Adsorption in zeolites using mechanically embedded ONIOM clusters
10.1039/c6cp03266d
Crossref journal-article
Royal Society of Chemistry (RSC)
Physical Chemistry Chemical Physics (292)
Abstract

We have explored mechanically embedded three-layer QM/QM/MM ONIOM models for computational studies of binding in Al-substituted zeolites.

Bibliography

Patet, R. E., Caratzoulas, S., & Vlachos, D. G. (2016). Adsorption in zeolites using mechanically embedded ONIOM clusters. Physical Chemistry Chemical Physics, 18(37), 26094–26106.

Authors 3
  1. Ryan E. Patet (first)
  2. Stavros Caratzoulas (additional)
  3. Dionisios G. Vlachos (additional)
References 63 Referenced 38
  1. 10.1021/cr00035a006 / Chem. Rev. by Corma (1995)
  2. 10.1016/S0926-860X(98)00397-4 / Appl. Catal., A by Tanabe (1999)
  3. 10.1016/0144-2449(84)90024-1 / Zeolites by Csicsery (1984)
  4. 10.1016/S0166-9834(00)82350-7 / Appl. Catal. by Guisnet (1989)
  5. 10.1021/cm00022a005 / Chem. Mater. by Davis (1992)
  6. 10.1021/jp035673t / J. Phys. Chem. B by Simperler (2004)
  7. 10.1016/j.micromeso.2006.12.025 / Microporous Mesoporous Mater. by Miyamoto (2007)
  8. 10.1021/jp811413m / J. Phys. Chem. C by Liu (2009)
  9. 10.1021/acs.jpcc.5b01715 / J. Phys. Chem. C by Janda (2015)
  10. 10.1063/1.3382344 / J. Chem. Phys. by Grimme (2010)
  11. 10.1103/PhysRevB.82.081101 / Phys. Rev. B by Kyuho Lee (2010)
  12. 10.1002/jcc.540160911 / J. Comput. Chem. by Maseras (1995)
  13. 10.1007/s00214-006-0143-z / Theor. Chem. Acc. by Lin (2007)
  14. 10.1021/cr5004419 / Chem. Rev. by Chung (2015)
  15. 10.1039/B608262A / Phys. Chem. Chem. Phys. by Tuma (2006)
  16. 10.1016/j.cplett.2004.02.056 / Chem. Phys. Lett. by Tuma (2004)
  17. 10.1021/jp951408z / J. Phys. Chem. by Evleth (1996)
  18. 10.1021/jp953127x / J. Phys. Chem. by Fujino (1996)
  19. 10.1021/jp952775d / J. Phys. Chem. by Krossner (1996)
  20. 10.1016/S0022-2860(03)00154-6 / J. Mol. Struct. by Panjan (2003)
  21. 10.1016/S0021-9517(03)00213-6 / J. Catal. by Kasuriya (2003)
  22. 10.1016/S0166-1280(03)00240-9 / THEOCHEM by Raksakoon (2003)
  23. 10.1016/j.jcat.2004.04.016 / J. Catal. by Namuangruk (2004)
  24. 10.1021/jp051919d / J. Phys. Chem. B by Solans-Monfort (2005)
  25. 10.1021/jp045531e / J. Phys. Chem. B by Solans-Monfort (2005)
  26. 10.1016/j.molstruc.2004.09.002 / J. Mol. Struct. by Rungsirisakun (2005)
  27. 10.1016/j.molcata.2006.04.060 / J. Mol. Catal. A: Chem. by Namuangruk (2006)
  28. 10.1021/la901841w / Langmuir by Boekfa (2009)
  29. 10.1021/ct2001655 / J. Chem. Theory Comput. by Zimmerman (2011)
  30. 10.1021/jp402506m / J. Phys. Chem. C by Sharada (2013)
  31. 10.1021/jp509921r / J. Phys. Chem. C by Li (2015)
  32. 10.1006/jcat.1995.1304 / J. Catal. by Narbeshuber (1995)
  33. 10.1016/S0144-2449(96)00127-3 / Zeolites by Eder (1997)
