Journal Articles



232. Y.G. Chung, P. Bai, M. Haranczyk, K.T. Leperi, P. Li, H. Zhang, T. Wang, T. Duerinck, F. You, J.T. Hupp, O.K. Farha, J.I. Siepmann, R.Q. Snurr, "Computational screening of nanoporous materials for hexane and heptane isomer separation," Chem. Mater., in press.

231. S.J. Stoneburner, V. Livermore, M. McGreal, K.D. Vogiatzis, D. Yu, R.Q. Snurr, L. Gagliardi, "Catechol-ligated transition metals: A quantum chemical study on a promising system for gas separation," J. Phys. Chem. C 121, 10463-10469 (2017). (Cover art)

230. P. Liao, R.B. Getman, R.Q. Snurr, "Optimizing open iron sites in metal-organic frameworks for ethane oxidation: A first-principles study," ACS Appl. Mater. Interfaces, in press.

229. N.S. Bobbitt, M.L. Mendonca, A.J. Howarth, T. Islamoglu, J.T. Hupp, O.K. Farha, R.Q. Snurr, "Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents," Chem. Soc. Rev. 46, 3357-3385 (2017).

228. D.A. Gómez-Gualdrón, T.C. Wang, P. Garcia-Holley, R.M. Sawelewa, E. Argueta, R.Q. Snurr, J.T. Hupp, T. Yildirim, O.K. Farha, "Understanding volumetric and gravimetric hydrogen adsorption trade-off in metal-organic frameworks," ACS Appl. Mater. Interfaces, in press.

227. P.Z. Moghadam, J.F. Ivy, R.K. Arvapally, A.M. dos Santos, J.C. Pearson, L. Zhang, E. Tyllianakis, P. Ghosh, I.W.H. Oswald, U. Kaipa, X. Wang, A.K. Wilson, R.Q. Snurr, M.A. Omary, "Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation," Chem. Sci. 8, 3989-4000 (2017).

226. D. Nazarian, J.S. Camp, Y.G. Chung, R.Q. Snurr, D.S. Sholl, "Large-scale refinement of metal- organic framework structures using DFT," Chem. Mater. 29, 2521-2528 (2017).

225. S. Pellizzeri, I.A. Jones, H.A. Doan, R.Q. Snurr, R.B. Getman, "Using gas-phase clusters to screen porphyrin-supported nanocluster catalysts for ethane oxidation to ethanol," Catal. Lett. 146, 2566-2573 (2016).

224.Q. Chen, J. Sun, P. Li, I. Hod, P.Z. Moghadam, Z.S. Kean, R.Q. Snurr, J.T. Hupp, O.K. Farha, J.F. Stoddart, "A redox-active bistable molecular switch mounted inside a metal-organic framework," J. Am. Chem. Soc. 138, 14242-14245 (2016).

223. P. Deria, D.A. Gómez-Gualdrón, I. Hod, R.Q. Snurr, J.T. Hupp, O.K. Farha, "Framework-topology-dependent catalytic activity of zirconium-based (porphinato)zinc(II) MOFs," J. Am. Chem. Soc. 138, 14449-14457 (2016).

222. N.S. Bobbitt, J. Chen, R.Q. Snurr, "High-throughput screening of metal-organic frameworks for hydrogen storage at cryogenic temperature," J. Phys. Chem. C 120, 27328-27341 (2016).

221. S. Kwon, P. Liao, P.C. Stair, R.Q. Snurr, "Alkaline-earth metal-oxide overlayers on TiO2: Application toward CO2 photoreduction," Catal. Sci. Technol. 6, 7885-7895 (2016).

220. P.J. Meza-Morales, D.A. Gómez-Gualdrón, R.A. Arrieta-Perez, A.J. Hernandez-Maldonado, R.Q. Snurr, M.C. Curet-Arana, "CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments," Dalton Trans. 45, 17168-17178 (2016).

219. S. Li, Y.G. Chung, R.Q. Snurr, "High-throughput screening of metal-organic frameworks for CO2 capture in the presence of water," Langmuir 32, 10368-10376 (2016).

218. P. Li, S.-Y. Moon, M.A. Guelta, L. Lin, D.A. Gómez-Gualdrón, R.Q. Snurr, S.P. Harvey, J.T. Hupp, O.K. Farha, "Nanosizing a metal-organic framework enzyme carrier for accelerating nerve agent hydrolysis," ACS Nano 10, 9174-9192 (2016).

217. D.A. Gómez-Gualdrón, Y.J. Colón, X. Zhang, T.C. Wang, Y.-S. Chen, J.T. Hupp, T. Yildirim, O.K. Farha, J. Zhang, R.Q. Snurr, "Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage," Energy Environ. Sci. 9, 3279-3289 (2016).

216. Y.-L. Wu, N.E. Horwitz, K.-S. Chen, D.A. Gómez-Gualdrón, N.S. Luu, L. Ma, T.C. Wang, M.C. Hersam, J.T. Hupp, O.K. Farha, R.Q. Snurr, M.R. Wasielewski, "G-Quadruplex organic frameworks," Nature Chem. 9, 466-472 (2017).

215. Y.G. Chung, D.A. Gómez-Gualdrón, P. Li, K.T. Leperi, P. Deria, H. Zhang, N.A. Vermuleen, J.F. Stoddart, F. You, J.T. Hupp, O.K. Farha, R.Q. Snurr, "In silico discovery of metal-organic frameworks for pre-combustion CO2 capture using a genetic algorithm," Sci. Adv. 2, e1600909 (2016).

214. P. Li, J.A. Modica, A.J. Howarth, E. Vargas L., P.Z. Moghadam, R.Q. Snurr, M. Mrksich, J.T. Hupp, O.K. Farha, "Toward design rules for enzyme immobilization in hierarchical mesoporous metal-organic frameworks," Chem 1, 154-169 (2016).

213. K.J. Hartlieb, J.M. Holcroft, P.Z. Moghadam, N.A. Vermeulen, M.M. Algaradah, M.S. Nassar, Y.Y. Botros, R.Q. Snurr, J.F. Stoddart, "CD-MOF: A versatile separation medium," J. Am. Chem. Soc. 138, 2292-2301 (2016).

212. D.A. Gómez-Gualdrón, C. Simon, W. Lassman, D. Chen, R.L. Martin, M. Haranczyk, O.K. Farha, B. Smit, R.Q. Snurr, "Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials," Chem. Eng. Sci. 159, 18-30 (2017).

211. D.A. Gómez-Gualdrón, P.Z. Moghadam, J.T. Hupp, O.K. Farha, R.Q. Snurr, "Application of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks," J. Am. Chem. Soc. 138, 215-224 (2016).

210. M.J. Katz, A.J. Howarth, P.Z. Moghadam, J.B. DeCoste, R.Q. Snurr, J.T. Hupp, O.K. Farha, "High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27," Dalton Trans. 45, 4150-4153 (2016).

209. K.T. Leperi, R.Q. Snurr, F. You, "Optimization of two-stage pressure/vacuum swing adsorption with variable dehydration level for post-combustion carbon capture," Ind. Eng. Chem. Res. 55, 3338-3350 (2016).

208. P. Deria, D.A. Gómez-Gualdrón, W. Bury, H.T. Schaef, T.C. Wang, P.K. Thallapally, A.A. Sarjeant, R.Q. Snurr, J.T. Hupp, O.K. Farha, "Ultraporous, water stable, and breathing zirconium-based metal-organic frameworks with ftw topology," J. Am. Chem. Soc. 137, 13183-13190 (2015).

207. P.Z. Moghadam, D. Fairen-Jimenez, R.Q. Snurr, "Efficient identification of hydrophobic MOFs: Application in the capture of toxic industrial chemicals," J. Mater. Chem. A 4, 529-536 (2016).

206. D.A. Gómez-Gualdrón, S.T. Dix, R.B. Getman, R.Q. Snurr, "A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation," Phys. Chem. Chem. Phys. 17, 27596 - 27608 (2015).

205. E. Vargas L., R.Q. Snurr, "Heterogeneous diffusion of alkanes in the hierarchical metal-organic framework NU-1000," Langmuir 31, 10056-10065 (2015).

204. P. Deria, S. Li, H. Zhang, R.Q. Snurr, J.T. Hupp, O.K. Farha, "A MOF platform for incorporation of complementary organic motifs for CO2 binding,"Chem. Commun. 51, 12478-12481 (2015).

