These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
155 related articles for article (PubMed ID: 19063542)
1. Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions. Goldfeld DA; Bochevarov AD; Friesner RA J Chem Phys; 2008 Dec; 129(21):214105. PubMed ID: 19063542 [TBL] [Abstract][Full Text] [Related]
2. Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals. Burns LA; Vázquez-Mayagoitia A; Sumpter BG; Sherrill CD J Chem Phys; 2011 Feb; 134(8):084107. PubMed ID: 21361527 [TBL] [Abstract][Full Text] [Related]
3. Localized orbital corrections for the calculation of barrier heights in density functional theory. Hall ML; Goldfeld DA; Bochevarov AD; Friesner RA J Chem Theory Comput; 2009 Nov; 5(11):2996-3009. PubMed ID: 20161583 [TBL] [Abstract][Full Text] [Related]
4. Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases. Zhao Y; Truhlar DG J Phys Chem A; 2006 Sep; 110(35):10478-86. PubMed ID: 16942053 [TBL] [Abstract][Full Text] [Related]
5. A localized orbital analysis of the thermochemical errors in hybrid density functional theory: achieving chemical accuracy via a simple empirical correction scheme. Friesner RA; Knoll EH; Cao Y J Chem Phys; 2006 Sep; 125(12):124107. PubMed ID: 17014166 [TBL] [Abstract][Full Text] [Related]
6. Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory. Amin EA; Truhlar DG J Chem Theory Comput; 2008 Jan; 4(1):75-85. PubMed ID: 26619981 [TBL] [Abstract][Full Text] [Related]
8. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error. Plumley JA; Dannenberg JJ J Comput Chem; 2011 Jun; 32(8):1519-27. PubMed ID: 21328398 [TBL] [Abstract][Full Text] [Related]
9. Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions. Wheeler SE; Moran A; Pieniazek SN; Houk KN J Phys Chem A; 2009 Sep; 113(38):10376-84. PubMed ID: 19711937 [TBL] [Abstract][Full Text] [Related]
10. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods. Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351 [TBL] [Abstract][Full Text] [Related]
11. 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]
12. Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I. Mahmood A; Longo RL Phys Chem Chem Phys; 2016 Jun; 18(25):17062-70. PubMed ID: 27299164 [TBL] [Abstract][Full Text] [Related]
13. Thermochemistry, bond energies, and internal rotor potentials of dimethyl tetraoxide. da Silva G; Bozzelli JW J Phys Chem A; 2007 Nov; 111(47):12026-36. PubMed ID: 17983209 [TBL] [Abstract][Full Text] [Related]
14. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. Bryantsev VS; Diallo MS; van Duin AC; Goddard WA J Chem Theory Comput; 2009 Apr; 5(4):1016-26. PubMed ID: 26609610 [TBL] [Abstract][Full Text] [Related]
15. Performance of SM8 on a test to predict small-molecule solvation free energies. Chamberlin AC; Cramer CJ; Truhlar DG J Phys Chem B; 2008 Jul; 112(29):8651-5. PubMed ID: 18582013 [TBL] [Abstract][Full Text] [Related]
16. Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies. Schneebeli ST; Bochevarov AD; Friesner RA J Chem Theory Comput; 2011 Mar; 7(3):658-668. PubMed ID: 22058661 [TBL] [Abstract][Full Text] [Related]
17. Localized orbital corrections for the calculation of ionization potentials and electron affinities in density functional theory. Knoll EH; Friesner RA J Phys Chem B; 2006 Sep; 110(38):18787-802. PubMed ID: 16986869 [TBL] [Abstract][Full Text] [Related]
18. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate. Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269 [TBL] [Abstract][Full Text] [Related]
19. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system. Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346 [TBL] [Abstract][Full Text] [Related]