198 related articles for article (PubMed ID: 16851391)
1. Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations.
Solans-Monfort X; Sodupe M; Branchadell V; Sauer J; Orlando R; Ugliengo P
J Phys Chem B; 2005 Mar; 109(8):3539-45. PubMed ID: 16851391
[TBL] [Abstract][Full Text] [Related]
2. An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage.
Torres FJ; Civalleri B; Pisani C; Ugliengo P
J Phys Chem B; 2006 Jun; 110(21):10467-74. PubMed ID: 16722755
[TBL] [Abstract][Full Text] [Related]
3. Theoretical study of pyridine and 4,4'-bipyridine adsorption on the lewis acid sites of alumina surfaces based on ab initio and density functional cluster calculations.
Kassab E; Castellà-Ventura M
J Phys Chem B; 2005 Jul; 109(28):13716-28. PubMed ID: 16852719
[TBL] [Abstract][Full Text] [Related]
4. Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.
Kurtén T; Sundberg MR; Vehkamäki H; Noppel M; Blomqvist J; Kulmala M
J Phys Chem A; 2006 Jun; 110(22):7178-88. PubMed ID: 16737269
[TBL] [Abstract][Full Text] [Related]
5. Structure and adsorption of a basic probe molecule on H-ZSM-5 nanostructured zeolite: an embedded ONIOM study.
Lomratsiri J; Probst M; Limtrakul J
J Mol Graph Model; 2006 Oct; 25(2):219-25. PubMed ID: 16431144
[TBL] [Abstract][Full Text] [Related]
6. A DFT periodic study on the interaction between O2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap.
Pérez-Badell Y; Solans-Monfort X; Sodupe M; Montero LA
Phys Chem Chem Phys; 2010 Jan; 12(2):442-52. PubMed ID: 20023822
[TBL] [Abstract][Full Text] [Related]
7. Effect of the acidic strength on the vapor phase Beckmann rearrangement of cyclohexanone oxime over the MFI zeolite: an embedded ONIOM study.
Sirijaraensre J; Limtrakul J
Phys Chem Chem Phys; 2009 Jan; 11(3):578-85. PubMed ID: 19283276
[TBL] [Abstract][Full Text] [Related]
8. 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]
9. Thermodynamic study of water adsorption in high-silica zeolites.
Bolis V; Busco C; Ugliengo P
J Phys Chem B; 2006 Aug; 110(30):14849-59. PubMed ID: 16869595
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Concerning the reaction between singlet nitrenium ions and water: a computational investigation on competitive reaction paths.
Facchini P; Grandinetti F
J Comput Chem; 2003 Apr; 24(5):547-64. PubMed ID: 12632470
[TBL] [Abstract][Full Text] [Related]
12. Hydrogen bond vs proton transfer in HZSM5 zeolite. A theoretical study.
Solans-Monfort X; Sodupe M; Mó O; Yañez M; Elguero J
J Phys Chem B; 2005 Oct; 109(41):19301-8. PubMed ID: 16853493
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Isomers of the uracil dimer: an ab initio benchmark study.
Frey JA; Müller A; Losada M; Leutwyler S
J Phys Chem B; 2007 Apr; 111(13):3534-42. PubMed ID: 17388514
[TBL] [Abstract][Full Text] [Related]
15. Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites.
Suzuki K; Sastre G; Katada N; Niwa M
Phys Chem Chem Phys; 2007 Dec; 9(45):5980-7. PubMed ID: 18004410
[TBL] [Abstract][Full Text] [Related]
16. Hydrogen-bonded structures of pyrrole-solvent clusters: infrared cavity ringdown spectroscopy and quantum chemical calculations.
Matsumoto Y; Honma K
J Chem Phys; 2009 Feb; 130(5):054311. PubMed ID: 19206977
[TBL] [Abstract][Full Text] [Related]
17. Optimal binding site of a methane molecule on the silanol covered (010) surface of silicalite-1: ONIOM calculations.
Remsungnen T; Kormilets V; Loisruangsin A; Schüring A; Fritzsche S; Haberlandt R; Hannongbua S
J Phys Chem B; 2006 Jun; 110(24):11932-5. PubMed ID: 16800497
[TBL] [Abstract][Full Text] [Related]
18. Quantum-chemistry calculations of hydrogen adsorption in MOF-5.
Gomez DA; Combariza AF; Sastre G
Phys Chem Chem Phys; 2009 Oct; 11(40):9250-8. PubMed ID: 19812846
[TBL] [Abstract][Full Text] [Related]
19. Quantum chemical studies of the adsorption of single acetone molecules on hexagonal ice I(h) and cubic ice I(c).
Somnitz H
Phys Chem Chem Phys; 2009 Feb; 11(7):1033-42. PubMed ID: 19543600
[TBL] [Abstract][Full Text] [Related]
20. A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces.
Rimola A; Ugliengo P
J Chem Phys; 2008 May; 128(20):204702. PubMed ID: 18513037
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]