203. P.R. McGonigal, P. Deria, I. Hod, P.Z. Moghadam, A.-J. Avestro, N.E. Horwitz, I.C. Gibbs-Hall, A.K. Blackburn, D. Chen, Y.Y. Botros, M.R. Wasielewski, R.Q. Snurr, J.T. Hupp, O.K. Farha, J.F. Stoddart, "Electrochemically addressable trisradical rotaxanes organized within a metal-organic framework," Proc. Natl. Acad. Sci. 112, 11161-11168 (2015).

202. P. Deria, Y.G. Chung, R.Q. Snurr, J.T. Hupp, O.K. Farha, "Water stabilization of Zr6-based metal-organic frameworks via solvent-assisted ligand incorporation," Chem. Sci. 6, 5172-5176 (2015).

201. Y.P. Zeng, P.Z. Moghadam, R.Q. Snurr, "Pore size dependence of adsorption and separation of thiophene/benzene mixtures in zeolites," J. Phys. Chem. C 119, 15263-15273 (2015).

200. B.J. Sikora, Y.J. Colon, R.Q. Snurr, "Continuous fractional component Monte Carlo simulations of high-density adsorption in metal-organic frameworks," Molec. Sim. 41, 1339-1347 (2015).

199. S. Kwon, N.M. Schweitzer, S.Y. Park, P.C. Stair, R.Q. Snurr, "A kinetic study of vapor-phase cyclohexene epoxidation by H2O2 over mesoporous TS-1," J. Catal. 326, 107-115 (2015).

198. T.C. Wang, W. Bury, D.A. Gómez-Gualdrón, N.A. Vermeulen, J.E. Mondloch, P. Deria, K. Zhang, P.Z. Moghadam, A.A. Sarjeant R.Q. Snurr, J.F. Stoddart, J.T. Hupp, O.K. Farha, "Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory," J. Am. Chem. Soc. 137, 3585-3591 (2015).

197. K.C. Kim, P.Z. Moghadam, D. Fairen-Jimenez, R.Q. Snurr, "Computational screening of metal catecholates for ammonia capture in metal-organic frameworks," Ind. Eng. Chem. Res. 54, 3257-3267 (2015).

196. P.Z. Moghadam, P. Ghosh, R.Q. Snurr, "Understanding the effects of pre-adsorbed perfluoroalkanes on the adsorption of water and ammonia in MOFs," J. Phys. Chem. C 119, 3163-3170 (2015).

195. J.G. McDaniel, S. Li, E. Tylianakis, R.Q. Snurr, J.R. Schmidt, "Evaluation of force field performance for high-throughput screening of gas uptake in metal-organic frameworks," J. Phys. Chem. C 119, 3143-3152 (2015).

194. J.M. Holcroft, K.J. Hartlieb, P.Z. Moghadam, J.G. Bell, G. Barin, D.P. Ferris, E.D. Bloch, M.M. Algaradah, M.S. Nassar, Y.Y. Botros, K.M. Thomas, J.R. Long, R.Q. Snurr, J.F. Stoddart, "Carbohydrate-mediated purification of petrochemicals," J. Am. Chem. Soc. 137, 5706-5719 (2015). (Highlighted in Chemical & Engineering News)

193. H. Zhang, P. Deria, O.K. Farha, J.T. Hupp, R.Q. Snurr, "A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks," Energy Environ. Sci. 8, 1501-1510 (2015).

192. C.M. Simon, J. Kim, D.A. Gómez-Gualdrón, J.S. Camp, Y.G. Chung, R.L. Martin, R. Mercado, M.W. Deem, D. Gunter, M. Haranczyk, D.S. Sholl, R.Q. Snurr, B. Smit, "The materials genome in action: Identifying the performance limits for methane storage," Energy Environ. Sci. 8, 1190-1199 (2015). (Cover art)

191. D. Dubbeldam, S. Calero, D.E. Ellis, R.Q. Snurr, "RASPA: Molecular simulation software for adsorption and diffusion in flexible nanoporous materials," Molec. Sim. 42, 81-101 (2016).

190. J.E. Mondloch, M.J. Katz, W.C. Isley III, P. Ghosh, P. Liao, W. Bury, G. Wagner, M. Hall, J.B. DeCoste, G. Peterson, L. Gagliardi, R.Q. Snurr, C.J. Cramer, J.T. Hupp, O.K. Farha, "Decomposing chemical warfare agents utilizing metal-organic frameworks," Nature Mater. 14, 512-516 (2015). (Highlighted in Science, Nature Materials, Chemical & Engineering News, Materials Today, etc.)

189. S. Chakraborty, Y.J. Colon, R.Q. Snurr, S.T. Nguyen, "Hierarchically porous organic polymers: Highly enhanced gas uptake and transport through templated synthesis," Chem. Sci. 6, 384-389 (2015).

188. Y.G. Chung, J. Camp, M. Haranczyk, B.J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O.K. Farha, D.S. Sholl, R.Q. Snurr, "Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals," Chem. Mater. 26, 6185-6192 (2014).

187. P. Ghosh, Y.J. Colon, R.Q. Snurr, "Water adsorption in UiO-66: The importance of defects," Chem. Commun., 50, 11329-11331 (2014).

186. D.A. Gómez-Gualdrón, O.V. Gutov, V. Krungleviciute, B. Borah, J. Mondloch, J.T. Hupp, T. Yildirim, O.K. Farha, R.Q. Snurr, "Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane,"Chem. Mater., 26, 5632-5639 (2014).

185. B. Borah, H. Zhang, R.Q. Snurr, "Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage," Chem. Eng. Sci., 124, 135-143 (2015).

184. O.V. Gutov, W. Bury, D.A. Gómez-Gualdrón, V. Krungleviciute, D. Fairen-Jimenez, J.E. Mondloch, A.A. Sarjeant, S.S. Al-Juaid, R.Q. Snurr, J.T. Hupp, T. Yildirim, O.K. Farha, "A water stable zirconium-based metal-organic framework material with high surface area and gas storage capacities," Chem. Eur. J. 20, 12389-12393 (2014).

183. D.A. Gómez-Gualdrón, C.E. Wilmer, O.K. Farha, J.T. Hupp, R.Q. Snurr, “Exploring the limits of methane storage and delivery in nanoporous materials,” J. Phys. Chem. C 118, 6941-6951 (2014).

182. K.C. Kim, C.Y. Lee, D. Fairen-Jimenez, S.T. Nguyen, J.T. Hupp, R.Q. Snurr, “Computational study of propylene and propane binding in metal-organic frameworks containing highly-exposed Cu+ or Ag+ cations,” J. Phys. Chem. C 118, 9086-9092 (2014).

181. Y.J. Colon, R.Q. Snurr, “High-throughput computational screening of metal-organic frameworks,” Chem. Soc. Rev. 43, 5735-5749 (2014).

180. G. Barin, V. Krungleviciute, D.A. Gómez-Gualdrón, A.A., Sarjeant, R.Q. Snurr, J.T. Hupp, T. Yildirim, O.K. Farha, “Isoreticular series of (3,24)-connected metal–organic frameworks: Facile synthesis and high methane uptake properties,” Chem. Mater. 26, 1912-1917 (2014).

179. Y.J. Colon, D. Fairen-Jimenez, C.E. Wilmer, R.Q. Snurr, “High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature,” J. Phys. Chem. C 118, 5383-5389 (2014).

178. R.D. Kennedy, D.J. Clingerman, W. Morris, C.E. Wilmer, A.A. Sarjeant, C.L. Stern, M. O’Keeffe, R.Q. Snurr, J.T. Hupp, O.K. Farha, C.A. Mirkin, “Metallacarborane-based metal–organic framework with a complex topology,” Cryst. Growth Design 14, 1324-1330 (2014).

177. P. Ghosh, K.C. Kim, R.Q. Snurr, “Modeling water and ammonia adsorption in hydrophobic metal-organic frameworks: Single components and mixtures,” J. Phys. Chem. C, 118, 1102-1110 (2014).

176. G. Tuci, G. Giambastiani, S. Kwon, P.C. Stair, R.Q. Snurr, A. Rossin, “Chiral Co(II) metal-organic framework in the heterogeneous catalytic oxidation of alkenes under aerobic and anaerobic conditions,” ACS Catal. 4, 1032-1039 (2014).

175. Y.J. Colon, R. Krishna, R.Q. Snurr, “Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16,” Micropor. Mesopor. Mater. 185, 190-196 (2014).

174. M.C. Bernini, D. Fairen-Jimenez, M. Pasinetti, A.J. Ramirez-Pastor, R.Q. Snurr, “Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations,” J. Mater. Chem. B 2, 766-774 (2014).

