Computational characterization and prediction of metal-organic framework properties

Coordination Chemistry Reviews

Volumn 307, Issue , 2016, Pages 211-236

  Coudert, François Xavier ^a   Fuchs, Alain H ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

Computational chemistry; Metal organic framework; Molecular dynamics; Molecular simulation; Quantum chemistry; Theoretical chemistry

Indexed keywords

EID: 84939863730     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2015.08.001     Document Type: Review

References (335)

1. Jiang J. Metal-Organic Frameworks: Materials Modeling towards Potential Engineering Applications 2015, Pan Stanford.
2. Odoh S.O., Cramer C.J., Truhlar D.G., Gagliardi L. Chem. Rev. 2015, 115:6051-6111.
3. Colón Y.J., Snurr R.Q. Chem. Soc. Rev. 2014, 43:5735-5749.
4. Fang H., Demir H., Kamakoti P., Sholl D.S. J. Mater. Chem. A 2014, 2:274-291.
5. Yang Q., Liu D., Zhong C., Li J.-R. Chem. Rev. 2013, 113:8261-8323.
6. Watanabe T., Sholl D.S. Langmuir 2012, 28:14114-14128.
7. Getman R.B., Bae Y.-S., Wilmer C.E., Snurr R.Q. Chem. Rev. 2012, 112:703-723.
8. Coudert F.-X., Boutin A., Jeffroy M., Mellot-Draznieks C., Fuchs A.H. ChemPhysChem 2011, 12:247-258.
9. Jiang J., Babarao R., Hu Z. Chem. Soc. Rev. 2011, 40:3599.
10. Krishna R., van Baten J.M. Phys. Chem. Chem. Phys. 2011, 13:10593.
11. Han S.S., Mendoza-Cortés J.L., Goddard W.A. Chem. Soc. Rev. 2009, 38:1460.
12. Düren T., Bae Y.-S., Snurr R.Q. Chem. Soc. Rev. 2009, 38:1237.
13. Keskin S., Liu J., Rankin R.B., Johnson J.K., Sholl D.S. Ind. Eng. Chem. Res. 2009, 48:2355-2371.
14. Nagaoka M., Ohta Y., Hitomi H. Coordination Chem. Rev. 2007, 251:2522-2536.
15. MolSim, 2010 (version 1.3), Mobile application software,. https://itunes.apple.com/us/app/molsim/id377661062?mt=8.
16. Feldt J., Mata R.A., Dieterich J.M. J. Chem. Inf. Model. 2012, 52:1072-1078.
17. at MOF_papers, a Twitter bot that surveys the literature on metal-organic frameworks,. https://twitter.com/MOF_papers.
18. Price S.L. Chem. Soc. Rev. 2014, 43:2098-2111.
19. Woodley S.M., Catlow R. Nat. Mater. 2008, 7:937-946.
20. Kirkpatrick S., Gelatt C.D., Vecchi M.P. Science 1983, 220:671-680.
21. Pannetier J., Bassas-Alsina J., Rodriguez-Carvajal J., Caignaert V. Nature 1990, 346:343-345.
22. Holden J.R., Du Z., Ammon H.L. J. Comput. Chem. 1993, 14:422-437.
23. Mellot-Draznieks C., Slater B., Galvelis R. Materials Modeling towards Engineering Applications 2015, 1-52. Pan Stanford.
24. Mellot-Draznieks C. J. Mater. Chem. 2007, 17:4348.
25. Atahan-Evrenk S., Aspuru-Guzik A. Prediction and Calculation of Crystal Structures 2014, Springer International Publishing.
26. Eddaoudi M., Moler D.B., Li H., Chen B., Reineke T.M., O'Keeffe M., Yaghi O.M. Acc. Chem. Res. 2001, 34:319-330.
27. Tranchemontagne D.J., Mendoza-Cortés J.L., O'Keeffe M., Yaghi O.M. Chem. Soc. Rev. 2009, 38:1257.
28. Mellot Draznieks C., Newsam J.M., Gorman A.M., Freeman C.M., Férey G. Angew. Chem. Int. Ed. 2000, 39:2270-2275.
29. Mellot-Draznieks C., Dutour J., Férey G. Angew. Chem. Int. Ed. 2004, 43:6290-6296.
30. Lewis D.W., Ruiz-Salvador A.R., Gómez A., Rodriguez-Albelo L.M., Coudert F.-X., Slater B., Cheetham A.K., Mellot-Draznieks C. CrystEngComm 2009, 11:2272.
31. Ockwig N.W., Delgado-Friedrichs O., O'Keeffe M., Yaghi O.M. Acc. Chem. Res. 2005, 38:176-182.
32. O'Keeffe M., Yaghi O.M. Chem. Rev. 2012, 112:675-702.
33. Foster M.D., Delgado Friedrichs O., Bell R.G., Almeida Paz F.A., Klinowski J. Angew. Chem. Int. Ed. 2003, 42:3896-3899.
34. Database of Zeolite Structures, Structure Commission of the International Zeolite Association,. http://www.iza-structure.org/databases/.
35. Reticular Chemistry Structure Resource,. http://rcsr.net.
36. O'Keeffe M., Peskov M.A., Ramsden S.J., Yaghi O.M. Acc. Chem. Res. 2008, 41:1782-1789.
37. Férey G., Serre C., Mellot-Draznieks C., Millange F., Surblé S., Dutour J., Margiolaki I. Angew. Chem. Int. Ed. 2004, 43:6296-6301.
38. Ferey G. Science 2005, 309:2040-2042.
39. Baburin I.A., Leoni S., Seifert G. J. Phys. Chem. B 2008, 112:9437-9443.
40. Trousselet F., Boutin A., Coudert F.-X. Chem. Mater. 2015, 27:4422-4430.
41. Bureekaew S., Schmid R. CrystEngComm 2013, 15:1551.
42. Eddaoudi M., Kim J., Rosi N., Vodak D., Wachter J., O'Keeffe M., Yaghi O.M. Science 2002, 295:469-472.
43. Yaghi O.M., Li H., Eddaoudi M., O'Keeffe M. Nature 1999, 402:276-279.
44. Surblé S., Serre C., Mellot-Draznieks C., Millange F., Férey G. Chem. Commun. 2006, 284-286.
45. Martin R.L., Lin L.-C., Jariwala K., Smit B., Haranczyk M. J. Phys. Chem. C 2013, 117:12159-12167.
46. Farha O.K., Özgür Yazaydin A., Eryazici I., Malliakas C.D., Hauser B.G., Kanatzidis M.G., Nguyen S.T., Snurr R.Q., Hupp J.T. Nat. Chem. 2010, 2:944-948.