  34. 10.1021/jp9706487 / J. Phys. Chem. B by Eder (1997)
  35. 10.1021/jp982538l / J. Phys. Chem. B by Kotrel (1999)
  36. Ch. Baerlocher and L. B.McCusker, Database of Zeolite Structures, International Zeolite Association, 1996, http://www.iza-structure.org/databases/, accessed 9 February 2015 / Database of Zeolite Structures by Baerlocher (1996)
  37. 10.1021/jp962071j / J. Phys. Chem. by Svensson (1996)
  38. 10.1016/S0166-1280(98)00475-8 / THEOCHEM by Dapprich (1999)
  39. 10.1002/jcc.10156 / J. Comput. Chem. by Vreven (2003)
  40. 10.1021/ct050289g / J. Chem. Theory Comput. by Vreven (2006)
  41. 10.1007/s00214-007-0310-x / Theor. Chem. Acc. by Zhao (2008)
  42. 10.1021/ct200106a / J. Chem. Theory Comput. by Papajak (2011)
  43. 10.1021/ct301081n / J. Chem. Theory Comput. by Risthaus (2013)
  44. 10.1016/j.molcata.2006.04.060 / J. Mol. Catal. A: Chem. by Namuangruka (2006)
  45. 10.1016/0021-9517(84)90289-6 / J. Catal. by Ison (1984)
  46. 10.1021/j100136a023 / J. Phys. Chem. by Parrillo (1993)
  47. 10.1021/cr00035a007 / Chem. Rev. by Farneth (1995)
  48. 10.1021/jp970711s / J. Phys. Chem. B by Lee (1997)
  49. 10.1021/jp990157h / J. Phys. Chem. B by Savitz (1999)
  50. 10.1002/chem.201200497 / Chem. – Eur. J. by Grimme (2012)
  51. 10.1021/jp7112363 / J. Phys. Chem. C by Zhao (2008)
  52. 10.1021/ct0501203 / J. Chem. Theory Comput. by Fermann (2005)
  53. 10.1021/cr200107z / Chem. Rev. by Cohen (2012)
  54. 10.1021/ja00079a027 / J. Am. Chem. Soc. by Parrillo (1993)
  55. 10.1021/ja953452y / J. Am. Chem. Soc. by Lee (1995)
  56. 10.1016/j.micromeso.2005.11.031 / Microporous Mesoporous Mater. by Jentys (2006)
  57. 10.1021/jp307558u / J. Phys. Chem. C by Tranca (2012)
  58. 10.1002/jcc.23558 / J. Comput. Chem. by Chiu (2014)
  59. 10.1021/jp106536m / J. Phys. Chem. C by Moor (2011)
  60. 10.1021/ct4005504 / J. Chem. Theory Comput. by Piccini (2013)
  61. 10.1021/ct500291x / J. Chem. Theory Comput. by Piccini (2014)
  62. 10.1021/acs.jpcc.5b01739 / J. Phys. Chem. C by Piccini (2015)
  63. 10.1063/1.2395940 / J. Chem. Phys. by Njegic (2006)
Dates
Type When
Created 9 years ago (Sept. 1, 2016, 4:34 p.m.)
Deposited 1 year, 4 months ago (April 17, 2024, 6:14 p.m.)
Indexed 1 month, 2 weeks ago (July 19, 2025, 11:45 p.m.)
Issued 9 years, 8 months ago (Jan. 1, 2016)
Published 9 years, 8 months ago (Jan. 1, 2016)
Published Online 9 years, 8 months ago (Jan. 1, 2016)
Funders 0

None

@article{Patet_2016, title={Adsorption in zeolites using mechanically embedded ONIOM clusters}, volume={18}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/c6cp03266d}, DOI={10.1039/c6cp03266d}, number={37}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Patet, Ryan E. and Caratzoulas, Stavros and Vlachos, Dionisios G.}, year={2016}, pages={26094–26106} }