173. Z.W. Qiao, A. Torres-Knoop, D. Fairen-Jimenez, D. Dubbeldam, J. Zhou, R.Q. Snurr, “Parallel tempering simulations of the enantioselective adsorption of chiral alcohols in a homochiral metal-organic framework,” AIChE J. 60, 2324-2334 (2014).

172. P. Deria, J.E. Mondloch, E. Tylianakis, P. Ghosh, W. Bury, R.Q. Snurr, J.T. Hupp, O.K. Farha, “Perfluoroalkane functionalization of NU-1000 via solvent-assisted ligand incorporation: Synthesis and CO2 adsorption studies,” J. Am. Chem. Soc. 135, 16801-16804 (2013).

171. Z. Hulvey, K.V. Lawler, Z.W. Qiao, J. Zhou, D. Fairen-Jimenez, R.Q. Snurr, S.V. Ushakov, A. Navrotsky, C.M. Brown, P.M. Forster, “Noble gas adsorption in copper trimesate, HKUST-1: An ex-perimental and computational study,” J. Phys. Chem. C 117, 20116-20126 (2013).

170. B.J. Sikora, R. Winnegar, D.M. Proserpio, R.Q. Snurr, “Textural properties of a large collection of computationally constructed MOFs and zeolites,” Micropor. Mesopor. Materials 186, 207-213 (2014).

169. M.H. Weston, Y.J. Colon, Y.-S. Bae, S.J. Garibay, R.Q. Snurr, O.K. Farha, J.T. Hupp, S.T. Nguyen, “High propylene/propane adsorption selectivity in a copper(catecholate)-decorated porous organic polymer,” J. Mater. Chem. A 2, 299-302 (2014).

168. Y.-S. Bae, J. Liu, C.E. Wilmer, H. Sun, A.N. Dickey, M.B. Kim, A.I. Benin, R.R. Willis, D. Barpaga, M.D. LeVan, R.Q. Snurr, “Effect of pyridine modification of Ni/DOBDC on CO2 capture under humid conditions,” Chem. Commun.. 50, 3296-3298 (2014).

167. R.D. Kennedy, Y. Peng. D.J. Clingerman, J.E. Mondloch, V. Krungleviciute, C.E. Wilmer, A.A. Sarjeant, R.Q. Snurr, J.T. Hupp, T. Yildirim, O.K. Farha, C.A. Mirkin, “A carborane-based metal-organic framework with high methane and hydrogen capacities,” Chem. Mater. 25, 3539-3543 (2013).

166. M.J. Katz, Z.J. Brown, Y.J. Colon, P.W. Siu, K.A. Scheidt, R.Q. Snurr, J.T. Hupp, O.K. Farha, “A facile synthesis of UiO-66, UiO-67 and their derivatives,” Chem. Commun. 49, 9449-9451 (2013).

165. J.E. Mondloch, W. Bury, D. Fairen-Jimenez, S. Kwon, E.J. DeMarco, M.H. Weston, A.A. Sarjeant, S.T. Nguyen, P.C. Stair, R.Q. Snurr, O.K. Farha, J.T. Hupp, “Vapor-phase metallation by atomic layer deposition in a metal–organic framework,” J. Am. Chem. Soc. 135, 10294–10297 (2013). (Highlighted in Chemical & Engineering News)

164. D. Yu, A.O. Yazaydin, J.R. Lane, P.D.C. Dietzel, R.Q. Snurr, “A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals,” Chem. Sci. 4, 3544-3556 (2013).

163. S. Chempath, T. Düren, L. Sarkisov, R.Q. Snurr, “Experiences with the publicly available multipurpose simulation code, Music,” Molec. Sim. 39, 1223-1232 (2013).

162. Y.J. Colon, S.K. Brand, R.Q. Snurr, “Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks,” Chem. Phys. Lett. 577, 76-81 (2013).

161. P. Bai, P. Ghosh, J. Sung, D. Kohen, R.Q. Snurr, J.I. Siepmann, "A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704," Fluid Phase Equilibria 366, 146-151 (2014).

160. Y. Peng, G. Srinivasa, C.E. Wilmer, I. Eryazici, R.Q. Snurr, J.T. Hupp, T. Yildirim, O.K. Farha, "Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111," Chem. Commun. 49, 2992-2994 (2013).

159. M.B. Lalonde, R.B. Getman, J.Y. Lee, J.M. Roberts, A.A. Sarjeant, K.A. Scheidt, P.A. Georgiev, J.P. Embs, J. Eckert, O.K. Farha, R.Q. Snurr, J.T. Hupp, “A zwitterionic metal-organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies,” CrystEngComm 15, 9408-9414 (2013).

158. M. Fernandez, T.K. Woo, C.E. Wilmer, R.Q. Snurr, "Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks," J. Phys. Chem. C 117, 7681-7689 (2013).

157. W. Bury, D. Fairen-Jimenez, M.B. Lalonde, R.Q. Snurr, O.K. Farha, J.T. Hupp, "Control over catenation in pillared paddlewheel metal-organic framework materials via solvent assisted linker ex-change," Chem. Mater. 25, 739-744 (2013).

156. K.C. Kim, D. Yu, R.Q. Snurr, "Computational screening of functional groups for ammonia capture in metal-organic frameworks," Langmuir 29, 1446-1456 (2013).

155. X.Y. Bao, R.Q. Snurr, L.J. Broadbelt, "Insights into the complexity of chiral recognition by a three-point model," Micropor. Mesopor. Materials 172, 44-50 (2013).

154. H.-J. Son, S. Jin, S. Patwardhan, S.J. Wezenberg, N.C. Jeong, M. So, C.E. Wilmer, A.A. Sarjeant, G.C. Schatz, R.Q. Snurr, O.K. Farha, G.P. Wiederrecht, J.T. Hupp, "Light harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks," J. Am. Chem. Soc. 135, 862-869 (2013).

153. S.K. Brand, Y.J. Colon, R.B. Getman, R.Q. Snurr, "Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage," Micropor. Mesopor. Materials 171, 103-109 (2013).

152. Y.-S. Bae, B.G. Hauser, Y.J. Colon, J.T. Hupp, O.K. Farha, R.Q. Snurr, "High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites," Micropor. Mesopor. Materials 169, 176-179 (2013).

151. C.E. Wilmer, O.K. Farha, T. Yildirim, I. Eryazici, V. Krungleviciute, A.A. Sarjeant, R.Q. Snurr, J.T. Hupp, "Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases," Energy & Environ. Sci. 6, 1158-1163 (2013). (Highlighted in Chemistry Views and Chemistry World)

150. N.L. Strutt, D. Fairen-Jimenez, J. Iehl, M.B. Lalonde, R.Q. Snurr, O.K. Farha, J.T. Hupp, J.F. Stoddart, "Incorporation of an A1/A2-difunctionalized pillar[5]arene into a metal-organic framework," J. Am. Chem. Soc. 134, 17436-17439 (2012).

149. C.E. Wilmer, O.K. Farha, Y.-S. Bae, J.T. Hupp, R.Q. Snurr, "Structure-property relationships of porous materials for carbon dioxide separation and capture," Energy & Environ. Sci. 5, 9849-9856 (2012). (Cover art)

148. D. Fairen-Jimenez, Y.J. Coln, O.K. Farha, Y.-S. Bae, J.T. Hupp, R.Q. Snurr, "Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology," Chem. Commun., 48, 10496-10498 (2012).

147. O.K. Farha, I. Eryazici, N.C. Jeong, B.G. Hauser, C.E. Wilmer, A.A. Sarjeant, R.Q. Snurr, S.T. Nguyen, A.Ӧ. Yazaydin, J.T. Hupp, "Metal-organic framework materials with ultrahigh surface areas: Is the sky the limit?" J. Am Chem. Soc., 134, 15016-15021 (2012).

146. C.E. Wilmer, K.C. Kim, R.Q. Snurr, "An extended charge equilibration method," J. Phys. Chem. Lett., 3, 2506-2511 (2012).

145. O.K. Farha, C.E. Wilmer, I. Eryazici, B.G. Hauser, P.A. Parilla, K. O'Neill, A.A. Sarjeant, S.T. Nguyen, R.Q. Snurr, J.T. Hupp, "Designing higher surface area metal-organic frameworks: Are triple bonds better than phenyls?" J. Am. Chem. Soc., 134, 9860-9863 (2012).

