335 related articles for article (PubMed ID: 30521343)
1. 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]
2. How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.
Karton A
J Comput Chem; 2017 Mar; 38(6):370-382. PubMed ID: 27859494
[TBL] [Abstract][Full Text] [Related]
3. Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?
Karton A
Phys Chem Chem Phys; 2024 May; 26(20):14594-14606. PubMed ID: 38738470
[TBL] [Abstract][Full Text] [Related]
4. Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids.
Tran F; Stelzl J; Blaha P
J Chem Phys; 2016 May; 144(20):204120. PubMed ID: 27250292
[TBL] [Abstract][Full Text] [Related]
5. 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; 13(14):6670-88. PubMed ID: 21384027
[TBL] [Abstract][Full Text] [Related]
6. Fullerenes Pose a Strain on Hybrid Density Functional Theory.
Karton A
J Phys Chem A; 2022 Jul; ():. PubMed ID: 35852513
[TBL] [Abstract][Full Text] [Related]
7. Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.
Karton A; Tarnopolsky A; Lamère JF; Schatz GC; Martin JM
J Phys Chem A; 2008 Dec; 112(50):12868-86. PubMed ID: 18714947
[TBL] [Abstract][Full Text] [Related]
8. Computational strategies for reactions of aggregated and solvated organolithium carbenoids.
Ramachandran B; Kharidehal P; Pratt LM; Voit S; Okeke FN; Ewan M
J Phys Chem A; 2010 Aug; 114(32):8423-33. PubMed ID: 20666488
[TBL] [Abstract][Full Text] [Related]
9. Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data.
Smith CD; Karton A
J Comput Chem; 2020 Feb; 41(4):328-339. PubMed ID: 31750964
[TBL] [Abstract][Full Text] [Related]
10. Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal Nuclei.
Schattenberg CJ; Lehmann M; Bühl M; Kaupp M
J Chem Theory Comput; 2022 Jan; 18(1):273-292. PubMed ID: 34968062
[TBL] [Abstract][Full Text] [Related]
11. Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods.
Schattenberg CJ; Kaupp M
J Chem Theory Comput; 2021 Dec; 17(12):7602-7621. PubMed ID: 34797677
[TBL] [Abstract][Full Text] [Related]
12. "Mindless" DFT Benchmarking.
Korth M; Grimme S
J Chem Theory Comput; 2009 Apr; 5(4):993-1003. PubMed ID: 26609608
[TBL] [Abstract][Full Text] [Related]
13. 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; 9(3):1368-80. PubMed ID: 26587599
[TBL] [Abstract][Full Text] [Related]
14. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures.
Karton A; Spackman PR
J Comput Chem; 2021 Aug; 42(22):1590-1601. PubMed ID: 34121198
[TBL] [Abstract][Full Text] [Related]
15. Comparative Study of Single and Double Hybrid Density Functionals for the Prediction of 3d Transition Metal Thermochemistry.
Jiang W; Laury ML; Powell M; Wilson AK
J Chem Theory Comput; 2012 Nov; 8(11):4102-11. PubMed ID: 26605577
[TBL] [Abstract][Full Text] [Related]
16. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.
Zhao Y; Ng HT; Peverati R; Truhlar DG
J Chem Theory Comput; 2012 Aug; 8(8):2824-34. PubMed ID: 26592123
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry.
Laury ML; Wilson AK
J Chem Theory Comput; 2013 Sep; 9(9):3939-46. PubMed ID: 26592389
[TBL] [Abstract][Full Text] [Related]
19. Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions.
Karton A; O'Reilly RJ; Radom L
J Phys Chem A; 2012 Apr; 116(16):4211-21. PubMed ID: 22497287
[TBL] [Abstract][Full Text] [Related]
20. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods.
Swart M; Solà M; Bickelhaupt FM
J Comput Chem; 2007 Jul; 28(9):1551-1560. PubMed ID: 17342711
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]