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article by Yan Zhao & Donald Truhlar published 14 May 2008 in Journal of Chemical Physics

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 2008 (uk) im Mai 2008 veröffentlichter wissenschaftlicher Artikel (de) article by Yan Zhao & Donald Truhlar published 14 May 2008 in Journal of Chemical Physics (en)
publication date	wds:Q57402099-FDAA6961-D7FD-440E-8531-D3ACFF1F3A0C
publication date	2008-05-14 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402099-C4B4F382-5CE4-4DA4-A138-A993D0B168C2
language of work or name	English
cites work	wds:Q57402099-05882F29-B92D-4663-A61D-66BD57506817 wds:Q57402099-108233AD-52F5-4CBE-B29A-9BAA761337E4 wds:Q57402099-1884B6D1-ED4E-4467-BC0C-46F17E105B9F wds:Q57402099-25516022-8F44-47C8-8273-04E48ABE81D7 wds:Q57402099-2B170237-2384-45F6-9D42-38DCA13AD056 wds:Q57402099-47BEDB5A-5A80-4952-A416-44F2712D3F93 wds:Q57402099-47E7F5D9-13B0-4D14-9310-E09E047A5B16 wds:Q57402099-5FB15B4C-7FC7-47A1-A473-C10F25C72769 wds:Q57402099-79FAE93F-2B17-4BFC-90FC-EE376E5788AF wds:Q57402099-7E54434A-2CFA-486C-AAD6-AB8323CFBCB7 wds:Q57402099-A411B563-088D-430A-8B80-29ADE2CA24E0 wds:Q57402099-AF16E36D-F2CE-4823-B9FB-12388BBF5D6E wds:Q57402099-DB8B5BEE-D1ED-497E-9490-1B7149D81887 wds:Q57402099-E64F444B-2051-45DA-B812-42FF59467790 wds:Q57402099-F4524BEB-C1CC-4B12-858B-0295D02B9D89 wds:Q57402099-FC1820BD-1B66-4E78-A670-C83675A2B2E2
cites work	Density Functionals with Broad Applicability in Chemistry Small Representative Benchmarks for Thermochemical Calculations Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Density-functional exchange-energy approximation with correct asymptotic behavior Generalized Gradient Approximation Made Simple A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Self-Consistent Equations Including Exchange and Correlation Effects Restoring the density-gradient expansion for exchange in solids and surfaces. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functiona Spin-density gradient expansion for the kinetic energy Assessment of Model Chemistries for Noncovalent Interactions Attractive Noncovalent Interactions in the Mechanism of Grubbs Second-Generation Ru Catalysts for Olefin Metathesis
author name string	wds:Q57402099-2AB252CF-9704-4D17-92D0-701E0F136981
author name string	Yan Zhao
rdfs:label	Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (en) Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (nl)
skos:prefLabel	Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (en) Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (nl)
name	Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (en) Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (nl)
author	wds:Q57402099-449BBC63-8D7D-4A29-890E-5226CB92F9B4
author	Donald Truhlar
title	wds:Q57402099-10B28DE3-3AAA-4096-B5E3-E70799318AF5
title	Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound (en)
page(s)	wds:Q57402099-94DB09DF-8377-4596-AF02-78FEDB407AF0
page(s)	184109
instance of	wds:Q57402099-69D869D6-827B-4220-BCF1-EE2280741EE5
instance of	scholarly article
PubMed ID	wds:Q57402099-E83B6A80-5BE8-4C53-95A2-C02A3F60DB3B
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/18532801
PubMed ID	18532801
published in	wds:Q57402099-2A02E2F2-3FCF-48D1-B22A-15DAF7C2B5C7
published in	Journal of Chemical Physics
issue	wds:Q57402099-B64EEEE4-BC6E-433A-A37A-8FF165774293
volume	wds:Q57402099-26DBC586-230A-4559-9064-F507EF2612B2
issue	18
volume	128
DOI	wds:Q57402099-5F64645F-473B-4AEC-A86A-CE6BA90F0D72
DOI	http://dx.doi.org/10.1063/1.2912068
DOI	10.1063/1.2912068
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402099
is cites work of	An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction Tests of the RPBE, revPBE, tau-HCTHhyb, omegaB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis. Density functional theory is straying from the path toward the exact functional. mBEEF: an accurate semi-local Bayesian error estimation density functional. Exchange-Correlation Functionals via Local Interpolation along the Adiabatic Connection Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr Systematic study of Au6 to Au12 gold clusters on MgO(100) F centers using density-functional theory. Assessing modern GGA functionals for solids Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional. MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals Electron correlation decides the stability of cubic versus hexagonal boron nitride Density functional theory and hydrogen bonds: are we there yet? Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters Intrinsic ferroelectric switching from first principles. Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor. Density functional study of CO and NO adsorption on Ni-doped MgO(100) Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals. A power series revisit of the PBE exchange density-functional approximation: The PBEpow model. Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules. Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy Constant pressure ab initio molecular dynamics with discrete variable representation basis sets. A first-principles study of structural and elastic properties of bulk SrRuO3. Magnetic Properties and Spontaneous Polarization of La-, Mn- and N-Doped Tetragonal BiFeO₃: A First-Principles Study. Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory. Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results. Assessments of semilocal density functionals and corrections for carbon dioxide adsorption on metal-organic frameworks

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