144. D.C. Ford, D. Dubbeldam, R.Q. Snurr, V. Künzel, M. Wehring, F. Stallmach, J. Kärger, U. Müller, "Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: Simulation and experiment," J. Phys. Chem. Lett., 3, 930-933 (2012).

143. J.J. Gassensmith, R.A. Smaldone, R.S. Forgan, C.E. Wilmer, D.B. Cordes, Y.Y. Botros, A.M.Z. Slawin, R.Q. Snurr, J.F. Stoddart, "Polyporous metal-coordination frameworks," Org. Lett., 14, 1460-1463 (2012).

142. S.D. Burd, S.Ma, J.A. Perman, B.J. Sikora, R.Q. Snurr, P.K. Thallapally, J. Tian, L. Wojtas, M.J. Zaworotko, "Highly selective carbon dioxide uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4'-bipyridine; bpy-2 = 1,2,-bis(4-pyridyl)ethene)," J. Am. Chem. Soc., 134, 3663-3666 (2012).

141. B.J Sikora, C.E. Wilmer, M.L. Greenfield, R.Q. Snurr, "Thermodynamic analysis of Xe/Kr selectivity in over 137,000 hypothetical metal-organic frameworks," Chemical Science, 3, 2217-2223 (2012). (Cover art)

140. R.K. Totten, P. Ryan, B. Kang, S.J. Lee, L.J. Broadbelt, R.Q. Snurr, J.T. Hupp, S.T. Nguyen, "Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers," Chem. Commun., 48, 4178-4180 (2012).

139. S. Amirjalayer, R.Q. Snurr, R. Schmid, "Prediction of structure and properties of boron-based covalent organic frameworks by a first principles derived force field," J. Phys. Chem. C, 116, 4921-4929 (2012).

138. D. Yuan, R.B. Getman, Z. Wei, R.Q. Snurr, H-.C. Zhou, "Stepwise adsorption in a mesoporous metal-organic framework: Experimental and computational analysis," Chem. Commun., 48, 3297-3299 (2012).

137. Y.-S. Bae, C.Y. Lee, K.C. Kim, O.K. Farha, P. Nickias, J.T. Hupp, S.T. Nguyen, R.Q. Snurr, "High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites," Angew. Chem. Intl. Ed., 51, 1857-1860 (2012).

136. D. Yu, P. Ghosh, R.Q. Snurr, "Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks," Dalton Trans., 41, 3962-3973 (2012).

135. X.Y. Bao, C.-Y. Sung, R.Q. Snurr, L.J. Broadbelt, "The rate-determining step in the NOx reduction mechanism on BaY zeolites and the importance of long-range lattice effects," ACS Catalysis, 2, 350-359 (2012). (Cover art)

134. R.S. Forgan, R.A. Smaldone, J.J. Gassensmith, H. Furukawa, D.B. Cordes, Q. Li, C.E. Wilmer, Y.Y. Botros, R.Q. Snurr, A.M.Z. Slawin, J.F. Stoddart, "Nanoporous carbohydrate metal-organic frameworks," J. Am. Chem. Soc., 134, 406-417 (2012).

133. A.N. Dickey, A.Ӧ. Yazaydin, R.R. Willis, R.Q. Snurr, "Screening CO2/N2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory," Can. J. Chem. Eng., 90, 825-832 (2012). (Special Issue from Nano Thailand 2010 Conference)

132. P.J. Ryan, I.A. Konstantinov, R.Q. Snurr, L.J. Broadbelt, "DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks," J. Catal., 286, 95-102 (2012).

131. R.B. Getman, Y.-S. Bae, C.E. Wilmer, R.Q. Snurr, "Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks," Chem. Rev., 112, 703-723 (2012).

130. C.E. Wilmer, M. Leaf, C.Y. Lee, O.K. Farha, B.G. Hauser, J.T. Hupp, R.Q. Snurr, "Large-scale screening of hypothetical metal-organic frameworks," Nature Chem., 4, 83-89 (2012). (Cover art)

129. X.Y. Bao, L.J. Broadbelt, R.Q. Snurr, "Computational screening of homochiral metal-organic frameworks for enantioselective adsorption," Micropor. Mesopor. Materials, 157, 118-123 (2012). (Special Issue on Metal-Organic Frameworks for Sustainable Development in honor of Gerard Ferey's 70th Birthday)

128. Y.-S. Bae, R.Q. Snurr, "Development and evaluation of porous materials for carbon dioxide separation and capture," Angew. Chem. Int. Ed. 50, 11586-11596 (2011).

127. C.Y. Lee, Y.-S. Bae, N.C. Jeong, O.K. Farha, A.A. Sargeant, C.L. Stern, P. Nickias, R.Q. Snurr, J.T. Hupp, S.T. Nguyen, "Kinetic separation of propene and propane in metal-organic frameworks: Controlling diffusion rates in plate-shaped crystals via tuning of pore aperture and crystallite aspect ratios," J. Am. Chem. Soc., 133, 5228-5231 (2011).

126. S. Punnathanam, J.F.M. Denayer, I. Daems, G.V. Baron, R.Q. Snurr, "Parallel-tempering simulations of liquid-phase adsoprtion of n-alkane mixtures in zeolite LTA-5A," J. Phys. Chem. C 115, 762-769 (2011).

125. R.B. Getman, J.H. Miller, K. Wang, R.Q. Snurr, "Metal alkoxide functionalization in metal-organic frameworks for enhanced ambient temeprature hydrogen storage," J. Phys. Chem. C 115, 2066-2075 (2011).

124. Y.-S. Bae, B.G. Hauser, O.K. Farha, J.T. hupp, R.Q. Snurr, "Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations," Micropor. Mesopor. Materials 141, 231-235 (2011).

123. G.A.E. Oxford, D. Dubbeldam, L.J. Broadbelt, R.Q. Snurr, "Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks," J. Molec. Catal. A 334, 89-97 (2011).

122. P. Ryan, O.K. Farha, L.J. Broadbelt, R.Q. Snurr, "Computational screening of metal-organic frameworks for xenon/krypton separation," AIChE J., 57, 1759-1766 (2011).

121. C.E. Wilmer, R.Q. Snurr, "Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: calculation of framework charges via charge equilibration," Chem. Eng. J., 171, 775-781 (2011). (Special issue on CO2 Capture)

120. O.K. Farha, A.O. Yazaydin, I. Eryazici, C.D. Malliakas, B.G. Hauser, M.G. Kanatzidis, S.T. Nguyen, R.Q. Snurr, J.T. Hupp, "De novo synthesis of a metal-organic framework material featuring ultra-high surface area and gas storage capacities," Nature Chem. 2, 944-948 (2010).

119. Y.-S. Bae, R.Q. Snurr, "Molecular simulations of very high pressure hydrogen storage using metal-organic frameworks," Micropor. Mesopor. Materials 135, 178-186 (2010).

118. H. Furukawa, N. Ko, Y.B. Go, N. Aratani, S.B. Choi, E. Choi, A.O. Yazaydin, R.Q. Snurr, M. O'Keeffe, J. Kim, O.M. Yaghi, "Ultra-high porosity in metal-organic frameworks," Science 329, 424-428 (2010).

117. M. Wehring, J. Gascon, D. Dubbeldam, F. Kapteijn, R.Q. Snurr, F. Stallmach, "Self-diffusion studies in CuBTC by PFG NMR and MD simulations," J. Phys. Chem. C 114, 10527-10534 (2010).

116. D. Dubbeldam, G.A.E. Oxford, R. Krishna, L.J. Broadbelt, R.Q. Snurr, "Distance and angular holonomic constraints in molecular simulations," J. Chem. Phys. 133, 034114 (2010).

115. Y.-S. Bae, A.O. Yazaydin, R.Q. Snurr, "Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores," Langmuir 26, 5475-5483 (2010).

114. G.A.E. Oxford, R.Q. Snurr, L.J. Broadbelt, "Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks," Ind. Eng. Chem. Res. 49, 10965-10973 (2010).

113. X.Y. Bao, L.J. Broadbelt, R.Q. Snurr, "Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks," Phys. Chem. Chem. Phys. 12, 6466-6473 (2010).

112. Y.-S. Bae, A.M. Spokoyny, O.K. Farha, R.Q. Snurr, J.T. Hupp, C.A. Mirkin, "Separation of gas mixtures using Co(II)-carborane-based porous coordination polymers," Chem. Commun. 46, 3478-3480 (2010).

111. Y.-S. Bae, R.Q. Snurr, "Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks," Micropor. Mesopor. Materials 132, 300-303 (2010).