47. Gomez-Gualdron D.A., Gutov O.V., Krungleviciute V., Borah B., Mondloch J.E., Hupp J.T., Yildirim T., Farha O.K., Snurr R.Q. Chem. Mater. 2014, 26:5632-5639.
48. Jain A., Ong S.P., Hautier G., Chen W., Richards W.D., Dacek S., Cholia S., Gunter D., Skinner D., Ceder G., Persson K.A. APL Mater. 2013, 1:011002.
49. Materials Genome Initiative: A Renaissance of American Manufacturing, Tom Kalil and Cyrus Wadia,. https://www.whitehouse.gov/blog/2011/06/24/materials-genome-initiative-renaissance-american-manufacturing.
50. Wilmer C.E., Kim K.C., Snurr R.Q. J. Phys. Chem. Lett. 2012, 3:2506-2511.
51. Simperler A., Foster M.D., Delgado Friedrichs O., Bell R.G., Almeida Paz F.A., Klinowski J. Acta Crystallogr. B: Struct. Sci. 2005, 61:263-279.
52. M. D. Foster and M. M. J. Treacy, A Database of Hypothetical Zeolite Structures,. http://www.hypotheticalzeolites.net.
53. Rivin I. Nat. Mater. 2006, 5:931-932.
54. Earl D.J., Deem M.W. Ind. Eng. Chem. Res. 2006, 45:5449-5454.
55. Deem M.W., Pophale R., Cheeseman P.A., Earl D.J. J. Phys. Chem. C 2009, 113:21353-21360.
56. Pophale R., Cheeseman P.A., Deem M.W. Phys. Chem. Chem. Phys. 2011, 13:12407.
57. Lin L.-C., Berger A.H., Martin R.L., Kim J., Swisher J.A., Jariwala K., Rycroft C.H., Bhown A.S., Deem M.W., Haranczyk M., Smit B. Nat. Mater. 2012, 11:633-641.
58. Goldsmith J., Wong-Foy A.G., Cafarella M.J., Siegel D.J. Chem. Mater. 2013, 25:3373-3382.
59. Allen F.H. Acta Cryst Sect A Found Cryst 2002, 58:380-388.
60. CSD (Cambridge Structural Database),. http://www.ccdc.cam.ac.uk/Solutions/CSDSystem/Pages/CSD.aspx.
61. Chung Y.G., Camp J., Haranczyk M., Sikora B.J., Bury W., Krungleviciute V., Yildirim T., Farha O.K., Sholl D.S., Snurr R.Q. Chem. Mater. 2014, 26:6185-6192.
62. The Materials Project,. https://materialsproject.org.
63. Sikora B.J., Wilmer C.E., Greenfield M.L., Snurr R.Q. Chem. Sci. 2012, 3:2217.
64. Simon C.M., Mercado R., Schnell S.K., Smit B., Haranczyk M. Chem. Mater. 2015, 27:4459-4475.
65. Simon C.M., Kim J., Gomez-Gualdron D.A., Camp J.S., Chung Y.G., Martin R.L., Mercado R., Deem M.W., Gunter D., Haranczyk M., Sholl D.S., Snurr R.Q., Smit B. Energy Environ. Sci. 2015, 8:1190-1199.
66. Colón Y.J., Fairen-Jimenez D., Wilmer C.E., Snurr R.Q. J. Phys. Chem. C 2014, 118:5383-5389.
67. Gomez D.A., Toda J., Sastre G. Phys. Chem. Chem. Phys. 2014, 16:19001.
68. Martin R.L., Simon C.M., Smit B., Haranczyk M. J. Am. Chem. Soc. 2014, 136:5006-5022.
69. Düren T., Millange F., Férey G., Walton K.S., Snurr R.Q. J. Phys. Chem. C 2007, 111:15350-15356.
70. Bird R.B., Stewart W.E., Lightfoot E.N. Transport Phenomena 2002, Wiley. 2nd ed.
71. Rouquerol F., Rouquerol J., Sing K. Adsorption by Powders and Porous Solids 1999, Academic Press.
72. Shrake A., Rupley J. J. Mol. Biol. 1973, 79:351-371.
73. Küppers H., Liebau F., Spek A.L. J. Appl. Crystallogr. 2006, 39:338-346.
74. Phillips M., Georgiev I., Dehof A.K., Nickels S., Marsalek L., Lenhof H.-P., Hildebrandt A., Slusallek P. 2010 IEEE International Symposium on Parallel & Distributed Processing, Workshops and Phd Forum (IPDPSW) 2010, 1-7. IEEE.
75. Weiser J., Shenkin P.S., Still W.C. J. Comput. Chem. 1999, 20:217-230.
76. Klenin K.V., Tristram F., Strunk T., Wenzel W. J. Comput. Chem. 2011, 32:2647-2653.
77. Getzschmann J., Senkovska I., Wallacher D., Tovar M., Fairen-Jimenez D., Düren T., van Baten J.M., Krishna R., Kaskel S. Microporous Mesoporous Mater. 2010, 136:50-58.
78. Horváth G., Kawazoe K. J. Chem. Eng. Jpn. JCEJ 1983, 16:470-475.
79. Landers J., Gor G.Y., Neimark A.V. Colloids Surf. A: Physicochem. Eng. Asp. 2013, 437:3-32.
80. Gelb L.D., Gubbins K.E. Langmuir 1999, 15:305-308.
81. Bhattacharya S., Gubbins K.E. Langmuir 2006, 22:7726-7731.
82. Bae Y.-S., Dubbeldam D., Nelson A., Walton K.S., Hupp J.T., Snurr R.Q. Chem. Mater. 2009, 21:4768-4777.
83. Sarkisov L., Harrison A. Mol. Simul. 2011, 37:1248-1257.
84. Krishna R., van Baten J.M. Langmuir 2010, 26:2975-2978.
85. Farrusseng D., Daniel C., Gaudillère C., Ravon U., Schuurman Y., Mirodatos C., Dubbeldam D., Frost H., Snurr R.Q. Langmuir 2009, 25:7383-7388.
