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.
274 related articles for article (PubMed ID: 28211697)
1. Benchmarking Density Functionals for Chemical Bonds of Gold. Kepp KP J Phys Chem A; 2017 Mar; 121(9):2022-2034. PubMed ID: 28211697 [TBL] [Abstract][Full Text] [Related]
2. Performance of Density Functional Theory for Transition Metal Oxygen Bonds. Moltved KA; Kepp KP Chemphyschem; 2019 Dec; 20(23):3210-3220. PubMed ID: 31596037 [TBL] [Abstract][Full Text] [Related]
3. An assessment of density functionals for predicting CO Lee JH; Hyldgaard P; Neaton JB J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296 [TBL] [Abstract][Full Text] [Related]
4. Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional. Siig OS; Kepp KP J Phys Chem A; 2018 Apr; 122(16):4208-4217. PubMed ID: 29630380 [TBL] [Abstract][Full Text] [Related]
5. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl). Pandey KK; Patidar P; Patidar SK; Vishwakarma R Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():846-55. PubMed ID: 25014545 [TBL] [Abstract][Full Text] [Related]
6. Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods. Liu Y; Zhao J; Li F; Chen Z J Comput Chem; 2013 Jan; 34(2):121-31. PubMed ID: 22949382 [TBL] [Abstract][Full Text] [Related]
7. Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(η(5)-C5H5)(CO)2M≡EN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study. Pandey KK; Patidar P; Bariya PK; Patidar SK; Vishwakarma R Dalton Trans; 2014 Jul; 43(26):9955-67. PubMed ID: 24850167 [TBL] [Abstract][Full Text] [Related]
8. New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals. Weymuth T; Couzijn EP; Chen P; Reiher M J Chem Theory Comput; 2014 Aug; 10(8):3092-103. PubMed ID: 26588280 [TBL] [Abstract][Full Text] [Related]
9. A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters. Seeger ZL; Izgorodina EI J Chem Theory Comput; 2020 Oct; 16(10):6735-6753. PubMed ID: 32865998 [TBL] [Abstract][Full Text] [Related]
10. Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose? Kang R; Chen H; Shaik S; Yao J J Chem Theory Comput; 2011 Dec; 7(12):4002-11. PubMed ID: 26598346 [TBL] [Abstract][Full Text] [Related]
11. Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes. Janesko BG J Chem Theory Comput; 2010 Jun; 6(6):1825-33. PubMed ID: 26615842 [TBL] [Abstract][Full Text] [Related]
13. The Metal Hydride Problem of Computational Chemistry: Origins and Consequences. Moltved KA; Kepp KP J Phys Chem A; 2019 Apr; 123(13):2888-2900. PubMed ID: 30884233 [TBL] [Abstract][Full Text] [Related]
14. 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]
15. Accurate experimental and theoretical enthalpies of association of TiCl Credendino R; Minenkov Y; Liguori D; Piemontesi F; Melchior A; Morini G; Tolazzi M; Cavallo L Phys Chem Chem Phys; 2017 Oct; 19(39):26996-27006. PubMed ID: 28956566 [TBL] [Abstract][Full Text] [Related]
16. Theoretical Study of Spin Crossover in 30 Iron Complexes. Kepp KP Inorg Chem; 2016 Mar; 55(6):2717-27. PubMed ID: 26913489 [TBL] [Abstract][Full Text] [Related]
17. 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]
18. Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study. de Jong GT; Bickelhaupt FM J Phys Chem A; 2005 Oct; 109(42):9685-99. PubMed ID: 16866421 [TBL] [Abstract][Full Text] [Related]
19. 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; 7(12):3944-51. PubMed ID: 26598340 [TBL] [Abstract][Full Text] [Related]
20. Performance of DFT for C Karton A; Waite SL; Page AJ J Phys Chem A; 2019 Jan; 123(1):257-266. PubMed ID: 30521343 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]