110. O.K. Farha, Y.-S. Bae, B.G. Hauser, A.M. Spokoyny, R.Q. Snurr, C.A. Mirkin, J.T. Hupp, "Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane," Chem. Commun. 46, 1056-1058 (2010).

109. R. Snurr, "Putting the squeeze on hydrogen," Nature Chem. 1, 426-427 (2009).

108. D. Dubbeldam, R. Krishna, R.Q. Snurr, "Method for analyzing the structural changes of flexible metal-organic frameworks induced by adsorbates," J. Phys. Chem. C 113, 19317-19327 (2009).

107. A.O. Yazaydin, R.Q. Snurr, T.-H. Park, K. Koh, J. Liu, M.D. LeVan, A.I. Benin, P. Jakubczak, M. Lanuza, D.B. Galloway, J.J. Low, R.R. Willis, "Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach," J. Am. Chem. Soc. 131, 18198-18199 (2009).

106. S.M.P. Lucena, R.Q. Snurr, C.L. Cavalcante, Jr., "Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations," Micropor. Mesopor. Materials 127, 157-160 (2010).

105. O.K. Farha, A.M. Spokoyny, B.G. Hauser, Y.-S. Bae, S.E. Brown, R.Q. Snurr, C.A. Mirkin, J.T. Hupp, "Synthesis, properties and gas separation studies of a robust diimide-based microporous organic polymer," Chem. Mater. 21 3033-3035 (2009).

104. B.M. Shah, D. Pillet, X.-M. Bai, L.M. Keer, Q.J. Wang, R.Q. Snurr, "Construction and characterization of a particle-based thrust damping system," J. Sound and Vibration 326, 489-502 (2009).

103. X.Y. Bao, R.Q. Snurr, L.J. Broadbelt, "Collective effects of multiple chiral selectors on enantioselective adsorption," Langmuir 25, 10730-10736 (2009).

102. G.A.E. Oxford, M.C. Curet-Arana, D. Majumder, R.W. Gurney, M.L. Merlau, S.T. Nguyen, R.Q. Snurr, L.J. Broadbelt, "Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares," J. Catal. 266, 145-155 (2009).

101. C.-Y. Sung, L.J. Broadbelt, R.Q. Snurr, "A QM/MM study of the effect of local environment on dissociative adsorption in BaY zeolites," J. Phys. Chem. C 113, 15643-15651 (2009).

100. D. Farrusseng, C. Daniel, C. Gaudillere, U. Ravon, Y. Schuurman, C. Mirodatos, D. Dubbeldam, H. Frost, R.Q. Snurr, "Heats of adsorption for seven gases in three metal-organic frameworks: Systematic comparison of experiment and simulation," Langmuir 25, 7383-7388 (2009).

99. Y.-S. Bae, O.K. Farha, J.T. Hupp, R.Q. Snurr, "Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification," J. Mater. Chem. 19, 2131-2134 (2009).

98. A.O. Yazaydin, A.I. Benin, S.A. Faheem, P. Jakubczak, J.J. Low, R.R. Willis, R.Q. Snurr, "Enhanced CO2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules," Chem. Mater. 21, 1425-1430 (2009).

97. D. Dubbeldam, D.C. Ford, D.E. Ellis, R.Q. Snurr, "A new perspective on the order-n algorithm for computing correlation functions," Molec. Simulation 35, 1084-1097 (2009).

96. P.J. Wesson, R.Q. Snurr, "Modified temperature programmed desorption evaluation of hydrocarbon trapping by CsMOR zeolite under cold start conditions," Micropor. Mesopor. Materials 125, 35-38 (2009).

95. C.-Y. Sung, R.Q. Snurr, L.J. Broadbelt, "A DFT study of deNOx reactions in the gas phase: Mimicking the reaction mechanism over BaNaY zeolites," J. Phys. Chem. A 113, 6730-6739 (2009).

94. Y.-S. Bae, D. Dubbeldam, A. Nelson, K.S. Walton, J.T. Hupp, R.Q. Snurr, "Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods," Chem. Mater. 21, 4768-4777 (2009).

93. Q. Zhao, R.Q. Snurr, "Self-diffusion studies of binary mixtures in NaX zeolites using pulsed field gradient NMR and a Maxwell-Stefan model," J. Phys. Chem. A 113, 3904-3910 (2009).

92. T. Düren, Y.-S. Bae, R.Q. Snurr, "Using molecular simulation to characterize metal-organic frameworks for adsorption applications," Chem. Soc. Rev. 38, 1237-1247 (2009).

91. X.-M. Bai, L.M. Keer, Q.J. Wang, R.Q. Snurr, "Investigation of particle damping mechanism via particle dynamics simulations," Granular Matter 11, 417-429 (2009).

90. D. Dubbeldam, C.J. Galvin, K.S. Walton, D.E. Ellis, R.Q. Snurr, "Separation and molecular-level segregation of complex alkane mixtures using metal-organic frameworks," J. Am. Chem. Soc. 130, 10884-10885 (2008).

89. X. Bao, L.J. Broadbelt, R.Q. Snurr, "A computational study of enantioselective adsorption in a homochiral metal-organic framework," Molec. Simulation 35, 50-59 (2009).

88. Y.-S. Bae, O.K. Farha, A.M. Spokoyny, C.A. Mirkin, J.T. Hupp, R.Q. Snurr, "Carborane-based metal-organic frameworks as highly selective sorbents for CO2 over methane," Chem. Commun. 4135-4137 (2008).

87. X.-M. Bae, B. Shah, L.M. Keer, Q.J. Wang, R.Q. Snurr, "Particle dynamics simulations of a piston-based particle damper," Powder Technology 189, 115-125 (2008).

86. P. Ryan, L.J. Broadbelt, R.Q. Snurr, "Is catenation beneficial for hydrogen storage in metal-organic frameworks?" Chem. Commun. 4132-4134 (2008).

85. Y.-S. Bae, K.L. Mulfort, H. Frost, P. Ryan, S. Punnathanam, L.J. Broadbelt, J.T. Hupp, R.Q. Snurr, "Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks," Langmuir 24, 8592-8598 (2008).

84. P. Dalach, H. Frost, R.Q. Snurr, D.E. Ellis, "Enhanced hydrogen uptake and the electronic structure of lithium-doped metal-organic frameworks," J. Phys. Chem. C 112, 9278-9284 (2008).

83. S.E. Albo, R.Q. Snurr, L.J. Broadbelt, "Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling," Ind. Eng. Chem. Res. 47, 5395-5401 (2008).

82. B.L. Severson, L.M. Keer, J.M. Ottino, R.Q. Snurr, "Mechanical damping using adhesive micro or nano powders," Powder Technology 191, 143-148 (2009).

81. M. Murthi, L.D. Shea, R.Q. Snurr, "Numerical problems and agent-based models for a mass transfer course," Chemical Engineering Education 43, 153-159 (2009) .

80. A. Martini, A. Roxin, R.Q. Snurr, Q. Wang, S. Lichter, "Molecular mechanisms of liquid slip," J. Fluid Mech. 600, 257-269 (2008).

79. C.-Y. Sung, L.J. Broadbelt, R.Q. Snurr, "A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites," Catalysis Today 136 64-75 (2008).

78. K.S. Walton, A.R Millward, D. Dubbeldam, H. Frost, J.J. Low, O.M. Yaghi, R.Q. Snurr, "Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks," J. Am. Chem. Soc. 130, 406-407 (2008).

77. H. Frost, R.Q. Snurr, "Design requirements for metal-organic frameworks as hydrogen storage materials," J. Phys. Chem. C 111 18794-18803 (2007).

76. C.E. Ramachandran, H. Du, Y.J. Kim, M.C. Kung, R.Q. Snurr, L.J. Broadbelt, "Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst," J. Catal. 253 148-158 (2008).

75. M.C. Curet-Arana, G.A. Emberger, L.J. Broadbelt, R.Q. Snurr, "Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts," J. Molec. Catal. A 285 120-127 (2008). Link to Article

74. T. Düren, F. Millange, G. Ferey, K.S. Walton, R.Q. Snurr, "Calculating geometric surface areas as a characterization tool for metal-organic frameworks," J. Phys. Chem. C 111, 15350-15356 (2007).

73. B.L. Severson, R.Q. Snurr, J.M. Ottino, "Granular mixtures: analogy with chemical solution thermodynamics," J. Chem. Phys. 127, 174902 (2007).

72. S.M.P. Lucena, R.Q. Snurr, C.L. Cavalcante Jr., "Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks," Adsorption 13, 477-484 (2007).