86. Willems T.F., Rycroft C.H., Kazi M., Meza J.C., Haranczyk M. Microporous Mesoporous Mater. 2012, 149:134-141.
87. Haldoupis E., Nair S., Sholl D.S. J. Am. Chem. Soc. 2010, 132:7528-7539.
88. Haldoupis E., Nair S., Sholl D.S. Phys. Chem. Chem. Phys. 2011, 13:5053.
89. Haranczyk M., Sethian J.A. J. Chem. Theory Comput. 2010, 6:3472-3480.
90. Hoshen J., Kopelman R. Phys. Rev. B 1976, 14:3438-3445.
91. Blatov V.A., Shevchenko A.P. Acta Crystallogr. A: Found Crystallogr. 2003, 59:34-44.
92. Blatov V.A. Crystallogr. Rev. 2007, 10:249-318.
93. Foster M., Rivin I., Treacy M., Delgado Friedrichs O. Microporous Mesoporous Mater. 2006, 90:32-38.
94. Matito-Martos I., Martin-Calvo A., Gutiérrez-Sevillano J.J., Haranczyk M., Doblare M., Parra J.B., Ania C.O., Calero S. Phys. Chem. Chem. Phys. 2014, 16:19884.
95. Zeo++, an open source (but registration-required) software package for analysis of crystalline porous materials,. http://www.maciejharanczyk.info/Zeopp/.
96. Martin R.L., Smit B., Haranczyk M. J. Chem. Inf. Model. 2012, 52:308-318.
97. First E.L., Gounaris C.E., Wei J., Floudas C.A. Phys. Chem. Chem. Phys. 2011, 13:17339.
98. First E.L., Floudas C.A. Microporous Mesoporous Mater. 2013, 165:32-39.
99. ZEOMICS. Zeolites and Microporous Structures Characterization, an automated computational method for characterizing the three-dimensional porous networks of microporous materials, such as zeolites. http://helios.princeton.edu/zeomics/.
100. MOFomics. Metal-Organic Frameworks Characterization, an automated computational method for characterizing the three-dimensional porous networks of metal-organic frameworks. http://helios.princeton.edu/mofomics/.
101. Ibarra I.A., Yang S., Lin X., Blake A.J., Rizkallah P.J., Nowell H., Allan D.R., Champness N.R., Hubberstey P., Schröder M. Chem. Commun. 2011, 47:8304.
102. Park K.S., Ni Z., Côté A.P., Choi J.Y., Huang R., Uribe-Romo F.J., Chae H.K., O'Keeffe M., Yaghi O.M. P. Natl. Acad. Sci. 2006, 103:10186-10191.
103. Nouar F., Eckert J., Eubank J.F., Forster P., Eddaoudi M. J. Am. Chem. Soc. 2009, 131:2864-2870.
104. Johnson J., Zhang X., Zhang X., Zhang J. Curr. Org. Chem. 2014, 18:1973-2001.
105. Eddaoudi M., Sava D.F., Eubank J.F., Adil K., Guillerm V. Chem. Soc. Rev. 2015, 44:228-249.
106. Liu Y., Kravtsov V.C., Larsen R., Eddaoudi M. Chem. Commun. 2006, 1488.
107. Yang S., Lin X., Blake A.J., Walker G.S., Hubberstey P., Champness N.R., Schröder M. Nat. Chem. 2009, 1:487-493.
108. Banerjee D., Kim S.J., Wu H., Xu W., Borkowski L.A., Li J., Parise J.B. Inorg. Chem. 2011, 50:208-212.
109. De Toni M., Coudert F.-X., Paranthaman S., Pullumbi P., Boutin A., Fuchs A.H. J. Phys. Chem. C 2012, 116:2952-2959.
110. Chen X.-D., Wan C.-Q., Sung H.H.-Y., Williams I.D., Mak T.C.W. Chem. Eur. J. 2009, 15:6518-6528.
111. Bernini M.C., Fairen-Jimenez D., Pasinetti M., Ramirez-Pastor A.J., Snurr R.Q. J. Mater. Chem. B 2014, 2:766-774.
112. Tan Y.-X., He Y.-P., Zhang J. Chem. Commun. 2011, 47:10647.
113. Fei H., Rogow D.L., Oliver S.R.J. J. Am. Chem. Soc. 2010, 132:7202-7209.
114. Fei H., Paw U L., Rogow D.L., Bresler M.R., Abdollahian Y.A., Oliver S.R.J. Chem. Mater. 2010, 22:2027-2032.
115. Zhang Z., Zhang L., Wojtas L., Nugent P., Eddaoudi M., Zaworotko M.J. J. Am. Chem. Soc. 2012, 134:924-927.
116. Jaramillo E., Grey C.P., Auerbach S.M. J. Phys. Chem. B 2001, 105:12319-12329.
117. Maurin G., Bell R.G., Devautour S., Henn F., Giuntini J.C. J. Phys. Chem. B 2004, 108:3739-3745.
118. Jeffroy M., Boutin A., Fuchs A.H. J. Phys. Chem. B 2011, 115:15059-15066.
119. Maurin G., Senet P., Devautour S., Gaveau P., Henn F., Van Doren V.E., Giuntini J.C. J. Phys. Chem. B 2001, 105:9157-9161.
120. Beauvais C., Guerrault X., Coudert F.-X., Boutin A., Fuchs A.H. J. Phys. Chem. B 2004, 108:399-404.
121. Earl D.J., Deem M.W. Phys. Chem. Chem. Phys. 2005, 7:3910.
122. Babarao R., Jiang J. J. Am. Chem. Soc. 2009, 131:11417-11425.
123. Jiang J. AIChE J. 2009, 55:2422-2432.
124. Babarao R., Jiang J., Sandler S.I. Langmuir 2009, 25:5239-5247.
125. Babarao R., Jiang J.W. Ind. Eng. Chem. Res. 2011, 50:62-68.
126. Wu H., Chua Y.S., Krungleviciute V., Tyagi M., Chen P., Yildirim T., Zhou W. J. Am. Chem. Soc. 2013, 135:10525-10532.
