243 related articles for article (PubMed ID: 24550154)
1. Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions.
Chiu CC; Vayssilov GN; Genest A; Borgna A; Rösch N
J Comput Chem; 2014 Apr; 35(10):809-19. PubMed ID: 24550154
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. 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]
4. 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]
5. An assessment of density functionals for predicting CO
Lee JH; Hyldgaard P; Neaton JB
J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296
[TBL] [Abstract][Full Text] [Related]
6. Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study.
Hansen N; Kerber T; Sauer J; Bell AT; Keil FJ
J Am Chem Soc; 2010 Aug; 132(33):11525-38. PubMed ID: 20677757
[TBL] [Abstract][Full Text] [Related]
7. A novel correction scheme for DFT: a combined vdW-DF/CCSD(T) approach.
Hermann J; Bludský O
J Chem Phys; 2013 Jul; 139(3):034115. PubMed ID: 23883018
[TBL] [Abstract][Full Text] [Related]
8. Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature.
Göltl F; Hafner J
Microporous Mesoporous Mater; 2013 Jan; 166(1):176-184. PubMed ID: 25540604
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. 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]
11. Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations.
Fischer M; Brauer J
ChemistryOpen; 2024 Feb; ():e202300273. PubMed ID: 38385822
[TBL] [Abstract][Full Text] [Related]
12. 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]
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. Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite.
Tuma C; Sauer J
Phys Chem Chem Phys; 2006 Sep; 8(34):3955-65. PubMed ID: 17028686
[TBL] [Abstract][Full Text] [Related]
15. Physisorption of nucleobases on graphene: a comparative van der Waals study.
Le D; Kara A; Schröder E; Hyldgaard P; Rahman TS
J Phys Condens Matter; 2012 Oct; 24(42):424210. PubMed ID: 23032709
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101).
Antony A; Hakanoglu C; Asthagiri A; Weaver JF
J Chem Phys; 2012 Feb; 136(5):054702. PubMed ID: 22320754
[TBL] [Abstract][Full Text] [Related]
18. Theoretical study of the adsorption of C1-C4 primary alcohols in H-ZSM-5.
Nguyen CM; Reyniers MF; Marin GB
Phys Chem Chem Phys; 2010 Aug; 12(32):9481-93. PubMed ID: 20614069
[TBL] [Abstract][Full Text] [Related]
19. Calculations of alkane energies using long-range corrected DFT combined with intramolecular van der Waals correlation.
Song JW; Tsuneda T; Sato T; Hirao K
Org Lett; 2010 Apr; 12(7):1440-3. PubMed ID: 20218635
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]