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Items: 1 to 20 of 97

1.

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.

Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M.

J Phys Chem Lett. 2017 Jan 5;8(1):35-40. doi: 10.1021/acs.jpclett.6b02527. Epub 2016 Dec 12.

2.

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation.

Mardirossian N, Head-Gordon M.

J Chem Phys. 2016 Jun 7;144(21):214110. doi: 10.1063/1.4952647.

3.

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional.

Mardirossian N, Head-Gordon M.

J Chem Phys. 2018 Jun 28;148(24):241736. doi: 10.1063/1.5025226.

PMID:
29960332
4.

Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V.

Mardirossian N, Head-Gordon M.

J Chem Phys. 2015 Feb 21;142(7):074111. doi: 10.1063/1.4907719.

5.
7.

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches.

Witte J, Goldey M, Neaton JB, Head-Gordon M.

J Chem Theory Comput. 2015 Apr 14;11(4):1481-92. doi: 10.1021/ct501050s.

PMID:
26574359
8.

The Performance of Density Functionals for Sulfate-Water Clusters.

Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M.

J Chem Theory Comput. 2013 Mar 12;9(3):1368-80. doi: 10.1021/ct4000235. Epub 2013 Feb 21.

PMID:
26587599
9.

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals.

Vydrov OA, Van Voorhis T.

J Chem Theory Comput. 2012 Jun 12;8(6):1929-34. doi: 10.1021/ct300081y. Epub 2012 May 16.

PMID:
26593827
10.

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions.

Aragó J, Ortí E, Sancho-García JC.

J Chem Theory Comput. 2013 Aug 13;9(8):3437-43. doi: 10.1021/ct4003527. Epub 2013 Jul 24.

PMID:
26584099
11.

Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals.

Goel H, Butler CL, Windom ZW, Rai N.

J Chem Theory Comput. 2016 Jul 12;12(7):3295-304. doi: 10.1021/acs.jctc.6b00305. Epub 2016 Jun 28.

PMID:
27295451
12.

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

Marom N, Tkatchenko A, Rossi M, Gobre VV, Hod O, Scheffler M, Kronik L.

J Chem Theory Comput. 2011 Dec 13;7(12):3944-51. doi: 10.1021/ct2005616. Epub 2011 Nov 10.

PMID:
26598340
13.

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions.

Hujo W, Grimme S.

J Chem Theory Comput. 2011 Dec 13;7(12):3866-71. doi: 10.1021/ct200644w. Epub 2011 Oct 25.

PMID:
26598333
14.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

Womack JC, Mardirossian N, Head-Gordon M, Skylaris CK.

J Chem Phys. 2016 Nov 28;145(20):204114.

PMID:
27908114
15.
16.

Density functionals with broad applicability in chemistry.

Zhao Y, Truhlar DG.

Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.

PMID:
18186612
18.

Generalized nonlocal kinetic energy density functionals based on the von Weizsäcker functional.

García-Aldea D, Alvarellos JE.

Phys Chem Chem Phys. 2012 Feb 7;14(5):1756-67. doi: 10.1039/c2cp23142e. Epub 2011 Dec 21.

PMID:
22193246
19.

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.

Goerigk L, Grimme S.

Phys Chem Chem Phys. 2011 Apr 14;13(14):6670-88. doi: 10.1039/c0cp02984j. Epub 2011 Mar 7.

PMID:
21384027
20.

Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2.

Goel H, Windom ZW, Jackson AA, Rai N.

J Comput Chem. 2018 Mar 30;39(8):397-406. doi: 10.1002/jcc.25123. Epub 2017 Nov 21.

PMID:
29164642

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