117 related articles for article (PubMed ID: 38738470)
1. 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]
2. 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]
3. "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]
4. 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]
5. 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]
6. 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]
7. 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]
8. A critical comparison of CH⋯π
Herman KM; Aprà E; Xantheas SS
Phys Chem Chem Phys; 2023 Feb; 25(6):4824-4838. PubMed ID: 36692338
[TBL] [Abstract][Full Text] [Related]
9. A comprehensive benchmark investigation of quantum chemical methods for carbocations.
de Oliveira MT; Alves JMA; Vrech NL; Braga AAC; Barboza CA
Phys Chem Chem Phys; 2023 Jan; 25(3):1903-1922. PubMed ID: 36541431
[TBL] [Abstract][Full Text] [Related]
10. W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.
Karton A; Sylvetsky N; Martin JML
J Comput Chem; 2017 Sep; 38(24):2063-2075. PubMed ID: 28675494
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Structure and dynamics of liquid water from
Villard J; Bircher MP; Rothlisberger U
Chem Sci; 2024 Mar; 15(12):4434-4451. PubMed ID: 38516095
[TBL] [Abstract][Full Text] [Related]
13. Benchmark of density functional theory methods for the study of organic polysulfides.
Sharma J; Champagne PA
J Comput Chem; 2022 Dec; 43(32):2131-2138. PubMed ID: 36169869
[TBL] [Abstract][Full Text] [Related]
14. Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.
Steinmetz M; Grimme S
ChemistryOpen; 2013 Jun; 2(3):115-24. PubMed ID: 24551548
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.
de Azevedo Santos L; Ramalho TC; Hamlin TA; Bickelhaupt FM
J Comput Chem; 2021 Apr; 42(10):688-698. PubMed ID: 33543482
[TBL] [Abstract][Full Text] [Related]
17. Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules.
Domagała M; Jabłoński M; Dubis AT; Zabel M; Pfitzner A; Palusiak M
Int J Mol Sci; 2022 Nov; 23(23):. PubMed ID: 36499046
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction.
Pliego JR
Phys Chem Chem Phys; 2020 May; 22(20):11529-11536. PubMed ID: 32393952
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]