71. D. Dubbeldam, H. Frost, K.S. Walton, R.Q. Snurr, "Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1," Fluid Phase Equilibria 261 152-161 (2007). Link to Article

70. S.M.P. Lucena, R.Q. Snurr, C.L. Cavalcante Jr., "Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization," Micropor. Mesopor. Materials 111 89-96 (2008).

69. S.E. Albo, L.J. Broadbelt, R.Q. Snurr, "Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter," Chem. Eng. Sci. 62, 6843-6850 (2007). Link to Article

68. K.S. Walton, R.Q. Snurr, "Applicability of the BET method for determining surface areas of microporous metal-organic frameworks," J. Am. Chem. Soc. 129, 8552-8556 (2007).

67. D. Dubbeldam, K.S. Walton, D.E. Ellis, R.Q. Snurr, "Exceptional negative thermal expansion in metal-organic frameworks," Angew. Chem. Intl. Ed. 46, 4496-4499 (2007) .

66. S. Lichter, A. Martini, R.Q. Snurr, Q. Wang, "Liquid slip as a rate process," Phys. Rev. Lett. 98, 226001 (2007).

65. B.L. Severson, R.Q. Snurr, "Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores," J. Chem. Phys. 126, 134708 (2007).

64. I. Daems, G.V. Baron, S. Punnathanam, R.Q. Snurr, J.F.M. Denayer, "Molecular cage nestling in the liquid-phase adsorption of n-alkanes in 5A zeolite," J. Phys. Chem. C 111, 2191-2197 (2007).

63. J.L. O'Donnell, X. Zuo, A.J. Goshe, L. Sarkisov, R.Q. Snurr, J.T. Hupp, D.M. Tiede, "Solution-phase structural characterization of supramolecular assemblies by high-angle molecular diffraction," J. Am. Chem. Soc. 129, 1578-1585 (2007).

62. P. Bruäer, A. Brzank, L.A. Clark, R.Q. Snurr, J. Kärger, "Guest-specific diffusion anisotropy in nanoporous materials: molecular dynamics and dynamic Monte Carlo simulations, Adsorption 12, 417-422 (2006). (Invited)

61. D. Dubbeldam, R.Q. Snurr, "Recent developments in the molecular modeling of diffusion in nanoporous materials," Molec. Simulation, 33, 305-325 (2007). (Invited)

60. B.L Severson, J.M. Ottino, R.Q. Snurr, "Analysis of lubrication failure using molecular simulation," Tribology Lett. 23, 253-260 (2006).

59. S.E. Albo, L.J. Broadbelt, R.Q. Snurr, "Multiscale modeling of mass transport and residence times in nanostructured membranes," AIChE J. 52, 3679-3687 (2006).

58. C.E. Ramachandran, Q. Zhao, A. Zikanova, M. Kocirik, L.J. Broadbelt, R.Q. Snurr, "Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents?" Catal. Commn. 7, 938-942 (2006). Link to Article

57. H. Frost, T. Düren, R.Q. Snurr, "Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks," J. Phys. Chem. B 110, 9565-9570 (2006).

56. A. Martini, Y. Liu, R.Q. Snurr, Q. Wang, "Molecular dynamics characterization of thin film viscosity for EHL simulation," Tribology Lett. 21, 217-225 (2006).

55. C. Cadena, Q. Zhao, R.Q. Snurr, E.J. Maginn, "Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids," J. Phys. Chem. B 110, 2821-2832 (2006).

54. C.E. Ramachandran, S. Chempath, L.J. Broadbelt, R.Q. Snurr, "Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite," Micropor. Mesopor. Materials 90, 293-298 (2006).

53. D.E. Ellis, L. Miljacic, B. Deng, M. Jiang, L. Sarkisov, R.Q. Snurr, "Molecular squares, rectangles and corners: ground state electronic structure and configurational properties," Chem. Mater. 18, 620-628 (2006).

52. L.A. Clark, S. Chempath, R.Q. Snurr, "Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs," Langmuir 21, 2267-2272 (2005). (Cover art)

51. A. Gupta, R.Q. Snurr, "A study of pore blockage in silicalite zeolite using free energy perturbation calculations," J. Phys. Chem. B 109, 1822-1833 (2005).

50. T. Düren, R.Q. Snurr, "Assessment of isoreticular metal-organic frameworks for adsorption separations: a molecular simulation study of methane/n-butane mixtures," J. Phys. Chem. B, 108, 15703-15708 (2004).

49. S. Chempath, R. Krishna, R.Q. Snurr, "Nonequilibrium MD simulations of diffusion of binary mixtures containing short n-alkanes in faujasite," J. Phys. Chem. B, 108, 13481-13491 (2004).

48. R.Q. Snurr, J.T. Hupp, S.T. Nguyen, "Prospects for nanoporous metal-organic materials in advanced separation processes," AIChE J., 50, 1090-1095 (2004). (Invited)

47. L. Miljacic, L. Sarkisov, D.E. Ellis, R.Q. Snurr, "Structural analysis of porphyrin molecular squares using molecular mechanics and density functional methods," J. Chem. Phys., 121, 7228-7236 (2004).

46. M. Murthi, R.Q. Snurr, "Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria," Langmuir, 20, 2489-2497 (2004).

45. T. Düren, L. Sarkisov, O.M. Yaghi, R.Q. Snurr, "Design of new materials for methane storage," Langmuir, 20, 2683-2689 (2004).

44. O. Geier, R.Q. Snurr, F. Stallmach, J. Kärger, "Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study," J. Chem. Phys. 120, 367-373 (2004).

43. S. Chempath, J.F.M. Denayer, K.M.A. De Meyer, G.V. Baron, R.Q. Snurr, "Liquid-phase adsorption of alkane mixtures in silicalite: simulations and experiment," Langmuir 20, 150-156 (2004).

42. S.A. McMillan, R.Q. Snurr, L.J. Broadbelt, "Origin and characteristics of preferential adsorption on different sites in cobalt-exchanged ferrierite," J. Phys. Chem. B 107, 13329-13335 (2003).

41. K.M.A. DeMeyer, S. Chempath, J.F.M. Denayer, J.A. Martens, R.Q. Snurr, G.V. Baron, "Packing effects in the liquid phase adsorption of C5-C22 n-alkanes on ZSM-5," J. Phys. Chem. B 107, 10760-10766 (2003).

40. S. Chempath, J.J. Low, R.Q. Snurr, "Molecular modeling of binary liquid-phase adsorption of aromatics in silicalite," AIChE J., 50, 463-469 (2004).

39. L. Sarkisov, T. Düren, R.Q. Snurr, "Molecular modeling of adsorption in novel nanoporous metal-organic materials," Mol. Phys., 102, 211-221 (2004).

38. S.A. McMillan, N.C. Haubein, R.Q. Snurr, L.J. Broadbelt, "Ab initio stochastic optimization of conformational and many-body degrees of freedom," J. Chem. Inf. Comput. Sci., 43, 1820-1828 (2003).

37. S. Chempath, L.A. Clark, R.Q. Snurr, "Two general methods for grand canonical ensemble simulation of molecules with internal flexibility," J. Chem. Phys., 118, 7635-7643 (2003).

36. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite," J. Catal., 219, 117-125 (2003).

35. S.A. McMillan, R.Q. Snurr, L.J. Broadbelt, "Interaction of divalent metal cations with ferrierite: Insights from density functional theory," Micropor. Mesopor. Materials, 68, 45-53 (2004).

34. K.F. Czaplewski, J. Li, J.T. Hupp, R.Q. Snurr, "Vapor permeation studies of membranes made from molecular squares," J. Membr. Sci., 221, 103-111 (2003).

33. A. Gupta, S. Chempath, M.J. Sanborn, L.A. Clark, R.Q. Snurr, "Object-oriented programming paradigms for molecular modeling," Molecular Simulation, 29, 29-46 (2003).

32. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Density functional theory investigation of cobalt siting in ferrierite," J. Phys. Chem. B, 106, 10864-10872 (2002).

31. K.F. Czaplewski, T.L. Reitz, Y.J. Kim, R.Q. Snurr, "One-dimensional zeolites as hydrocarbon traps," Micropor. Mesopor. Materials, 56, 55-64 (2002).

30. B. Hunger, M. Heuchel, L.A. Clark, R.Q. Snurr, "Characterization of acidic OH groups in zeolites of different types: an interpretation of NH3-TPD results in the light of confinement effects," J. Phys. Chem. B, 106, 3882-3889 (2002).

