725 related articles for article (PubMed ID: 22006277)
1. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties.
Fernández EM; Balbás LC
Phys Chem Chem Phys; 2011 Dec; 13(46):20863-70. PubMed ID: 22006277
[TBL] [Abstract][Full Text] [Related]
2. Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface.
Mura M; Gulans A; Thonhauser T; Kantorovich L
Phys Chem Chem Phys; 2010 May; 12(18):4759-67. PubMed ID: 20428556
[TBL] [Abstract][Full Text] [Related]
3. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
Göltl F; Grüneis A; Bučko T; Hafner J
J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
[TBL] [Abstract][Full Text] [Related]
4. Test of a nonempirical density functional: short-range part of the van der Waals interaction in rare-gas dimers.
Tao J; Perdew JP
J Chem Phys; 2005 Mar; 122(11):114102. PubMed ID: 15836196
[TBL] [Abstract][Full Text] [Related]
5. Water monomer interaction with gold nanoclusters from van der Waals density functional theory.
Xue Y
J Chem Phys; 2012 Jan; 136(2):024702. PubMed ID: 22260605
[TBL] [Abstract][Full Text] [Related]
6. Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions.
Amft M; Lebègue S; Eriksson O; Skorodumova NV
J Phys Condens Matter; 2011 Oct; 23(39):395001. PubMed ID: 21891833
[TBL] [Abstract][Full Text] [Related]
7. Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.
Göltl F; Hafner J
J Chem Phys; 2011 Feb; 134(6):064102. PubMed ID: 21322656
[TBL] [Abstract][Full Text] [Related]
8. Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers.
Kelkkanen AK; Lundqvist BI; Nørskov JK
J Chem Phys; 2009 Jul; 131(4):046102. PubMed ID: 19655929
[TBL] [Abstract][Full Text] [Related]
9. Density, structure, and dynamics of water: the effect of van der Waals interactions.
Wang J; Román-Pérez G; Soler JM; Artacho E; Fernández-Serra MV
J Chem Phys; 2011 Jan; 134(2):024516. PubMed ID: 21241129
[TBL] [Abstract][Full Text] [Related]
10. CO2 capture by metal-organic frameworks with van der Waals density functionals.
Poloni R; Smit B; Neaton JB
J Phys Chem A; 2012 May; 116(20):4957-64. PubMed ID: 22519821
[TBL] [Abstract][Full Text] [Related]
11. A van der Waals density functional study of ice Ih.
Hamada I
J Chem Phys; 2010 Dec; 133(21):214503. PubMed ID: 21142304
[TBL] [Abstract][Full Text] [Related]
12. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions.
Shimojo F; Wu Z; Nakano A; Kalia RK; Vashishta P
J Chem Phys; 2010 Mar; 132(9):094106. PubMed ID: 20210388
[TBL] [Abstract][Full Text] [Related]
13. Effect of dispersion correction on the Au(1 1 1)-H2O interface: a first-principles study.
Nadler R; Sanz JF
J Chem Phys; 2012 Sep; 137(11):114709. PubMed ID: 22998283
[TBL] [Abstract][Full Text] [Related]
14. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set.
Vydrov OA; Wu Q; Van Voorhis T
J Chem Phys; 2008 Jul; 129(1):014106. PubMed ID: 18624469
[TBL] [Abstract][Full Text] [Related]
15. Structural evolution of amino acid crystals under stress from a non-empirical density functional.
Sabatini R; Küçükbenli E; Kolb B; Thonhauser T; de Gironcoli S
J Phys Condens Matter; 2012 Oct; 24(42):424209. PubMed ID: 23032667
[TBL] [Abstract][Full Text] [Related]
16. CO
Muttaqien F; Hamamoto Y; Hamada I; Inagaki K; Shiozawa Y; Mukai K; Koitaya T; Yoshimoto S; Yoshinobu J; Morikawa Y
J Chem Phys; 2017 Sep; 147(9):094702. PubMed ID: 28886627
[TBL] [Abstract][Full Text] [Related]
17. van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces.
Dabaghmanesh S; Neyts EC; Partoens B
Phys Chem Chem Phys; 2016 Aug; 18(33):23139-46. PubMed ID: 27494541
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. Observation of earlier two-to-three dimensional structural transition in gold cluster anions by isoelectronic substitution: MAu(n)(-) (n=8-11; M=Ag,Cu).
Wang LM; Pal R; Huang W; Zeng XC; Wang LS
J Chem Phys; 2010 Mar; 132(11):114306. PubMed ID: 20331296
[TBL] [Abstract][Full Text] [Related]
20. Structures of neutral and anionic Au(16) clusters revisited.
Chen G; Wang Q; Sun Q; Kawazoe Y; Jena P
J Chem Phys; 2010 May; 132(19):194306. PubMed ID: 20499962
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]