239 related articles for article (PubMed ID: 25399195)
21. A density functional theory study of the benzene-water complex.
Li S; Cooper VR; Thonhauser T; Puzder A; Langreth DC
J Phys Chem A; 2008 Sep; 112(38):9031-6. PubMed ID: 18729422
[TBL] [Abstract][Full Text] [Related]
22. Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).
Kebede GG; Spångberg D; Mitev PD; Broqvist P; Hermansson K
J Chem Phys; 2017 Feb; 146(6):064703. PubMed ID: 28201901
[TBL] [Abstract][Full Text] [Related]
23. Chemical accuracy for the van der Waals density functional.
Klimeš J; Bowler DR; Michaelides A
J Phys Condens Matter; 2010 Jan; 22(2):022201. PubMed ID: 21386245
[TBL] [Abstract][Full Text] [Related]
24. Halogen bonds with benzene: an assessment of DFT functionals.
Forni A; Pieraccini S; Rendine S; Sironi M
J Comput Chem; 2014 Feb; 35(5):386-94. PubMed ID: 24339225
[TBL] [Abstract][Full Text] [Related]
25. Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.
Carter DJ; Rohl AL
J Chem Theory Comput; 2014 Aug; 10(8):3423-37. PubMed ID: 26588311
[TBL] [Abstract][Full Text] [Related]
26. A density-functional theory-based neural network potential for water clusters including van der Waals corrections.
Morawietz T; Behler J
J Phys Chem A; 2013 Aug; 117(32):7356-66. PubMed ID: 23557541
[TBL] [Abstract][Full Text] [Related]
27. Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.
Kocman M; Jurečka P; Dubecký M; Otyepka M; Cho Y; Kim KS
Phys Chem Chem Phys; 2015 Mar; 17(9):6423-32. PubMed ID: 25655486
[TBL] [Abstract][Full Text] [Related]
28. Rationale for switching to nonlocal functionals in density functional theory.
Lazić P; Atodiresei N; Caciuc V; Brako R; Gumhalter B; Blügel S
J Phys Condens Matter; 2012 Oct; 24(42):424215. PubMed ID: 23032957
[TBL] [Abstract][Full Text] [Related]
29. Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces.
Lee K; Berland K; Yoon M; Andersson S; Schröder E; Hyldgaard P; Lundqvist BI
J Phys Condens Matter; 2012 Oct; 24(42):424213. PubMed ID: 23032859
[TBL] [Abstract][Full Text] [Related]
30. Performance of van der Waals Corrected Functionals for Guest Adsorption in the M
Vlaisavljevich B; Huck J; Hulvey Z; Lee K; Mason JA; Neaton JB; Long JR; Brown CM; Alfè D; Michaelides A; Smit B
J Phys Chem A; 2017 Jun; 121(21):4139-4151. PubMed ID: 28436661
[TBL] [Abstract][Full Text] [Related]
31. First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals.
Shepard S; Smeu M
J Chem Phys; 2019 Apr; 150(15):154702. PubMed ID: 31005078
[TBL] [Abstract][Full Text] [Related]
32. Testing several recent van der Waals density functionals for layered structures.
Björkman T
J Chem Phys; 2014 Aug; 141(7):074708. PubMed ID: 25149807
[TBL] [Abstract][Full Text] [Related]
33. Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.
Cho Y; Cho WJ; Youn IS; Lee G; Singh NJ; Kim KS
Acc Chem Res; 2014 Nov; 47(11):3321-30. PubMed ID: 25338296
[TBL] [Abstract][Full Text] [Related]
34. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms.
Lazar P; Granatier J; Klimeš J; Hobza P; Otyepka M
Phys Chem Chem Phys; 2014 Oct; 16(38):20818-27. PubMed ID: 25166887
[TBL] [Abstract][Full Text] [Related]
35. Toward Accurate Adsorption Energetics on Clay Surfaces.
Zen A; Roch LM; Cox SJ; Hu XL; Sorella S; Alfè D; Michaelides A
J Phys Chem C Nanomater Interfaces; 2016 Nov; 120(46):26402-26413. PubMed ID: 27917256
[TBL] [Abstract][Full Text] [Related]
36. Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.
Slipchenko LV; Gordon MS
J Phys Chem A; 2009 Mar; 113(10):2092-102. PubMed ID: 19072625
[TBL] [Abstract][Full Text] [Related]
37. Protonated water dimer on benzene: standing Eigen or crouching Zundel?
Wang H; Agmon N
J Phys Chem B; 2015 Feb; 119(6):2658-67. PubMed ID: 25517176
[TBL] [Abstract][Full Text] [Related]
38. 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]
39. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
Al-Hamdani YS; Ma M; Alfè D; von Lilienfeld OA; Michaelides A
J Chem Phys; 2015 May; 142(18):181101. PubMed ID: 25978876
[TBL] [Abstract][Full Text] [Related]
40. Adsorption of CO2, N2, and CH4 in Cs-exchanged chabazite: a combination of van der Waals density functional theory calculations and experiment study.
Shang J; Li G; Singh R; Xiao P; Danaci D; Liu JZ; Webley PA
J Chem Phys; 2014 Feb; 140(8):084705. PubMed ID: 24588189
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
