327 related articles for article (PubMed ID: 26620329)
21. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.
Peverati R; Truhlar DG
Philos Trans A Math Phys Eng Sci; 2014 Mar; 372(2011):20120476. PubMed ID: 24516178
[TBL] [Abstract][Full Text] [Related]
22. The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.
Zheng J; Zhao Y; Truhlar DG
J Chem Theory Comput; 2009 Apr; 5(4):808-21. PubMed ID: 26609587
[TBL] [Abstract][Full Text] [Related]
23. Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 May; 109(19):4388-403. PubMed ID: 16833770
[TBL] [Abstract][Full Text] [Related]
24. Density Functionals for Noncovalent Interaction Energies of Biological Importance.
Zhao Y; Truhlar DG
J Chem Theory Comput; 2007 Jan; 3(1):289-300. PubMed ID: 26627172
[TBL] [Abstract][Full Text] [Related]
25. 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.
Yang K; Zheng J; Zhao Y; Truhlar DG
J Chem Phys; 2010 Apr; 132(16):164117. PubMed ID: 20441268
[TBL] [Abstract][Full Text] [Related]
26. Accurate Diels-Alder reaction energies from efficient density functional calculations.
Mezei PD; Csonka GI; Kállay M
J Chem Theory Comput; 2015 Jun; 11(6):2879-88. PubMed ID: 26575577
[TBL] [Abstract][Full Text] [Related]
27. Density functionals for inorganometallic and organometallic chemistry.
Schultz NE; Zhao Y; Truhlar DG
J Phys Chem A; 2005 Dec; 109(49):11127-43. PubMed ID: 16331896
[TBL] [Abstract][Full Text] [Related]
28. Performance of the widely used Minnesota density functionals for the prediction of heat of formations, ionization potentials of some benchmarked first row transition metal complexes.
Shil S; Bhattacharya D; Sarkar S; Misra A
J Phys Chem A; 2013 Jun; 117(23):4945-55. PubMed ID: 23701489
[TBL] [Abstract][Full Text] [Related]
29. Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate.
Li X; Xu X; You X; Truhlar DG
J Phys Chem A; 2016 Jun; 120(23):4025-36. PubMed ID: 27191950
[TBL] [Abstract][Full Text] [Related]
30. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.
Goerigk L; Grimme S
J Chem Theory Comput; 2010 Jan; 6(1):107-26. PubMed ID: 26614324
[TBL] [Abstract][Full Text] [Related]
31. Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.
Zhao Y; Truhlar DG
J Chem Phys; 2008 May; 128(18):184109. PubMed ID: 18532801
[TBL] [Abstract][Full Text] [Related]
32. The MC-DFT approach including the SCS-MP2 energies to the new Minnesota-type functionals.
Liu PC; Hu WP
J Comput Chem; 2014 Aug; 35(21):1560-7. PubMed ID: 24923999
[TBL] [Abstract][Full Text] [Related]
33. Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models.
Sorkin A; Truhlar DG; Amin EA
J Chem Theory Comput; 2009 May; 5(5):1254-65. PubMed ID: 26609716
[TBL] [Abstract][Full Text] [Related]
34. Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.
Hao P; Sun J; Xiao B; Ruzsinszky A; Csonka GI; Tao J; Glindmeyer S; Perdew JP
J Chem Theory Comput; 2013 Jan; 9(1):355-63. PubMed ID: 26589038
[TBL] [Abstract][Full Text] [Related]
35. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
Yang K; Peverati R; Truhlar DG; Valero R
J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
[TBL] [Abstract][Full Text] [Related]
36. Hybrid Meta-Generalized Gradient Functional Modeling of Boron-Nitrogen Coordinate Covalent Bonds.
Plumley JA; Evanseck JD
J Chem Theory Comput; 2008 Aug; 4(8):1249-53. PubMed ID: 26631700
[TBL] [Abstract][Full Text] [Related]
37. Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals.
Wheeler SE; Houk KN
J Chem Theory Comput; 2010 Feb; 6(2):395-404. PubMed ID: 20305831
[TBL] [Abstract][Full Text] [Related]
38. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
39. Semiempirical double-hybrid density functional with improved description of long-range correlation.
Benighaus T; DiStasio RA; Lochan RC; Chai JD; Head-Gordon M
J Phys Chem A; 2008 Mar; 112(12):2702-12. PubMed ID: 18318517
[TBL] [Abstract][Full Text] [Related]
40. Validation study of the ability of density functionals to predict the planar-to-three-dimensional structural transition in anionic gold clusters.
Mantina M; Valero R; Truhlar DG
J Chem Phys; 2009 Aug; 131(6):064706. PubMed ID: 19691402
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]