127. Fuentes-Cabrera M., Nicholson D.M., Sumpter B.G., Widom M. J. Chem. Phys. 2005, 123:124713.
128. Birch F. J. Geophys. Res. 1952, 57:227-286.
129. Mattesini M., Soler J.M., Ynduráin F. Phys. Rev. B 2006, 73.
130. Samanta A., Furuta T., Li J. J. Chem. Phys. 2006, 125:084714.
131. Zhou W., Yildirim T. Phys. Rev. B 2006, 74.
132. Bahr D.F., Reid J.A., Mook W.M., Bauer C.A., Stumpf R., Skulan A.J., Moody N.R., Simmons B.A., Shindel M.M., Allendorf M.D. Phys. Rev. B 2008, 77.
133. Kuc A., Enyashin A., Seifert G. J. Phys. Chem. B 2007, 111:8179-8186.
134. Tan J.-C., Civalleri B., Lin C.-C., Valenzano L., Galvelis R., Chen P.-F., Bennett T., Mellot-Draznieks C., Zicovich-Wilson C., Cheetham A. Phys. Rev. Lett. 2012, 108:095502.
135. Han S.S., Goddard W.A. J. Phys. Chem. C 2007, 111:15185-15191.
136. Tafipolsky M., Amirjalayer S., Schmid R. J. Phys. Chem. C 2010, 114:14402-14409.
137. Tan J.C., Bennett T.D., Cheetham A.K. Proc. Natl. Acad. Sci. 2010, 107:9938-9943.
138. Bennett T.D., Goodwin A.L., Dove M.T., Keen D.A., Tucker M.G., Barney E.R., Soper A.K., Bithell E.G., Tan J.-C., Cheetham A.K. Phys. Rev. Lett. 2010, 104.
139. Tan J.C., Cheetham A.K. Chem. Soc. Rev. 2011, 40:1059.
140. Dovesi R., Orlando R., Civalleri B., Roetti C., Saunders V.R., Zicovich-Wilson C.M. Z. Kristallogr. 2005, 220:571-573.
141. Perger W., Criswell J., Civalleri B., Dovesi R. Comput. Phys. Commun. 2009, 180:1753-1759.
142. Marmier A., Lethbridge Z.A.D., Walton R.I., Smith C.W., Parker S.C., Evans K.E. Comput. Phys. Commun. 2010, 181:2102-2115.
143. ELATE. Elastic tensor analysis, online tool for analysis of elastic tensors,. http://progs.coudert.name/elate.
144. Coudert F.-X., Boutin A., Fuchs A.H., Neimark A.V. J. Phys. Chem. Lett. 2013, 4:3198-3205.
145. Ortiz A.U., Boutin A., Fuchs A.H., Coudert F.-X. Phys. Rev. Lett. 2012, 109:195502.
146. Ortiz A.U., Boutin A., Fuchs A.H., Coudert F.-X. J. Chem. Phys. 2013, 138:174703.
147. Horike S., Shimomura S., Kitagawa S. Nat. Chem. 2009, 1:695.
148. Coudert F.-X. Chem. Mater. 2015, 27:1905-1916.
149. Ortiz A.U., Boutin A., Coudert F.-X. Chem. Commun. 2014, 50:5867.
150. Niekiel F., Lannoeye J., Reinsch H., Munn A.S., Heerwig A., Zizak I., Kaskel S., Walton R.I., de Vos D., Llewellyn P., Lieb A., Maurin G., Stock N. Inorg. Chem. 2014, 53:4610-4620.
151. Cairns A.B., Goodwin A.L. Phys. Chem. Chem. Phys. 2015.
152. Miller W., Evans K.E., Marmier A. Appl. Phys. Lett. 2015, 106:231903.
153. Goodwin A.L., Keen D.A., Tucker M.G. Proc. Natl. Acad. Sci. 2008, 105:18708-18713.
154. Fortes A.D., Suard E., Knight K.S. Science 2011, 331:742-746.
155. Cairns A.B., Catafesta J., Levelut C., Rouquette J., van der Lee A., Peters L., Thompson A.L., Dmitriev V., Haines J., Goodwin A.L. Nat. Mater. 2013, 12:212-216.
156. Gatt R., Caruana-Gauci R., Grima J.N. Nat. Mater. 2013, 12:182-183.
157. Li W., Probert M.R., Kosa M., Bennett T.D., Thirumurugan A., Burwood R.P., Parinello M., Howard J.A.K., Cheetham A.K. J. Am. Chem. Soc. 2012, 134:11940-11943.
158. Serra-Crespo P., Dikhtiarenko A., Stavitski E., Juan-Alca niz J., Kapteijn F., Coudert F.-X., Gascon J. CrystEngComm 2015, 17:276-280.
159. Cai W., Katrusiak A. Nat Commun. 2014, 5.
160. Ortiz A.U., Boutin A., Gagnon K.J., Clearfield A., Coudert F.-X. J. Am. Chem. Soc. 2014, 136:11540-11545.
161. Niekiel F., Ackermann M., Guerrier P., Rothkirch A., Stock N. Inorg. Chem. 2013, 52:8699-8705.
162. Gagnon K.J., Beavers C.M., Clearfield A. J. Am. Chem. Soc. 2013, 135:1252-1255.
163. Ortiz A.U., Boutin A., Fuchs A.H., Coudert F.-X. J. Phys. Chem. Lett. 2013, 4:1861-1865.
164. Parrinello M. J. Chem. Phys. 1982, 76:2662.
165. Mouhat F., Coudert F.-X. Phys. Rev. B 2014, 90.
166. Bouëssel du Bourg L., Ortiz A.U., Boutin A., Coudert F.-X. APL Mater. 2014, 2:124110.
167. Grima J.N., Zammit V., Gatt R. Xjenza J. Malta Chamber Sci. 2006, 11:17-29.
168. Wu Y., Kobayashi A., Halder G.J., Peterson V.K., Chapman K.W., Lock N., Southon P.D., Kepert C.J. Angew. Chem. Int. Ed. 2008, 47:8929-8932.
