EXCHANGE–CORRELATION APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORY
1995; Linguagem: Inglês
10.1142/9789812832115_0004
ISSN1793-0766
Autores ResumoAdvanced Series in Physical ChemistryModern Electronic Structure Theory, pp. 1022-1046 (1995) No AccessEXCHANGE–CORRELATION APPROXIMATIONS IN DENSITY-FUNCTIONAL THEORYAxel D. BeckeAxel D. BeckeDepartment of Chemistry, Queen's University, Kingston, Ontario, Canada K7L 3N6, Canadahttps://doi.org/10.1142/9789812832115_0004Cited by:50 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction The Kohn-Sham Formalism The Adiabatic Connection Exchange–Correlation Energy and Holes Exchange–Correlation Models Correlation in Chemical Bonds The Role of Exact Exchange (Hartree–Fock) Future Directions and Conclusions References FiguresReferencesRelatedDetailsCited By 50Computational 199 Hg NMRIrina L. Rusakova, Yuriy Yu. Rusakov and Leonid B. Krivdin5 July 2022 | Magnetic Resonance in Chemistry, Vol. 60, No. 10Quantum Chemical Approaches to the Calculation of NMR Parameters: From Fundamentals to Recent AdvancesIrina L. Rusakova5 May 2022 | Magnetochemistry, Vol. 8, No. 5Uncovering the geometrical aspects of intramolecular hydrogen bond in meta-benziporphodimethenes through molecular tailoring approachDeepali Ahluwalia, Anil Kumar, Sudhir G. Warkar, Milind M. Deshmukh and Arijit Bag1 Mar 2022 | Computational and Theoretical Chemistry, Vol. 1209Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analysesA. Dhandapani, S. Veeramanikandan, Raju Suresh Kumar, Abdulrahman I. Almansour and Natarajan Arumugam et al.1 Mar 2022 | Journal of Molecular Structure, Vol. 1251Toward the Rational Design of Chemical Formulations for EOR from Carbonates: Molecular–Level Understanding of Carbonate Wettability and its Reversal by Surfactants and IonsShixun Bai, Jan Kubelka and Mohammad Piri9 December 2021Local Interaction Signal Analysis Predicts Protein-Protein Binding AffinityRaffaele Raucci, Elodie Laine and Alessandra Carbone1 Jun 2018 | Structure, Vol. 26, No. 6Quantum Mechanical Simulations of Biopolymer Vibrational SpectraTimothy A. Keiderling28 April 2018Mechanistic Options for the Morita-Baylis-Hillman Reaction (n?→?π*)Marilia S. Santos, José Tiago M. Correia, Ana Paula L. Batista, Manoel T. Rodrigues and Ataualpa A. C. Braga et al.17 August 2016Theoretical investigation of the backbone···π and π···π stacking interactions in substituted-benzene||3-methyl-2′-deoxyadenosine: a perspective to the DNA repairHojat Samareh Delarami and Ali Ebrahimi16 December 2015 | Molecular Physics, Vol. 114, No. 6Enhancing Effects of Electron-Withdrawing Groups and Metallic Ions on Halogen Bonding in the YC 6 F 4 X···C 2 H 8 N 2 (X = Cl, Br, I; Y = F, CN, NO 2 , LiNC + , NaNC + ) ComplexNa Han, Yanli Zeng, Xiaoyan Li, Shijun Zheng and Lingpeng Meng22 November 2013 | The Journal of Physical Chemistry A, Vol. 117, No. 48Easy methods to study the smart energetic TNT/CL-20 co-crystalHuarong Li, Yuanjie Shu, Shijie Gao, Ling Chen and Qing Ma et al.17 September 2013 | Journal of Molecular Modeling, Vol. 19, No. 11Synthesis, structure, and conformational mobility of a vaulted trans-bis(o-aminophenolato)platinum(II) complexNaruyoshi Komiya, Koichi Takahashi, Tomoya Tanaka, Atsushi Yoshida and Takeshi Naota1 June 2013 | Transition Metal Chemistry, Vol. 38, No. 6Density functionals for static, dynamical, and strong correlationAxel D. Becke21 Feb 2013 | The Journal of Chemical Physics, Vol. 138, No. 7Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron DensitiesGabriele Saleh , Carlo Gatti , Leonardo Lo Presti and Julia Contreras-García4 October 2012 | Chemistry - A European Journal, Vol. 18, No. 48Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densitiesGabriele Saleh, Carlo Gatti and Leonardo Lo Presti1 Oct 2012 | Computational and Theoretical Chemistry, Vol. 998Dispersion interactions in density-functional theoryErin R. Johnson, Iain D. Mackie and Gino A. DiLabio1 Dec 2009 | Journal of Physical Organic Chemistry, Vol. 22, No. 12Modeling of a Tröger's tweezer and its complexation propertiesVáclav Parchaňský, Pavel Matějka, Bohumil Dolenský, Martin Havlík and Petr Bouř1 Sep 2009 | Journal of Molecular Structure, Vol. 934, No. 1-3Molecular AnionsJack Simons24 July 2008 | The Journal of Physical Chemistry A, Vol. 112, No. 29Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energiesPetr Daněček and Petr Bouř1 January 2007 | Journal of Computational Chemistry, Vol. 28, No. 10Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functionalP. Jeffrey Hay, Richard L. Martin, Jamal Uddin and Gustavo E. Scuseria21 Jul 2006 | The Journal of Chemical Physics, Vol. 125, No. 3A Complete Set of NMR Chemical Shifts and Spin−Spin Coupling Constants for l -Alanyl- l -alanine Zwitterion and Analysis of Its Conformational BehaviorPetr Bouř, Miloš Buděšínský, Vladimír Špirko, Josef Kapitán and Jaroslav Šebestík et al.11 November 2005 | Journal of the American Chemical Society, Vol. 127, No. 48Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materialsIonut D. Prodan, Gustavo E. Scuseria, José A. Sordo, Konstantin N. Kudin and Richard L. Martin1 Jul 2005 | The Journal of Chemical Physics, Vol. 123, No. 1Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the SpectraMarkéta Bernátková, Hana Dvořáková, Bruno Andrioletti, Vladimír Král and Petr Bouř24 May 2005 | The Journal of Physical Chemistry A, Vol. 109, No. 24Empirical solvent correction for multiple amide group vibrational modesPetr Bouř, David Michalík and Josef Kapitán8 Apr 2005 | The Journal of Chemical Physics, Vol. 122, No. 14Ab Initio Modeling of Amide I Coupling in Antiparallel β-Sheets and the Effect of 13 C Isotopic Labeling on Infrared SpectraPetr Bouř and Timothy A. Keiderling23 February 2005 | The Journal of Physical Chemistry B, Vol. 109, No. 11Insights into the Phosphoryl-Transfer Mechanism of cAMP-Dependent Protein Kinase from Quantum Chemical Calculations and Molecular Dynamics SimulationsNatalia Díaz and Martin J. Field18 December 2003 | Journal of the American Chemical Society, Vol. 126, No. 2Zn 2+ catalysed hydrolysis of β-lactams: experimental and theoretical studies on the influence of the β-lactam structureNatalia Díaz, Tomás L. Sordo, Dimas Suárez, Rosa Méndez and Javier Martín-Villacorta1 January 2004 | New J. Chem., Vol. 28, No. 1Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillinNatalia Díaz, Dimas Suárez and Tomás L. Sordo30 Nov 2003 | Journal of Computational Chemistry, Vol. 24, No. 15Surface Characterization of PBO FibersKatia Tamargo-Martínez, Silvia Villar-Rodil, Juan I. Paredes, Amelia Martínez-Alonso and Juan M. D. Tascón et al.23 October 2003 | Macromolecules, Vol. 36, No. 23Infrared Spectroscopy of Carbon Materials: A Quantum Chemical Study of Model CompoundsE. Fuente, J. A. Menéndez, M. A. Díez, D. Suárez and M. A. Montes-Morán10 June 2003 | The Journal of Physical Chemistry B, Vol. 107, No. 26Interpretation and Calculation of Spin-Hamiltonian Parameters in Transition Metal ComplexesFrank Neese and Edward I. Solomon27 January 2003Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM-1 Enzyme Complexed with BenzylpenicillinNatalia Díaz, Tomás L. Sordo, Kenneth M. Merz and Dimas Suárez24 December 2002 | Journal of the American Chemical Society, Vol. 125, No. 3Electron correlation and the self-interaction error of density functional theoryVICTOR POLO, ELFI