197 related articles for article (PubMed ID: 22170696)
1. Combined theoretical and experimental investigation of CO adsorption on coordinatively unsaturated sites in CuBTC MOF.
Rubeš M; Grajciar L; Bludský O; Wiersum AD; Llewellyn PL; Nachtigall P
Chemphyschem; 2012 Feb; 13(2):488-95. PubMed ID: 22170696
[TBL] [Abstract][Full Text] [Related]
2. Accurate ab initio description of adsorption on coordinatively unsaturated Cu(2+) and Fe(3+) sites in MOFs.
Grajciar L; Nachtigall P; Bludský O; Rubeš M
J Chem Theory Comput; 2015 Jan; 11(1):230-8. PubMed ID: 26574221
[TBL] [Abstract][Full Text] [Related]
3. Theoretical investigation of CO interaction with copper sites in zeolites: periodic DFT and hybrid quantum mechanical/interatomic potential function study.
Bludský O; Silhan M; Nachtigall P; Bucko T; Benco L; Hafner J
J Phys Chem B; 2005 May; 109(19):9631-8. PubMed ID: 16852159
[TBL] [Abstract][Full Text] [Related]
4. Thermodynamics of hydrogen adsorption on metal-organic frameworks.
Areán CO; Chavan S; Cabello CP; Garrone E; Palomino GT
Chemphyschem; 2010 Oct; 11(15):3237-42. PubMed ID: 20734308
[TBL] [Abstract][Full Text] [Related]
5. Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation.
Huang L; Bandosz T; Joshi KL; van Duin AC; Gubbins KE
J Chem Phys; 2013 Jan; 138(3):034102. PubMed ID: 23343263
[TBL] [Abstract][Full Text] [Related]
6. On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study.
Bulánek R; Drobná H; Nachtigall P; Rubes M; Bludský O
Phys Chem Chem Phys; 2006 Dec; 8(47):5535-42. PubMed ID: 17136268
[TBL] [Abstract][Full Text] [Related]
7. Experimental and theoretical determination of adsorption heats of CO(2) over alkali metal exchanged ferrierites with different Si/Al ratio.
Zukal A; Pulido A; Gil B; Nachtigall P; Bludský O; Rubes M; Cejka J
Phys Chem Chem Phys; 2010 Jun; 12(24):6413-22. PubMed ID: 20532422
[TBL] [Abstract][Full Text] [Related]
8. Variable-temperature IR spectroscopic and theoretical studies on CO2 adsorbed in zeolite K-FER.
Areán CO; Delgado MR; Bibiloni GF; Bludský O; Nachtigall P
Chemphyschem; 2011 Jun; 12(8):1435-43. PubMed ID: 21344603
[TBL] [Abstract][Full Text] [Related]
9. Synthesis of quinolines via Friedländer reaction catalyzed by CuBTC metal-organic-framework.
Pérez-Mayoral E; Musilová Z; Gil B; Marszalek B; Položij M; Nachtigall P; Čejka J
Dalton Trans; 2012 Apr; 41(14):4036-44. PubMed ID: 22293862
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations.
Fischer M; Gomes JR; Fröba M; Jorge M
Langmuir; 2012 Jun; 28(22):8537-49. PubMed ID: 22574969
[TBL] [Abstract][Full Text] [Related]
12. Single and dual cation sites in zeolites: theoretical calculations and FTIR spectroscopic studies on CO adsorption on K-FER.
Garrone E; Bulánek R; Frolich K; Otero Aréan C; Rodríguez Delgado M; Palomino GT; Nachtigallová D; Nachtigall P
J Phys Chem B; 2006 Nov; 110(45):22542-50. PubMed ID: 17091999
[TBL] [Abstract][Full Text] [Related]
13. Surface interactions and quantum kinetic molecular sieving for H2 and D2 adsorption on a mixed metal-organic framework material.
Chen B; Zhao X; Putkham A; Hong K; Lobkovsky EB; Hurtado EJ; Fletcher AJ; Thomas KM
J Am Chem Soc; 2008 May; 130(20):6411-23. PubMed ID: 18435535
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. DFT/CC investigation of physical adsorption on a graphite (0001) surface.
Rubes M; Kysilka J; Nachtigall P; Bludský O
Phys Chem Chem Phys; 2010 Jun; 12(24):6438-44. PubMed ID: 20428580
[TBL] [Abstract][Full Text] [Related]
16. Spectroscopy and computations of supported metal adducts. 1. DFT Study of CO and NO adsorption and coadsorption on Cu/SiO2.
Pietrzyk P
J Phys Chem B; 2005 May; 109(20):10291-303. PubMed ID: 16852247
[TBL] [Abstract][Full Text] [Related]
17. Computational and variable-temperature infrared spectroscopic studies on carbon monoxide adsorption on zeolite Ca-A.
Pulido A; Nachtigall P; Rodríguez Delgado M; Otero Areán C
Chemphyschem; 2009 May; 10(7):1058-65. PubMed ID: 19288483
[TBL] [Abstract][Full Text] [Related]
18. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. III. Energetics and vibrational spectroscopy of adsorbates.
Göltl F; Hafner J
J Chem Phys; 2012 Feb; 136(6):064503. PubMed ID: 22360191
[TBL] [Abstract][Full Text] [Related]
19. 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]
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]