169. Zhou W., Wu H., Yildirim T., Simpson J.R., Walker A.R.H. Phys. Rev. B 2008, 78.
170. Dubbeldam D., Walton K.S., Ellis D.E., Snurr R.Q. Angew. Chem. Int. Ed. 2007, 46:4496-4499.
171. Peterson V.K., Kearley G.J., Wu Y., Ramirez-Cuesta A.J., Kemner E., Kepert C.J. Angew. Chem. Int. Ed. 2010, 49:585-588.
172. Rimmer L.H.N., Dove M.T., Goodwin A.L., Palmer D.C. Phys. Chem. Chem. Phys. 2014, 16:21144-21152.
173. Mu B., Walton K.S. J. Phys. Chem. C 2011, 115:22748-22754.
174. Bristow J.K., Tiana D., Walsh A. J. Chem. Theory Comput. 2014, 10:4644-4652.
175. Butler K.T., Hendon C.H., Walsh A. J. Am. Chem. Soc. 2014, 136:2703-2706.
176. Allendorf M.D., Bauer C.A., Bhakta R.K., Houk R.J.T. Chem. Soc. Rev. 2009, 38:1330.
177. Cui Y., Yue Y., Qian G., Chen B. Chem. Rev. 2012, 112:1126-1162.
178. Silva C.G., Corma A., Garc’í H. J. Mater. Chem. 2010, 20:3141.
179. Allendorf M.D., Schwartzberg A., Stavila V., Talin A.A. Chem. Eur. J. 2011, 17:11372-11388.
180. Wang C., Xie Z., deKrafft K.E., Lin W. J. Am. Chem. Soc. 2011, 133:13445-13454.
181. Yang L.-M., Fang G.-Y., Ma J., Ganz E., Han S.S. Cryst. Growth Des. 2014, 14:2532-2541.
182. Flage-Larsen E., Røyset A., Cavka J.H., Thorshaug K. J. Phys. Chem. C 2013, 117:20610-20616.
183. Civalleri B., Napoli F., Noël Y., Roetti C., Dovesi R. CrystEngComm 2006, 8:364.
184. Hendon C.H., Wittering K.E., Chen T.-H., Kaveevivitchai W., Popov I., Butler K.T., Wilson C.C., Cruickshank D.L., Miljanić O.S., Walsh A. Nano Lett. 2015, 15:2149-2154.
185. Dan-Hardi M., Serre C., Frot T., Rozes L., Maurin G., Sanchez C., Férey G. J. Am. Chem. Soc. 2009, 131:10857-10859.
186. Butler K.T., Hendon C.H., Walsh A. ACS Appl. Mater. Interfaces 2014, 6:22044-22050.
187. Ling S., Slater B. J. Phys. Chem. C 2015, 119:16667-16677.
188. Hu Z., Deibert B.J., Li J. Chem. Soc. Rev. 2014, 43:5815-5840.
189. Marques M.A., Ullrich C.A., Nogueira F., Rubio A., Burke K., Gross E.K.U. Time-Dependent Density Functional Theory 2006, Springer, Berlin/Heidelberg.
190. Adamo C., Jacquemin D. Chem. Soc. Rev. 2013, 42:845-856.
191. Zhang H., Zhou L., Wei J., Li Z., Lin P., Du S. J. Mater. Chem. 2012, 22:21210.
192. Ji M., Hao C., Wang D., Li H., Qiu J. Dalton Trans. 2013, 42:3464-3470.
193. Ji M., Lan X., Han Z., Hao C., Qiu J. Inorg. Chem. 2012, 51:12389-12394.
194. Li J.-R., Kuppler R.J., Zhou H.-C. Chem. Soc. Rev. 2009, 38:1477.
195. Li J.-R., Ma Y., McCarthy M.C., Sculley J., Yu J., Jeong H.-K., Balbuena P.B., Zhou H.-C. Coord. Chem. Rev. 2011, 255:1791-1823.
196. Li J.-R., Sculley J., Zhou H.-C. Chem. Rev. 2012, 112:869-932.
197. Liu J., Thallapally P.K., McGrail B.P., Brown D.R., Liu J. Chem. Soc. Rev. 2012, 41:2308-2322.
198. Sumida K., Rogow D.L., Mason J.A., McDonald T.M., Bloch E.D., Herm Z.R., Bae T.-H., Long J.R. Chem. Rev. 2012, 112:724-781.
199. Brunauer S., Emmett P.H., Teller E. J. Am. Chem. Soc. 1938, 60:309-319.
200. Rouquerol J., Avnir D., Fairbridge C.W., Everett D.H., Haynes J.M., Pernicone N., Ramsay J.D.F., Sing K.S.W., Unger K.K. Pure Appl. Chem. 1994, 66.
201. Murray L.J., Dincă M., Long J.R. Chem. Soc. Rev. 2009, 38:1294.
202. Suh M.P., Park H.J., Prasad T.K., Lim D.-W. Chem. Rev. 2012, 112:782-835.
203. Yan Y., Yang S., Blake A.J., Schröder M. Acc. Chem. Res. 2014, 47:296-307.
204. Canivet J., Fateeva A., Guo Y., Coasne B., Farrusseng D. Chem. Soc. Rev. 2014, 43:5594-5617.
205. Burtch N.C., Jasuja H., Walton K.S. Chem. Rev. 2014, 114:10575-10612.
206. Wu H., Gong Q., Olson D.H., Li J. Chem. Rev. 2012, 112:836-868.
207. Lamia N., Jorge M., Granato M.A., Almeida Paz F.A., Chevreau H., Rodrigues A.E. Chem. Eng. Sci. 2009, 64:3246-3259.
208. Fuchs A.H., Cheetham A.K. J. Phys. Chem. B 2001, 105:7375-7383.
209. Smit B., Maesen T.L.M. Chem. Rev. 2008, 108:4125-4184.
210. Ungerer P., Tavitian B., Boutin A. Applications of Molecular Simulation in the Oil and Gas Industry 2005, Editions Technip.
211. Myers A.L., Monson P.A. Langmuir 2002, 18:10261-10273.
212. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1998, 102:2569-2577.
213. Ungerer P., Beauvais C., Delhommelle J., Boutin A., Rousseau B., Fuchs A.H. J. Chem. Phys. 2000, 112:5499.
214. Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A., Skiff W.M. J. Am. Chem. Soc. 1992, 114:10024-10035.
