201 related articles for article (PubMed ID: 23379303)
1. The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule.
Fogueri UR; Kozuch S; Karton A; Martin JM
J Phys Chem A; 2013 Mar; 117(10):2269-77. PubMed ID: 23379303
[TBL] [Abstract][Full Text] [Related]
2. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.
Kesharwani MK; Karton A; Martin JM
J Chem Theory Comput; 2016 Jan; 12(1):444-54. PubMed ID: 26653705
[TBL] [Abstract][Full Text] [Related]
3. Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds.
Kozuch S; Bachrach SM; Martin JM
J Phys Chem A; 2014 Jan; 118(1):293-303. PubMed ID: 24328111
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Performance of ab initio and density functional methods for conformational equilibria of C(n)H(2n+2) alkane isomers (n = 4-8).
Gruzman D; Karton A; Martin JM
J Phys Chem A; 2009 Oct; 113(43):11974-83. PubMed ID: 19795892
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Calculations on noncovalent interactions and databases of benchmark interaction energies.
Hobza P
Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
[TBL] [Abstract][Full Text] [Related]
8. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.
Brauer B; Kesharwani MK; Kozuch S; Martin JM
Phys Chem Chem Phys; 2016 Aug; 18(31):20905-25. PubMed ID: 26950084
[TBL] [Abstract][Full Text] [Related]
9. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
Jurecka P; Cerný J; Hobza P; Salahub DR
J Comput Chem; 2007 Jan; 28(2):555-69. PubMed ID: 17186489
[TBL] [Abstract][Full Text] [Related]
10. Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H
Beckett D; El-Baba TJ; Clemmer DE; Raghavachari K
J Chem Theory Comput; 2018 Oct; 14(10):5406-5418. PubMed ID: 30192543
[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. Ion-pair binding energies of ionic liquids: can DFT compete with ab initio-based methods?
Izgorodina EI; Bernard UL; MacFarlane DR
J Phys Chem A; 2009 Jun; 113(25):7064-72. PubMed ID: 19462960
[TBL] [Abstract][Full Text] [Related]
13. Density functional theory and hydrogen bonds: are we there yet?
Boese AD
Chemphyschem; 2015 Apr; 16(5):978-85. PubMed ID: 25688988
[TBL] [Abstract][Full Text] [Related]
14. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.
Kozuch S; Martin JM
Phys Chem Chem Phys; 2011 Dec; 13(45):20104-7. PubMed ID: 21993810
[TBL] [Abstract][Full Text] [Related]
15. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[TBL] [Abstract][Full Text] [Related]
16. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
Schwabe T; Grimme S
Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.
Schwabe T; Grimme S
Phys Chem Chem Phys; 2007 Jul; 9(26):3397-406. PubMed ID: 17664963
[TBL] [Abstract][Full Text] [Related]
19. Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions.
Shamov GA; Budzelaar PH; Schreckenbach G
J Chem Theory Comput; 2010 Feb; 6(2):477-90. PubMed ID: 26617303
[TBL] [Abstract][Full Text] [Related]
20. Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.
Mládek A; Krepl M; Svozil D; Cech P; Otyepka M; Banáš P; Zgarbová M; Jurečka P; Sponer J
Phys Chem Chem Phys; 2013 May; 15(19):7295-310. PubMed ID: 23575975
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
