Title: Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions Author(s): ZHAO, Y; SCHULTZ, NE; TRUHLAR, DG Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 2 Issue: 2 Pages: 364-382 Published: MAR-APR 2006 Times Cited: 488 DOI: 10.1021/ct0502763
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Title: Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions Author(s): ZHAO, Y; TRUHLAR, DG Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 33 Pages: 6908-6918 Published: AUG 19 2004 Times Cited: 469 DOI: 10.1021/jp048147q
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Title: Density functionals with broad applicability in chemistry Author(s): ZHAO, Y; TRUHLAR, DG Source: ACCOUNTS OF CHEMICAL RESEARCH Volume: 41 Issue: 2 Pages: 157-167 Published: FEB 2008 Times Cited: 395 DOI: 10.1021/ar700111a
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03-Aug-08
4.
Title: 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-class functionals and 12 other fun ... Author(s): ZHAO, Y; TRUHLAR, DG Source: THEORETICAL CHEMISTRY ACCOUNTS Volume: 120 Issue: 1-3 Pages: 215-241 Published: MAY 2008 Times Cited: 331 DOI: 10.1007/s00214-007-0310-x
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Title: Benchmark databases for nonbonded interactions and their use to test density functional theory Author(s): ZHAO, Y; TRUHLAR, DG Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 1 Issue: 3 Pages: 415-432 Published: MAY-JUN 2005 Times Cited: 286 DOI: 10.1021/ct049851d
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Title: Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions Author(s): ZHAO, Y; TRUHLAR, DG Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 25 Pages: 5656-5667 Published: JUN 30 2005 Times Cited: 247 DOI: 10.1021/jp050536c
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7.
Title: Development and assessment of a new hybrid density functional model for thermochemical kinetics Author(s): ZHAO, Y; LYNCH, BJ; TRUHLAR, DG Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 108 Issue: 14 Pages: 2715-2719 Published: APR 8 2004 Times Cited: 242 DOI: 10.1021/jp049908s
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Title: Effectiveness of diffuse basis functions for calculating relative energies by density functional theory Author(s): LYNCH, BJ; ZHAO, Y; TRUHLAR, DG Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 107 Issue: 9 Pages: 1384-1388 Published: MAR 6 2003 Times Cited: 225 DOI: 10.1021/jp0215901
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9.
Title: Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods Author(s): ZHAO, Y; GONZALEZ-GARCIA, N; TRUHLAR, DG Source: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 109 Issue: 9 Pages: 2012-2018 Published: MAR 10 2005 Times Cited: 196 DOI: 10.1021/jp045141s
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10.
Title: A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Author(s): ZHAO, Y; TRUHLAR, DG Source: JOURNAL OF CHEMICAL PHYSICS Volume: 125 Issue: 19 Pages: - Published: NOV 21 2006 Times Cited: 155 DOI: 10.1063/1.2370993
