134 related articles for article (PubMed ID: 25978876)
1. 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]
2. Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding.
Al-Hamdani YS; Alfè D; von Lilienfeld OA; Michaelides A
J Chem Phys; 2014 Nov; 141(18):18C530. PubMed ID: 25399195
[TBL] [Abstract][Full Text] [Related]
3. The interaction between hexagonal boron nitride and water from first principles.
Wu Y; Wagner LK; Aluru NR
J Chem Phys; 2015 Jun; 142(23):234702. PubMed ID: 26093568
[TBL] [Abstract][Full Text] [Related]
4. Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study.
Ponce-Pérez R; Cocoletzi GH; Takeuchi N
J Mol Model; 2017 Nov; 23(12):359. PubMed ID: 29185121
[TBL] [Abstract][Full Text] [Related]
5. Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.
Ma J; Michaelides A; Alfè D
J Chem Phys; 2011 Apr; 134(13):134701. PubMed ID: 21476763
[TBL] [Abstract][Full Text] [Related]
6. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
Al-Hamdani YS; Rossi M; Alfè D; Tsatsoulis T; Ramberger B; Brandenburg JG; Zen A; Kresse G; Grüneis A; Tkatchenko A; Michaelides A
J Chem Phys; 2017 Jul; 147(4):044710. PubMed ID: 28764374
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride.
Novotný M; Dubecký M; Karlický F
J Comput Chem; 2024 Jan; 45(2):115-121. PubMed ID: 37737623
[TBL] [Abstract][Full Text] [Related]
9. Adsorption of nucleobase pairs on hexagonal boron nitride sheet: hydrogen bonding versus stacking.
Ding N; Chen X; Wu CM; Li H
Phys Chem Chem Phys; 2013 Jul; 15(26):10767-76. PubMed ID: 23689542
[TBL] [Abstract][Full Text] [Related]
10. Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations.
Kanai Y; Takeuchi N
J Chem Phys; 2009 Dec; 131(21):214708. PubMed ID: 19968361
[TBL] [Abstract][Full Text] [Related]
11. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.
Santra B; Michaelides A; Fuchs M; Tkatchenko A; Filippi C; Scheffler M
J Chem Phys; 2008 Nov; 129(19):194111. PubMed ID: 19026049
[TBL] [Abstract][Full Text] [Related]
12. Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?
Kang SH; Kim G; Kwon YK
Phys Chem Chem Phys; 2015 Feb; 17(7):5072-7. PubMed ID: 25597425
[TBL] [Abstract][Full Text] [Related]
13. Hexagonal boron nitride and water interaction parameters.
Wu Y; Wagner LK; Aluru NR
J Chem Phys; 2016 Apr; 144(16):164118. PubMed ID: 27131542
[TBL] [Abstract][Full Text] [Related]
14. Defect-Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets.
Shakourian-Fard M; Heydari H; Kamath G
Chemphyschem; 2017 Sep; 18(17):2328-2335. PubMed ID: 28632959
[TBL] [Abstract][Full Text] [Related]
15. Quantum Monte Carlo investigations of adsorption energetics on graphene.
Hsing CR; Wei CM; Chou MY
J Phys Condens Matter; 2012 Oct; 24(39):395002. PubMed ID: 22909778
[TBL] [Abstract][Full Text] [Related]
16. Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation.
Ketabi S; Shalmashi S; Hallajian S
BMC Chem; 2023 Nov; 17(1):169. PubMed ID: 38017542
[TBL] [Abstract][Full Text] [Related]
17. Two-dimensional boron nitride structures functionalization: first principles studies.
Ponce-Pérez R; Cocoletzi GH; Takeuchi N
J Mol Model; 2016 Sep; 22(9):226. PubMed ID: 27566317
[TBL] [Abstract][Full Text] [Related]
18. Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.
Gillan MJ; Manby FR; Towler MD; Alfè D
J Chem Phys; 2012 Jun; 136(24):244105. PubMed ID: 22755563
[TBL] [Abstract][Full Text] [Related]
19. Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective.
García G; Atilhan M; Aparicio S
Phys Chem Chem Phys; 2015 Jul; 17(25):16315-26. PubMed ID: 26040507
[TBL] [Abstract][Full Text] [Related]
20. Analyzing the errors of DFT approximations for compressed water systems.
Alfè D; Bartók AP; Csányi G; Gillan MJ
J Chem Phys; 2014 Jul; 141(1):014104. PubMed ID: 25005274
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]