215. Mayo S.L., Olafson B.D., Goddard W.A. J. Phys. Chem. 1990, 94:8897-8909.
216. Fairen-Jimenez D., Lozano-Casal P., Düren T., Kaskel S., Llewellyn P., Rodriguez-Reinoso F., Seaton N.A. Proceedings of the 8th International Symposium on the Characterisation of Porous Solids, Royal Society of Chemistry 2009, 80-87.
217. Addicoat M.A., Vankova N., Akter I.F., Heine T. J. Chem. Theory Comput. 2014, 10:880-891.
218. Mulliken R.S. J. Chem. Phys. 1955, 23:1833.
219. Hirshfeld F.L. Theoret. Chim. Acta 1977, 44:129-138.
220. Bader R.F. Atoms in Molecules 1990, Wiley Online Library.
221. Breneman C.M., Wiberg K.B. J. Comput. Chem. 1990, 11:361-373.
222. Cieplak P., Cornell W.D., Bayly C., Kollman P.A. J. Comput. Chem. 1995, 16:1357-1377.
223. Campa ná C., Mussard B., Woo T.K. J. Chem. Theory Comput. 2009, 5:2866-2878.
224. Manz T.A., Sholl D.S. J. Chem. Theory Comput. 2010, 6:2455-2468.
225. Manz T.A., Sholl D.S. J. Chem. Theory Comput. 2012, 8:2844-2867.
226. Gabrieli A., Sant M., Demontis P., Suffritti G.B. J. Chem. Theory Comput. 2015, 11:3829-3843.
227. Kadantsev E.S., Boyd P.G., Daff T.D., Woo T.K. J. Phys. Chem. Lett. 2013, 4:3056-3061.
228. Watanabe T., Manz T.A., Sholl D.S. J. Phys. Chem. C 2011, 115:4824-4836.
229. Bureekaew S., Amirjalayer S., Tafipolsky M., Spickermann C., Roy T.K., Schmid R. Phys. Status Solidi B 2013, 250:1128-1141.
230. Vanduyfhuys L., Verstraelen T., Vandichel M., Waroquier M., Van Speybroeck V. J. Chem. Theory Comput. 2012, 8:3217-3231.
231. Vanduyfhuys L., Vandenbrande S., Verstraelen T., Schmid R., Waroquier M., Van Speybroeck V. J. Comput. Chem. 2015, 36:1015-1027.
232. Han S.S., Kim D., Jung D.H., Cho S., Choi S.-H., Jung Y. J. Phys. Chem. C 2012, 116:20254-20261.
233. Schmidt J.R., Yu K., McDaniel J.G. Acc. Chem. Res. 2015, 48:548-556.
234. McDaniel J.G., Li S., Tylianakis E., Snurr R.Q., Schmidt J.R. J. Phys. Chem. C 2015, 119:3143-3152.
235. Tafipolsky M., Schmid R. J. Phys. Chem. B 2009, 113:1341-1352.
236. Gurdal Y., Keskin S. Ind. Eng. Chem. Res. 2012, 51:7373-7382.
237. Myers A.L., Prausnitz J.M. AIChE J. 1965, 11:121-127.
238. Costa E., Sotelo J.L., Calleja G., Marrón C. AIChE J. 1981, 27:5-12.
239. Hamon L., Heymans N., Llewellyn P.L., Guillerm V., Ghoufi A., Vaesen S., Maurin G., Serre C., De Weireld G., Pirngruber G.D. Dalton Trans. 2012, 41:4052.
240. Suwanayuen S., Danner R.P. AIChE J. 1980, 26:76-83.
241. Wiersum A.D., Chang J.-S., Serre C., Llewellyn P.L. Langmuir 2013, 29:3301-3309.
242. Dickey A.N., Yazaydin A.O., Willis R.R., Snurr R.Q. Can. J. Chem. Eng. 2012, 90:825-832.
243. Yang Q., Xue C., Zhong C., Chen J.-F. AIChE J. 2007, 53:2832-2840.
244. Bae Y.-S., Mulfort K.L., Frost H., Ryan P., Punnathanam S., Broadbelt L.J., Hupp J.T., Snurr R.Q. Langmuir 2008, 24:8592-8598.
245. Cessford N.F., Seaton N.A., Düren T. Ind. Eng. Chem. Res. 2012, 51:4911-4921.
246. Fischer M., Kuchta B., Firlej L., Hoffmann F., Fröba M. J. Phys. Chem. C 2010, 114:19116-19126.
247. Chen L., Grajciar L., Nachtigall P., Düren T. J. Phys. Chem. C 2011, 115:23074-23080.
248. Yazaydin A.O., Snurr R.Q., Park T.-H., Koh K., Liu J., LeVan M.D., Benin A.I., Jakubczak P., Lanuza M., Galloway D.B., Low J.J., Willis R.R. J. Am. Chem. Soc. 2009, 131:18198-18199.
249. Chen L., Morrison C.A., Düren T. J. Phys. Chem. C 2012, 116:18899-18909.
250. Fischer M., Gomes J.R.B., Fröba M., Jorge M. Langmuir 2012, 28:8537-8549.
251. Yu D., Yazaydin A.O., Lane J.R., Dietzel P.D.C., Snurr R.Q. Chem. Sci. 2013, 4:3544.
252. Grajciar L., Nachtigall P., Bludský O., Rubeš M. J. Chem. Theory Comput. 2015, 11:230-238.
253. Rana M.K., Koh H.S., Hwang J., Siegel D.J. J. Phys. Chem. C 2012, 116:16957-16968.
254. Ji H., Park J., Cho M., Jung Y. ChemPhysChem 2014, 15:3157-3165.
255. Zang J., Nair S., Sholl D.S. J. Phys. Chem. C 2013, 117:7519-7525.
256. Dzubak A.L., Lin L.-C., Kim J., Swisher J.A., Poloni R., Maximoff S.N., Smit B., Gagliardi L. Nat. Chem. 2012, 4:810-816.
257. Lin L.-C., Lee K., Gagliardi L., Neaton J.B., Smit B. J. Chem. Theory Comput. 2014, 10:1477-1488.
258. Borycz J., Lin L.-C., Bloch E.D., Kim J., Dzubak A.L., Maurice R., Semrouni D., Lee K., Smit B., Gagliardi L. J. Phys. Chem. C 2014, 118:12230-12240.