KRAKA and DIETER CREMER10 Jun 2002 | Molecular Physics, Vol. 100, No. 11Practical failures from the inclusion of exact exchange: how much exact exchange is appropriate?GALINA ORLOVA and JOHN D. GODDARD20 Feb 2002 | Molecular Physics, Vol. 100, No. 4Influence of the self-interaction error on the structure of the DFT exchange holeVictor Polo, Jürgen Gräfenstein, Elfi Kraka and Dieter Cremer1 Feb 2002 | Chemical Physics Letters, Vol. 352, No. 5-6Theoretical Study of Ammonolysis of Monobactams: Kinetic Role of theN-Sulfonate GroupNatalia Díaz, Dimas Suárez and Tomás L. Sordo1 Jan 2002 | Helvetica Chimica Acta, Vol. 85, No. 1Density functional theory: coverage of dynamic and non-dynamic electron correlation effectsDIETER CREMER10 Dec 2001 | Molecular Physics, Vol. 99, No. 23Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase from Bacilluscereus Complexed with Benzylpenicillin and a Quantum Chemical Study of the Reaction MechanismNatalia Díaz, Dimas Suárez and Kenneth M. Merz14 September 2001 | Journal of the American Chemical Society, Vol. 123, No. 40Competition between Diradical Stepwise and Concerted Mechanisms in Chalcogeno-Diels−Alder Reactions: A Density Functional StudyGalina Orlova and John D. Goddard10 May 2001 | The Journal of Organic Chemistry, Vol. 66, No. 11NMR Shielding Calculations across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and IssuesGeorg Schreckenbach, Stephen K. Wolff and Tom Ziegler12 August 2000 | The Journal of Physical Chemistry A, Vol. 104, No. 35Performance of a new hybrid Hartree–Fock/Kohn–Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shiftsMassimiliano Bienati, Carlo Adamo and Vincenzo Barone1 Sep 1999 | Chemical Physics Letters, Vol. 311, No. 1-2A Further Study of the Products of Scandium and Dioxygen ReactionsCharles W. Bauschlicher, Mingfei Zhou, Lester Andrews, J. R. Tobias Johnson and Itai Panas et al.15 July 1999 | The Journal of Physical Chemistry A, Vol. 103, No. 28Oxidative Aromatic Substitutions: Hartree−Fock/Density Functional and ab Initio Molecular Orbital Studies of Benzene and Toluene NitrosationSergei Skokov and Ralph A. Wheeler11 May 1999 | The Journal of Physical Chemistry A, Vol. 103, No. 21On the performance of density functional theory for symmetry-breaking problemsC.David Sherrill, Michael S. Lee and Martin Head-Gordon1 Mar 1999 | Chemical Physics Letters, Vol. 302, No. 5-6Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional methodKevin S. Raymond and Ralph A. Wheeler30 Jan 1999 | Journal of Computational Chemistry, Vol. 20, No. 2Exploring the limits of gradient corrections in density functional theoryAxel D. Becke15 Jan 1999 | Journal of Computational Chemistry, Vol. 20, No. 1Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)Georg Schreckenbach, P. Jeffrey Hay and Richard L. Martin15 Jan 1999 | Journal of Computational Chemistry, Vol. 20, No. 1Theoretical Study of Stable Trans and Cis Isomers in [UO 2 (OH) 4 ] 2- Using Relativistic Density Functional TheoryGeorg Schreckenbach, P. Jeffrey Hay and Richard L. Martin7 August 1998 | Inorganic Chemistry, Vol. 37, No. 17Nature of the Transition Structure for Alkene Epoxidation by Peroxyformic Acid, Dioxirane, and Dimethyldioxirane: A Comparison of B3LYP Density Functional Theory with Higher Computational LevelsRobert D. Bach, Mikhail N. Glukhovtsev, Carlos Gonzalez, Manuel Marquez and Carlos M. Estévez et al.21 August 1997 | The Journal of Physical Chemistry A, Vol. 101, No. 34Electron Correlation Effects in MoleculesKrishnan Raghavachari and James B. Anderson1 August 1996 | The Journal of Physical Chemistry, Vol. 100, No. 31 Modern Electronic Structure TheoryMetrics History PDF download
Referência(s)