265 related articles for article (PubMed ID: 20614069)
1. 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]
2. A theoretical study of the confinement effects on the energetics and vibrational properties of 4,4'-bipyridine adsorption on H-ZSM-5 zeolite.
Castellà-Ventura M; Moissette A; Kassab E
Phys Chem Chem Phys; 2018 Feb; 20(9):6354-6364. PubMed ID: 29435521
[TBL] [Abstract][Full Text] [Related]
3. Theoretical ONIOM2 study on pyridine adsorption in the channels and intersection of ZSM-5.
Yuan S; Shi W; Li B; Wang J; Jiao H; Li YW
J Phys Chem A; 2005 Mar; 109(11):2594-601. PubMed ID: 16833564
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio-statistical thermodynamics study.
De Moor BA; Reyniers MF; Marin GB
Phys Chem Chem Phys; 2009 Apr; 11(16):2939-58. PubMed ID: 19421509
[TBL] [Abstract][Full Text] [Related]
6. Effects of the zeolite framework on the adsorptions and hydrogen-exchange reactions of unsaturated aliphatic, aromatic, and heterocyclic compounds in ZSM-5 zeolite: a combination of perturbation theory (MP2) and a newly developed density functional theory (M06-2X) in ONIOM scheme.
Boekfa B; Choomwattana S; Khongpracha P; Limtrakul J
Langmuir; 2009 Nov; 25(22):12990-9. PubMed ID: 19899817
[TBL] [Abstract][Full Text] [Related]
7. Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions.
Hanke F; Dyer MS; Björk J; Persson M
J Phys Condens Matter; 2012 Oct; 24(42):424217. PubMed ID: 23031831
[TBL] [Abstract][Full Text] [Related]
8. Accurate description of van der Waals complexes by density functional theory including empirical corrections.
Grimme S
J Comput Chem; 2004 Sep; 25(12):1463-73. PubMed ID: 15224390
[TBL] [Abstract][Full Text] [Related]
9. Theoretical study of modes of adsorption of water dimer on H-ZSM-5 and H-Faujasite zeolites.
Jungsuttiwong S; Limtrakul J; Truong TN
J Phys Chem B; 2005 Jul; 109(27):13342-51. PubMed ID: 16852665
[TBL] [Abstract][Full Text] [Related]
10. Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER.
Areán CO; Palomino GT; Garrone E; Nachtigallová D; Nachtigall P
J Phys Chem B; 2006 Jan; 110(1):395-402. PubMed ID: 16471548
[TBL] [Abstract][Full Text] [Related]
11. Hydrogen-hydrogen bonding: a stabilizing interaction in molecules and crystals.
Matta CF; Hernández-Trujillo J; Tang TH; Bader RF
Chemistry; 2003 May; 9(9):1940-51. PubMed ID: 12740840
[TBL] [Abstract][Full Text] [Related]
12. Desorption trends of small alcohols and the disruption of intermolecular interactions at defect sites on Au(111).
Maxwell EM; Garber LA; Rogers CJ; Galgano AJ; Baker JS; Kaleem H; Boyle DT; Berry JL; Baber AE
Phys Chem Chem Phys; 2022 Oct; 24(38):23884-23892. PubMed ID: 36165463
[TBL] [Abstract][Full Text] [Related]
13. Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite.
Nachtigall P; Bludský O; Grajciar L; Nachtigallová D; Delgado MR; Areán CO
Phys Chem Chem Phys; 2009 Feb; 11(5):791-802. PubMed ID: 19290325
[TBL] [Abstract][Full Text] [Related]
14. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.
Sun YY; Kim YH; Lee K; Zhang SB
J Chem Phys; 2008 Oct; 129(15):154102. PubMed ID: 19045171
[TBL] [Abstract][Full Text] [Related]
15. A theoretical study of surface reduction mechanisms of CeO(2)(111) and (110) by H(2).
Chen HT; Choi YM; Liu M; Lin MC
Chemphyschem; 2007 Apr; 8(6):849-55. PubMed ID: 17377938
[TBL] [Abstract][Full Text] [Related]
16. Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2).
Moses PG; Mortensen JJ; Lundqvist BI; Norskov JK
J Chem Phys; 2009 Mar; 130(10):104709. PubMed ID: 19292551
[TBL] [Abstract][Full Text] [Related]
17. Adsorption and vibrational spectroscopy of ammonia at mordenite: ab initio study.
Bucko T; Hafner J; Benco L
J Chem Phys; 2004 Jun; 120(21):10263-77. PubMed ID: 15268051
[TBL] [Abstract][Full Text] [Related]
18. The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.
Vincent MA; Hillier IH; Morgado CA; Burton NA; Shan X
J Chem Phys; 2008 Jan; 128(4):044313. PubMed ID: 18247955
[TBL] [Abstract][Full Text] [Related]
19. Functionalization of beta-Ga2O3 nanoribbons: a combined computational and infrared spectroscopic study.
Bermudez VM
Langmuir; 2008 Nov; 24(22):12943-52. PubMed ID: 18950206
[TBL] [Abstract][Full Text] [Related]
20. A density functional theory study of molecular and dissociative adsorption of H2 on active sites in mordenite.
Benco L; Bucko T; Hafner J; Toulhoat H
J Phys Chem B; 2005 Dec; 109(47):22491-501. PubMed ID: 16853930
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