259. Grimme S. J. Chem. Phys. 2006, 124:034108.
260. Grimme S. J. Comput. Chem. 2006, 27:1787.
261. Deb K., Sinha A. Evolutionary Multi-Criterion Optimization 2009, 110-124. Springer.
262. Lin Z.-J., Lü J., Hong M., Cao R. Chem. Soc. Rev. 2014, 43:5867-5895.
263. Schneemann A., Bon V., Schwedler I., Senkovska I., Kaskel S., Fischer R.A. Chem. Soc. Rev. 2014, 43:6062-6096.
264. Fairen-Jimenez D., Moggach S.A., Wharmby M.T., Wright P.A., Parsons S., Düren T. J. Am. Chem. Soc. 2011, 133:8900-8902.
265. Ania C.O., García-Pérez E., Haro M., Gutiérrez-Sevillano J.J., Valdés-Solís T., Parra J.B., Calero S. J. Phys. Chem. Lett. 2012, 3:1159-1164.
266. Coudert F.-X., Jeffroy M., Fuchs A.H., Boutin A., Mellot-Draznieks C. J. Am. Chem. Soc. 2008, 130:14294-14302.
267. Duane S., Kennedy A., Pendleton B.J., Roweth D. Phys. Lett. B 1987, 195:216-222.
268. Chempath S., Clark L.A., Snurr R.Q. J. Chem. Phys. 2003, 118:7635.
269. Dubbeldam D., Calero S., Ellis D.E., Snurr R.Q. Mol. Simul. 2015, 1-21.
270. Ghoufi A., Maurin G. J. Phys. Chem. C 2010, 114:6496-6502.
271. Ghoufi A., Subercaze A., Ma Q., Yot P., Ke Y., Puente-Orench I., Devic T., Guillerm V., Zhong C., Serre C., Férey G., Maurin G. J. Phys. Chem. C 2012, 116:13289-13295.
272. Watanabe S., Sugiyama H., Miyahara M. Adsorption 2008, 14:165-170.
273. Sugiyama H., Watanabe S., Tanaka H., Miyahara M.T. Langmuir 2012, 28:5093-5100.
274. Bousquet D., Coudert F.-X., Boutin A. J. Chem. Phys. 2012, 137:044118.
275. Bousquet D., Coudert F.-X., Fossati A.G.J., Neimark A.V., Fuchs A.H., Boutin A. J. Chem. Phys. 2013, 138:174706.
276. Shen V.K., Siderius D.W. J. Chem. Phys. 2014, 140:244106.
277. Wang Z., Cohen S.M. J. Am. Chem. Soc. 2009, 131:16675-16677.
278. Gee J.A., Sholl D.S. J. Phys. Chem. C 2013, 117:20636-20642.
279. Zhang C., Gee J.A., Sholl D.S., Lively R.P. J. Phys. Chem. C 2014, 118:20727-20733.
280. Numaguchi R., Tanaka H., Watanabe S., Miyahara M.T. J. Chem. Phys. 2014, 140:044707.
281. Ghysels A., Vanduyfhuys L., Vandichel M., Waroquier M., Van Speybroeck V., Smit B. J. Phys. Chem. C 2013, 117:11540-11554.
282. Coudert F.-X., Mellot-Draznieks C., Fuchs A.H., Boutin A. J. Am. Chem. Soc. 2009, 131:2442-2443.
283. Boutin A., Springuel-Huet M.-A., Nossov A., Gedeon A., Loiseau T., Volkringer C., Ferey G., Coudert F.-X., Fuchs A.H. Angew. Chem. Int. Ed. 2009, 48:8314-8317.
284. Coudert F.-X., Mellot-Draznieks C., Fuchs A.H., Boutin A. J. Am. Chem. Soc. 2009, 131:11329-11331.
285. Coudert F.-X. Phys. Chem. Chem. Phys. 2010, 12:10904.
286. Ortiz A.U., Springuel-Huet M.-A., Coudert F.-X., Fuchs A.H., Boutin A. Langmuir 2012, 28:494-498.
287. Chowdhury P., Bikkina C., Meister D., Dreisbach F., Gumma S. Microporous Mesoporous Mater. 2009, 117:406-413.
288. Garberoglio G., Skoulidas A.I., Johnson J.K. J. Phys. Chem. B 2005, 109:13094-13103.
289. Sing K., Rouquerol F., Rouquerol J. Adsorption by Powders and Porous Solids 1999, Academic Press, San Diego.
290. Silvestre-Albero J., Sepúlveda-Escribano A., Rodrí guez-Reinoso F., Kouvelos V., Pilatos G., Kanellopoulos N.K., Krutyeva M., Grinberg F., Kärger J., Spjelkavik A.I., Stöcker M., Ferreira A., Brouwer S., Kapteijn F., Weitkamp J., Sklari S.D., Zaspalis V.T., Jones D.J., de Menorval L.C., Lindheimer M., Caffarelli P., Borsella E., Tomlinson A.A.G., Linders M.J.G., Tempelman J.L., Bal E.A. Proceedings of the 8th International Symposium on the Characterization of Porous Solids, 318 2009.
291. Fang Z., Dürholt J.P., Kauer M., Zhang W., Lochenie C., Jee B., Albada B., Metzler-Nolte N., Pöppl A., Weber B., Muhler M., Wang Y., Schmid R., Fischer R.A. J. Am. Chem. Soc. 2014, 136:9627-9636.
292. Barin G., Krungleviciute V., Gutov O., Hupp J.T., Yildirim T., Farha O.K. Inorg. Chem. 2014, 53:6914-6919.
293. Ghosh P., Colón Y.J., Snurr R.Q. Chem. Commun. 2014, 50:11329.
294. Cliffe M.J., Wan W., Zou X., Chater P.A., Kleppe A.K., Tucker M.G., Wilhelm H., Funnell N.P., Coudert F.-X., Goodwin A.L. Nat. Commun. 2014, 5:4176.