29. K.F. Czaplewski, J.T. Hupp, R.Q. Snurr, "Molecular squares as molecular sieves: size-selective transport through porous-membrane-supported thin-film materials," Adv. Mater., 13, 1895-1897 (2001).

28. M.J. Sanborn, R.Q. Snurr, "Predicting membrane flux of CH4 and CF4 mixtures in faujasite from molecular simulations," AIChE J., 47, 2032-2041 (2001).

27. J.-H. Yang, L.A. Clark, G.J. Ray, Y.J. Kim, H. Du, R.Q. Snurr, "Siting of mixtures in mordenite zeolites: 19F and 129Xe NMR and molecular simulation," J. Phys. Chem. B, 105, 4698-4708 (2001).

26. L.A. Clark, D.E. Ellis, R.Q. Snurr, "A Fukui function overlap method for predicting reactivity in sterically complex systems," J. Chem. Phys., 114, 2580-2591 (2001).

25. L.J. Broadbelt, R.Q. Snurr, "Applications of molecular modeling in heterogeneous catalysis research," Appl. Catal. A, 200, 23-46 (2000).

24. M.H. Keefe, R.V. Slone, J.T. Hupp, K.F. Czaplewski, R.Q. Snurr, C.L. Stern, "Mesoporous thin films of 'molecular squares' as sensors for volatile organic compounds," Langmuir, 16, 3964-3970 (2000).

23. B.A. Williams, W. Ji, J.T. Miller, R.Q. Snurr, H.H. Kung "Evidence of different hydrocarbon cracking reaction mechanisms on H-USY zeolite," Appl. Catal. A 203, 179-190 (2000).

22. M.J. Sanborn, R.Q. Snurr, "Diffusion of binary mixtures of CF4 and n-alkanes in faujasite," Sepn. Purif. Technol. 20, 1-13 (2000). (Invited)

21. L.A. Clark, G.T. Ye, R.Q. Snurr, "Molecular traffic control in a nanoscale system," Phys. Rev. Lett., 84, 2893-2896 (2000).

20. A. Gupta, L.A. Clark, R.Q. Snurr, "Grand canonical Monte Carlo simulation of non-rigid molecules: siting and segregation in silicalite zeolite," Langmuir 16, 3910-3919 (2000).

19. B.A. Williams, J.T. Miller, R.Q. Snurr, H.H. Kung, "An explanation for the differences in catalytic hydrocarbon cracking activity between steam and chemically dealuminated Y zeolites," Microporous and Mesoporous Materials 35-36, 61-74 (2000).

18. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, "Towards understanding the enhanced cracking activity of steamed Y zeolites," Catalysis Today 52, 91-98 (1999).

17. L.A. Clark, R.Q. Snurr, "Adsorption isotherm sensitivity to small changes in zeolite structure," Chem. Phys. Lett. 308, 155-159 (1999).

16. M.S. Okino, R.Q. Snurr, H.H. Kung, J. Ochs, M.L. Mavrovouniotis, "A consistent correlation approach to single-file diffusion with reaction," J. Chem. Phys., 111, 2210-2221 (1999).

15. K.F. Czaplewski, R.Q. Snurr, "Hierarchical approach for simulation of binary adsorption in silicalite," AIChE J., 45, 2223-2236 (1999). (Highlighted in October issue of Chemical Engineering Progress.)

14. L.A. Clark, G.T. Ye, A. Gupta, L.L Hall, R.Q. Snurr, "Diffusion mechanisms of normal alkanes in faujasite zeolites," J. Chem. Phys. 111, 1209-1222 (1999).

13. H.H. Kung, B.A. Williams, S.M. Babitz, J.T. Miller, W.O. Haag, R.Q. Snurr, "Enhanced hydrocarbon cracking activity of Y zeolites," Topics in Catalysis 10, 59-64 (2000).

12. S.M. Babitz, B.A. Williams, J.T. Miller, R.Q. Snurr, W.O Haag, H.H. Kung, "Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites," Appl. Catal. A 179, 71-86 (1999).

11. B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, H.H. Kung, "The roles of acid strength and pore diffusion in the enhanced cracking activity of steamed Y zeolites," Appl. Catal. A 177, 161-175 (1999).

10. L.A. Clark, A. Gupta, R.Q. Snurr, "Siting and segregation effects of simple molecules in zeolites MFI, MOR, and BOG," J. Phys. Chem. B 102, 6720-6731 (1998).

9. M. Heuchel, R.Q. Snurr, E. Buss, "Adsorption of CH4-CF4 mixtures in silicalite: Simulation, experiment, and theory," Langmuir 13, 6795-6804 (1997).

8. R.Q. Snurr, J. Karger, "Molecular simulations and NMR measurements of binary diffusion in zeolites," J.Phys. Chem. B 101, 6469-6473 (1997).

7. H.B. Schwarz, S. Ernst, J. Karger, B. Knorr, G. Seiffert, R.Q. Snurr, B. Staudte, J. Weitkanp, "In situ 13C Fourier transform pulsed field gradient NMR study of intracrystalline diffusion during isopropanol conversion in X-type zeolites," J. Catal. 167, 248-255 (1997).

6. R.Q. Snurr, A. Hagen, H. Ernst, H.B. Schwarz, S. Ernst, J. Weitkamp, J. Karger, "In situ PFG NMR study of intracrystalline diffusion during ethene conversion in ZSM-5," J. Catal. 163, 130-137 (1996).

5. H.B. Schwarz, H. Ernst, S. Ernst, J. Karger, T. Roeser, R.Q. Snurr, J. Weitkamp, "NMR study of intrinsic diffusion and reaction in CsNaX type zeolites," Appl. Catal. A 130, 227-241 (1995).

4. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Investigation of the dynamics of benzene in silicalite using transition-state theory," J. Phys. Chem. 98, 11948-11961 (1994).

3. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite," J. Phys. Chem. 98, 5111-5119 (1994).

2. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions," J. Phys. Chem. 97, 13742-13752 (1993).

1. R.Q. Snurr, R.L. June, A.T. Bell, D.N. Theodorou, "Molecular simulations of methane adsorption in silicalite," Molecular Simulation 8, 73-92 (1991).


Book Chapters


B8. R.Q. Snurr, C.S. Adjiman, D.A. Kofke, editors, Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015, Springer, Singapore, 2016.

B7. C.E. Wilmer, R.Q. Snurr, Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations, in Prediction and Calculation of Cryst al Structures: Methods and Applications, edited by S. Atahan-Evrenk and A. Aspuru-Guzik, Springer, Heidelberg, 2014; pp. 257-289.

B6. R.R. Willis, A. Benin, R.Q. Snurr, O. Yazaydin, "Nanotechnology for carbon dioxide capture," in Nanotechnology for the Energy Challenge, edited by J. Garcia-Martinez, Wiley-VCH, 2010; pp. 359-401.

B5. R.Q. Snurr, A.O. Yazaydin, D. Dubbeldam, H. Frost, "Molecular modeling of adsorption and diffusion in metal-organic frameworks," in Metal-Organic Frameworks: Design and Application, edited by L.R. MacGillivray, John Wiley & Sons, Hoboken, NJ, 2010; pp. 313-339.

B4. M.C. Curet-Arana, R.Q. Snurr, L.J. Broadbelt, "Quantum chemical analysis of the reaction pathway for styrene epoxidation catalyzed by Mn-porphyrins," in Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis, edited by S.T. Oyama, Elsevier, Amsterdam, 2008; pp. 471-486.

B3. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Theoretical modeling of zeolite catalysis: nitrogen oxide catalysis over metal-exchanged zeolites," in Environmental Catalysis, edited by V.H. Grassian, Taylor & Francis, Boca Raton, 2005; pp. 287-306.

B2. L. Sarkisov, K.F. Czaplewski, R.Q. Snurr, "The role of diffusion in applications of novel nanoporous materials and in novel uses of traditional materials," in Fluid Transport in Nanoporous Materials," edited by W.C. Conner J. Fraissard, Springer, Dordrecht, 2006; pp. 69-91.

B1. D.N. Theodorou, R.Q. Snurr, A.T. Bell, "Molecular dynamics and diffusion in microporous materials," in Comprehensive Supramolecular Chemistry, Vol. 7, edited by T. Bein, Pergamon Press, Oxford, 1996; pp. 507-548.


Editorials


E4. R.Q. Snurr, "New horizons for the physical chemistry of nanoporous materials," J. Phys. Chem. Lett. 2, 1842-1843 (2011).

