Ross, and Tom Ziegler
 Effective oneelectron potential in the KohnSham molecular orbital theory / Evert Jan Baerends, Oleg V. Gritsenko, and Robert van Leeuwen
 Conventional quantum chemical correlation energy versus densityfunctional 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 divideandconquer densityfunctional theory approach / Alain StAmant
 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 muffintin orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt, and Heiko Meider
 Structures and interaction energies of mixed dimers of NH3, H2O, and HF by HartreeFock, MøllerPlesset, and densityfunctional 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 : densityfunctional 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 densityfunctional perspective / R. Evans and R.J.F. Leote de Carvalho
 Expanded density functionals / J.K. Percus
 Geometrically based densityfunctional theory for confined fluids of asymmetric ("complex") molecules / Yaakov Rosenfeld
 Densityfunctional theory for nonuniform polyatomic fluids / E. Kierlik, S. Phan, and M.L. Rosinberg
 A densityfunctional approach to investigation of solidfluid 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
 Densityfunctional 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
 Densityfunctional theory from [hbar] = 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 densityfunctional theory : an approach based on gauge including atomic orbitals / Georg Schreckenbach, Ross M. Dickson, Yosadara RuizMorales, and Tom Ziegler
 Hybrid HartreeFock densityfunctional 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 XiaoPing Li
 A fast densityfunctional method for chemistry / XiaoPing Li, Jan Andzelm, John Harris, and Anne M. Chaka
 Densityfunctional calculations of radicals and diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles, and Christopher J. Cramer
 Densityfunctional approaches for molecular and materials design / E. Wimmer
 Densityfunctional 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 gradientcorrected density functionals / John P. Perdew, Kieron Burke, and Matthias Ernzerhof
 Isbn
 9780841215788
 Label
 Chemical applications of densityfunctional theory
 Title
 Chemical applications of densityfunctional theory
 Statement of responsibility
 Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor
 Language
 eng
 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 densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
 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 26, 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
 Densityfunctional methods in chemistry : an overview / Brian B. Laird, Richard B. Ross, and Tom Ziegler  Effective oneelectron potential in the KohnSham molecular orbital theory / Evert Jan Baerends, Oleg V. Gritsenko, and Robert van Leeuwen  Conventional quantum chemical correlation energy versus densityfunctional 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 divideandconquer densityfunctional theory approach / Alain StAmant  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 muffintin orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt, and Heiko Meider  Structures and interaction energies of mixed dimers of NH3, H2O, and HF by HartreeFock, MøllerPlesset, and densityfunctional 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 : densityfunctional 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 densityfunctional perspective / R. Evans and R.J.F. Leote de Carvalho  Expanded density functionals / J.K. Percus  Geometrically based densityfunctional theory for confined fluids of asymmetric ("complex") molecules / Yaakov Rosenfeld  Densityfunctional theory for nonuniform polyatomic fluids / E. Kierlik, S. Phan, and M.L. Rosinberg  A densityfunctional approach to investigation of solidfluid 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  Densityfunctional 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  Densityfunctional theory from [hbar] = 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 densityfunctional theory : an approach based on gauge including atomic orbitals / Georg Schreckenbach, Ross M. Dickson, Yosadara RuizMorales, and Tom Ziegler  Hybrid HartreeFock densityfunctional 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 XiaoPing Li  A fast densityfunctional method for chemistry / XiaoPing Li, Jan Andzelm, John Harris, and Anne M. Chaka  Densityfunctional calculations of radicals and diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles, and Christopher J. Cramer  Densityfunctional approaches for molecular and materials design / E. Wimmer  Densityfunctional 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 gradientcorrected 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 densityfunctional theory, Brian B. Laird, editor, Richard B. Ross, editor, Tom Ziegler, editor, (electronic resource)
 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 26, 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
 Densityfunctional methods in chemistry : an overview / Brian B. Laird, Richard B. Ross, and Tom Ziegler  Effective oneelectron potential in the KohnSham molecular orbital theory / Evert Jan Baerends, Oleg V. Gritsenko, and Robert van Leeuwen  Conventional quantum chemical correlation energy versus densityfunctional 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 divideandconquer densityfunctional theory approach / Alain StAmant  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 muffintin orbitals / Michael Springborg, Catia Arcangeli, Karla Schmidt, and Heiko Meider  Structures and interaction energies of mixed dimers of NH3, H2O, and HF by HartreeFock, MøllerPlesset, and densityfunctional 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 : densityfunctional 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 densityfunctional perspective / R. Evans and R.J.F. Leote de Carvalho  Expanded density functionals / J.K. Percus  Geometrically based densityfunctional theory for confined fluids of asymmetric ("complex") molecules / Yaakov Rosenfeld  Densityfunctional theory for nonuniform polyatomic fluids / E. Kierlik, S. Phan, and M.L. Rosinberg  A densityfunctional approach to investigation of solidfluid 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  Densityfunctional 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  Densityfunctional theory from [hbar] = 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 densityfunctional theory : an approach based on gauge including atomic orbitals / Georg Schreckenbach, Ross M. Dickson, Yosadara RuizMorales, and Tom Ziegler  Hybrid HartreeFock densityfunctional 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 XiaoPing Li  A fast densityfunctional method for chemistry / XiaoPing Li, Jan Andzelm, John Harris, and Anne M. Chaka  Densityfunctional calculations of radicals and diradicals / Myong H. Lim, Sharon E. Worthington, Frederic J. Dulles, and Christopher J. Cramer  Densityfunctional approaches for molecular and materials design / E. Wimmer  Densityfunctional 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 gradientcorrected 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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