295. Walton K.S., Snurr R.Q. J. Am. Chem. Soc. 2007, 129:8552-8556.
296. Sillar K., Sauer J. J. Am. Chem. Soc. 2012, 134:18354-18365.
297. Lalena J.N., Cleary D.A. Principles of Inorganic Materials Design 2010, John Wiley & Sons.
298. Auerbach S.M., Carrado K.A., Dutta P.K. Handbook of Zeolite Science and Technology 2003, CRC Press.
299. Øien S., Wragg D., Reinsch H., Svelle S., Bordiga S., Lamberti C., Lillerud K.P. Crystal Growth & Design 2014, 14:5370-5372.
300. Vermoortele F., Bueken B., Le Bars G., Van de Voorde B., Vandichel M., Houthoofd K., Vimont A., Daturi M., Waroquier M., Van Speybroeck V., Kirschhock C., De Vos D.E. J. Am. Chem. Soc. 2013, 135:11465-11468.
301. Tu B., Pang Q., Wu D., Song Y., Weng L., Li Q. J. Am. Chem. Soc. 2014, 136:14465-14471.
302. Furukawa H., Müller U., Yaghi O.M. Angew. Chem. Int. Ed. 2015, 54:3417-3430.
303. Taylor J.M., Dekura S., Ikeda R., Kitagawa H. Chem. Mater. 2015, 27:2286-2289.
304. Fang Z., Bueken B., De Vos D.E., Fischer R.A. Angew. Chem. Int. Ed. 2015, 54:7234-7254.
305. C. J. Cramer (at ChemProfCramer), 5 June 2015 tweet,. https://twitter.com/ChemProfCramer/status/606715379902214144.
306. Chizallet C., Lazare S., Bazer-Bachi D., Bonnier F., Lecocq V., Soyer E., Quoineaud A.-A., Bats N. J. Am. Chem. Soc. 2010, 132:12365-12377.
307. Cliffe M.J., Hill J.A., Murray C.A., Coudert F.-X., Goodwin A.L. Phys. Chem. Chem. Phys. 2015, 17:11586-11592.
308. Karagiaridi O., Bury W., Sarjeant A.A., Stern C.L., Farha O.K., Hupp J.T. Chem. Sci. 2012, 3:3256.
309. Karagiaridi O., Bury W., Mondloch J.E., Hupp J.T., Farha O.K. Angew. Chem. Int. Ed. 2014, 53:4530-4540.
310. Deria P., Mondloch J.E., Karagiaridi O., Bury W., Hupp J.T., Farha O.K. Chem. Soc. Rev. 2014, 43:5896-5912.
311. Besara T., Jain P., Dalal N.S., Kuhns P.L., Reyes A.P., Kroto H.W., Cheetham A.K. Proc. Natl. Acad. Sci. 2011, 108:6828-6832.
312. Bennett T.D., Cheetham A.K. Acc. Chem. Res. 2014, 47:1555-1562.
313. T. D. Bennett, J.-C. Tan, Y. Z. Yue, C. Ducati, N. Terril, H. H. M. Yeung, Z. Zhou, W. Chen, S. Henke, A. K. Cheetham, G. N. Greaves (2014). ArXiv:1409.3980. http://arxiv.org/abs/1409.3980.
314. Fernandez M., Boyd P.G., Daff T.D., Aghaji M.Z., Woo T.K. J. Phys. Chem. Lett. 2014, 5:3056-3060.
315. Thornton A.W., Winkler D.A., Liu M.S., Haranczyk M., Kennedy D.F. RSC Adv. 2015, 5:44361-44370.
316. Yildiz Z., Uzun H. Microporous Mesoporous Mater. 2015, 208:50-54.
317. Majda D., Paz F., Friedrichs O., Foster M., Simperler A., Bell R., Klinowski J. J. Phys. Chem. C 2008, 112:1040-1047.
318. Blatov V.A., Ilyushin G.D., Proserpio D.M. Chem. Mater. 2013, 25:412-424.
319. Li Y., Yu J., Xu R. Angew. Chem. Int. Ed. 2013, 52:1673-1677.
320. Edgar M., Mitchell R., Slawin A.M.Z., Lightfoot P., Wright P.A. Chem. Eur. J. 2001, 7:5168-5175.
321. Tian C.-B., Chen R.-P., He C., Li W.-J., Wei Q., Zhang X.-D., Du S.-W. Chem. Commun. 2014, 50:1915.
322. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollman P.A. J. Am. Chem. Soc. 1995, 117:5179-5197.
323. Zheng B., Sant M., Demontis P., Suffritti G.B. J. Phys. Chem. C 2012, 116:933-938.
324. Hu Z., Zhang L., Jiang J. J. Chem. Phys. 2012, 136:244703.
325. Wu X., Huang J., Cai W., Jaroniec M. RSC Adv. 2014, 4:16503-16511.
326. Salles F., Ghoufi A., Maurin G., Bell R.G., Mellot-Draznieks C., Férey G. Angew. Chem. Int. Ed. 2008, 47:8487-8491.
327. Coombes D.S., Cora F., Mellot-Draznieks C., Bell R.G. J. Phys. Chem. C 2009, 113:544-552.
328. Zhang L., Hu Z., Jiang J. J. Am. Chem. Soc. 2013, 135:3722-3728.
329. Dybtsev D.N., Chun H., Kim K. Angew. Chem. Int. Ed. 2004, 43:5033-5036.
330. Kondo M., Furukawa S., Hirai K., Tsuruoka T., Reboul J., Uehara H., Diring S., Sakata Y., Sakata O., Kitagawa S. J. Am. Chem. Soc. 2014, 136:4938-4944.
331. Triguero C., Coudert F.-X., Boutin A., Fuchs A.H., Neimark A.V. J. Phys. Chem. Lett. 2011, 2:2033-2037.
332. Triguero C., Coudert F.-X., Boutin A., Fuchs A.H., Neimark A.V. J. Chem. Phys. 2012, 137:184702.
333. Yoneya M., Tsuzuki S., Aoyagi M. Phys. Chem. Chem. Phys. 2015, 17:8649-8652.
334. Jin L., Auerbach S.M., Monson P.A. J. Phys. Chem. C 2010, 114:14393-14401.
335. Auerbach S.M., Fan W., Monson P.A. Int. Rev. Phys. Chem. 2014, 34:35-70.