204 related articles for article (PubMed ID: 24832251)
1. Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method.
Krishtal A; Van Alsenoy C; Geerlings P
J Chem Phys; 2014 May; 140(18):184105. PubMed ID: 24832251
[TBL] [Abstract][Full Text] [Related]
2. Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld Model.
Krishtal A; Geldof D; Vanommeslaeghe K; Alsenoy CV; Geerlings P
J Chem Theory Comput; 2012 Jan; 8(1):125-34. PubMed ID: 26592875
[TBL] [Abstract][Full Text] [Related]
3. Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.
Krishtal A; Vanommeslaeghe K; Olasz A; Veszprémi T; Van Alsenoy C; Geerlings P
J Chem Phys; 2009 May; 130(17):174101. PubMed ID: 19425763
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.
Kruse H; Grimme S
J Chem Phys; 2012 Apr; 136(15):154101. PubMed ID: 22519309
[TBL] [Abstract][Full Text] [Related]
6. Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions.
Goerigk L; Kruse H; Grimme S
Chemphyschem; 2011 Dec; 12(17):3421-33. PubMed ID: 22113958
[TBL] [Abstract][Full Text] [Related]
7. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.
DiLabio GA; Johnson ER; Otero-de-la-Roza A
Phys Chem Chem Phys; 2013 Aug; 15(31):12821-8. PubMed ID: 23803877
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. 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]
10. Subsystem-DFT potential-energy curves for weakly interacting systems.
Schlüns D; Klahr K; Mück-Lichtenfeld C; Visscher L; Neugebauer J
Phys Chem Chem Phys; 2015 Jun; 17(22):14323-41. PubMed ID: 25536412
[TBL] [Abstract][Full Text] [Related]
11. Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.
Tasinato N; Grimme S
Phys Chem Chem Phys; 2015 Feb; 17(8):5659-69. PubMed ID: 25623466
[TBL] [Abstract][Full Text] [Related]
12. Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.
Flick JC; Kosenkov D; Hohenstein EG; Sherrill CD; Slipchenko LV
J Chem Theory Comput; 2012 Aug; 8(8):2835-43. PubMed ID: 26592124
[TBL] [Abstract][Full Text] [Related]
13. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
Mackie ID; DiLabio GA
J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
[TBL] [Abstract][Full Text] [Related]
14. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.
Brandenburg JG; Alessio M; Civalleri B; Peintinger MF; Bredow T; Grimme S
J Phys Chem A; 2013 Sep; 117(38):9282-92. PubMed ID: 23947824
[TBL] [Abstract][Full Text] [Related]
15. Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set.
Kim S; Kaliszewski CM; Guidez EB; Gordon MS
J Phys Chem A; 2018 Apr; 122(16):4076-4084. PubMed ID: 29601202
[TBL] [Abstract][Full Text] [Related]
16. DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn-Sham Response Methods.
Heßelmann A
J Chem Theory Comput; 2018 Apr; 14(4):1943-1959. PubMed ID: 29566325
[TBL] [Abstract][Full Text] [Related]
17. A System-Dependent Density-Based Dispersion Correction.
Steinmann SN; Corminboeuf C
J Chem Theory Comput; 2010 Jul; 6(7):1990-2001. PubMed ID: 26615928
[TBL] [Abstract][Full Text] [Related]
18. Density functional theory based generalized effective fragment potential method.
Nguyen KA; Pachter R; Day PN
J Chem Phys; 2014 Jun; 140(24):244101. PubMed ID: 24985612
[TBL] [Abstract][Full Text] [Related]
19. Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.
Lao KU; Herbert JM
J Chem Phys; 2014 Jan; 140(4):044108. PubMed ID: 25669506
[TBL] [Abstract][Full Text] [Related]
20. Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.
Antony J; Grimme S; Liakos DG; Neese F
J Phys Chem A; 2011 Oct; 115(41):11210-20. PubMed ID: 21842894
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]