E3. F. Stallmach, R.Q. Snurr, M. Stöcker, D.N. Theodorou, Preface to special issue on "Diffusion in Micropores," in honor of Prof. Jörg Kärger's 65th birthday, Micropor. Mesopor. Mater. 125, 1-2 (2009).

E2. C.L. Cavalcante, R.Q. Snurr, D.M. Ruthven, R. Staudt, Preface to special issue from the 6th Brazilian Meeting on Adsorption, Adsorption Sci. Tech. 25, 621 (2007).

E1. R.Q. Snurr, Preface to special issue on "Molecular Modeling of Transport Phenomena," Chem. Eng. J. 74(1-2), ix (1999).

Letter to the Editor


L1. Chem.& Eng News, 89(19), 6 (2011).


Conference Proceedings


P25. K. T. Leperi, R. Q. Snurr, F. You, "Optimization of pressure/vacuum swing adsorption with variable dehydration levels for post-combustion carbon capture," in 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering, edited by K.V. Gernaey, J.K. Huusom, and R. Gani, Elsevier, 2015; pp. 2447-2458.

P24. K. Leperi, H. Gao, R.Q. Snurr, F. You, Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection, Chem. Eng. Trans. 39, 277-282 (2014).

P23. D.C. Ford, D. Dubbeldam, R.Q. Snurr, "The effect of framework flexibility on diffusion of small molecules in the metal-organic framework IRMOF-1," in Diffusion Fundamentals III, edited by C. Chmelik, N. Kanellopoulos, J. Kärger, D. Theodorou, Leipziger Universitätsverlag, Leipzig, 2009; pp. 459-466.

P22. G.A. Emberger, Y.-S. Bae, S.T. Nguyen, J.T. Hupp, L.J. Broadbelt, R.Q. Snurr, "Post-synthesis modification of a metal-organic framework with silver ions," in Characterisation of Porous Solids VIII: Proceedings of the 8th International Conference on Characterisation of Porous Solids, edited by S. Kaskel, P. Llewellyn, F. Rodriquez-Reinoso, N.A. Seaton, Royal Society of Chemistry, Cambridge, 2009; pp. 126-133.

P21. S.-H. Cho, T. Gadzikwa, G.A. Emberger, R.Q. Snurr, S.T. Nguyen, J.T. Hupp, "Synthesis of [bis(pyridine)salen]ZnII-based coordination polymers and their applications in enantioselective separation," PMSE Preprints 97, 95-96 (2007).

P20. M.C. Curet-Arana, L.J. Broadbelt, R.Q. Snurr, "Epoxidation of styrene with porphyrin catalysts encapsulated in molecular square cavities," Preprints - Am. Chem. Soc., Div. Pet. Chem. 52, 219-220 (2007).

P19. T. Düren, R.Q. Snurr, "Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents," in 7th International Symposium on the Characterisation of Porous Solids COPS VII, edited by P.L. Llewellyn, F. Rodriquez, J. Rouperol, N. Seaton, Stud. Surf. Sci. Catal., 160, 161-168 (2007).

P18. A. Martini, R. Cantrell, Q. Wang, R.Q. Snurr, "Modeling the pressure-density relationship in thin flims at apserity contacts in mixed lubrication," in Proceedings of the World Tribology Congress III - 2005; ASME, Washington, D.C., 2005; pp. 933-934.

P17. Q. Zhao, S. Chempath, R.Q. Snurr, "Determining binary diffusion coefficients for mixtures in zeolites from PFG NMR, MD simulation, and theory," in Diffusion Fundamentals, edited by J. Karger, F. Grinberg, P. Heitjans, Leipziger Universitatsverlag, Leipzig, 2005; pp. 182-183.

P16. T. Düren, L. Sarkisov, R.Q. Snurr, "Molecular modeling of advanced materials for adsorption and membrane separations," in Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials, Part A, edited by P. Vincenzini, A. Lami, F. Zerbetto, 2005; pp. 519-530.

P15. S. Chempath, R.Q. Snurr, J.F.M. Denayer, G.V. Baron, "Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: an experimental and molecular modeling study," in Proceedings of the 14th International Zeolite Conference, edited by E. van Steen, L. Callanan, M. Claeys, Document Transformation Technologies, Irene, South Africa, 2004; pp. 1983-1990.

P14. J.J. Low, J.D. Sherman, L.S. Cheng, R.L. Patton, A. Gupta, R.Q. Snurr, "Modeling the separation of air on zeolites," in Fundamentals of Adsorption 7, edited by K. Kaneko, H. Kanoh, Y. Hanzawa, IK International, Chiba-City, Japan, 2002; pp. 716-723.

P13. L.A. Clark, R.Q. Snurr, "Transition-state shape-selectivity insights from a Fukui function overlap method," in Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper15p19 (2001).

P12. M.J. Sanborn, A. Gupta, L.A. Clark, R.Q. Snurr, "Molecular modeling of multicomponent diffusion in zeolites and zeolite membranes," Zeolites and Mesoporous Materials at the Dawn of the 21st Century, edited by A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine, Stud. Surf. Sci. Catal. 135, paper16o05 (2001).

P11. S.A. McMillan, L.J. Broadbelt, R.Q. Snurr, "Structure and spectra of cobalt-exchanged ferrierite from computational chemistry," in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 304-308 (2001).

P10. R.Q. Snurr, A. Gupta, M.J. Sanborn, "Molecular modeling of multicomponent diffusion in zeolites ," in First International Conference on Foundations of Molecular Modeling and Simulation, edited by P.T. Cummings, P.R. Westmoreland, B. Carnahan, AIChE Symp. Series 325, 309-312 (2001).

P9. B.A. Williams, W. Ji, J.T. Miller, R.Q. Snurr, H.H. Kung, "Evidence for different reaction mechanisms as the cause of the enhanced hydrocarbon cracking activity of steamed Y zeolites," Stud. Surf. Sci. Catal. 130C, 2453-2458 (2000).

P8. L.A. Clark, G.T. Ye, A. Gupta, L.L. Hall, R.Q. Snurr, "Molecular dynamics of alkanes in faujasite zeolites," in Dynamics in Small Confining Systems IV," edited by J.M. Drake, G.S. Grest, J. Klafter, R. Kopelman, MRS Symp. Proc. Series 543, 145-150 (1999).

P7. B.A. Williams, S.M. Babitz, J.T. Miller, R.Q. Snurr, H.H. Kung, "An explanation for the enhanced hydrocarbon cracking activity of steamed zeolites," in Proceedings of the 12th International Zeolite Conference, edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 465-472.

P6. L.A. Clark, A. Gupta, R.Q. Snurr, "Molecular segregation effects on adsorption in zeolites," in Proceedings of the 12th International Zeolite Conference," edited by M.M.J. Treacy, B.K. Marcus, M.E. Bisher, J.B. Higgins, Materials Research Society, Warrendale, 1999; pp. 251-256.

P5. E.J. Maginn, R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Simulation of hydrocarbon diffusion in zeolites," in Progress in Zeolite and Microporous Materials, edited by H. Chon, S.K. Ihms, Y.S. Uh, Stud. Surf. Sci. Catal. 105, 1851-1858 (1997).

P4. J. Karger, S. Ernst, D. Freude, T. Mildner, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, "Catalytic reactions in zeolites studied by in situe PFG NMR and MAS NMR techniques," in Proceedings of the DGMK-Conference "Catalysis on Solid Acids and Bases," edited by J. Weitkamp and B. Lucke, DGMK-Tagungsbericht 9601, 1996; pp. 87-94.

P3. H. Ernst, S. Ernst, J. Karger, T. Roeser, H.B. Schwarz, R.Q. Snurr, J. Weitkamp, "NMR evidence on the role of diffusion in zeolite catalysis," in Catalysis by Microporous Materials, edited by H.K. Beyer, H.G. Karge, I. Kiricsi, J.B. Nagy, Stud. Surf. Sci. Catal. 94, 748-755 (1995).

P2. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Investigation of the dynamics of benzene in silicalite using transition-state theory," in Zeolite Science 1994: Recent Progress and Discussions, edited by H.G. Karge, J. Weitkamp, Stud. Surf. Sci. Catal. 98, 240-241 (1995).

P1. R.Q. Snurr, A.T. Bell, D.N. Theodorou, "Molecular simulations of low occupancy adsorption of aromatics in silicalite," in Proceedings from the Ninth International Zeolite Conference, Montreal 1992, edited by R. von Ballmoos, J.B. Higgins, M.M.J. Treacy, Butterworth-Heinemann, Boston, 1993; Vol. II pp. 71-78.