Journal Articles

Google Scholar Page

2023

331. T. Heine, R.Q. Snurr, “A molecular flip-flop for separating heavy water,” Nature, in press.

330. R.Q. Snurr, “Machine learning heat capacities,” Nature Mater., in press.

329. B.C. Bukowski, R.Q. Snurr, “Insights and heuristics for predicting diffusion rates of chemical warfare agents in zirconium metal-organic frameworks,” ACS Appl. Mater. Interfaces, in press.

328. N.S. Bobbitt, K. Shi, B.J. Bucior, H. Chen, N. Tracy-Amoroso, Z. Li, Y. Sun, J.H. Merlin, J.I. Siepmann, D.W. Siderius, R.Q. Snurr, “MOFX-DB: An online database of computational adsorption data for nanoporous materials,” J. Chem. Eng. Data, in press.   (Cover art)

327. A. Peng, A.S. Rosen, R.Q. Snurr, H.H. Kung, “Effect of composition and local environment on CO2 adsorption on nickel and magnesium oxide solid solutions,” J. Phys. Chem. C, in press.  (Pablo Debenedetti Festschrift)

326. R.B. Goncalves, R.Q. Snurr, J.T. Hupp, “Computational investigation of metal oxides as candidate hydrogen storage materials,” J. Phys. Chem. C, in press.  (Doros N. Theodorou Festschrift)

325. K. Shi, Z. Li, D.M. Anstine, D. Tang, C.M. Colina, D.S. Sholl, J.I Siepmann, R.Q. Snurr, “Two-dimensional energy histograms as features for machine learning to predict adsorption in diverse nanoporous materials,” J. Chem. Theory Comput., in press.

2022

323. K.B. Idrees, Z. Li, H. Xie, K.O. Kirlikovali, M. Kazem-Rostami, X. Wang, X. Wang, T.-Yi Tai, T. Islamoglu1, J.F. Stoddart, R.Q. Snurr, O.K. Farha, “Separation of aromatic hydrocarbons in porous materials,” J. Am. Chem. Soc. 144, 12212-12218 (2022). 

322. M.C. Wasson, X. Wang, P. Melix, S. Alayoglu, A.T.Y. Wolek, I. Colliard, F.A. Son, H. Xie, E. Weitz, T. Islamoglu, M. Nyman, R.Q. Snurr, J.M. Notestein, O.K. Farha, “Interfacial unit-dependent catalytic activity for CO oxidation over cerium oxysulfate cluster assemblies,” ACS Appl. Mater. Interfaces 14, 33515–33524 (2022).

321. J.W.M. Osterrieth, J. Rampersad, … R.Q. Snurr, R.B. Goncalves, …, D. Fairen-Jimenez (113 authors), “How reproducible are surface areas calculated from the BET equation?” Adv. Materials 34, 2201502 (2022).

320. A.S. Rosen, J.M. Notestein, R.Q. Snurr, “Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal–organic framework,” Phys. Chem. Chem. Phys. 24, 8129-8141 (2022).

319. B.C. Bukowski, F.A. Son, Y. Chen, L. Robison, T. Islamoglu, R.Q. Snurr, O.K. Farha, “Insights into mass transfer barriers in metal-organic frameworks,” Chem. Mater. 34, 4134–4141 (2022).

318. W. Gong, Yi Xie, T.D. Pham, S. Shetty, F.A. Son, K.B. Idrees, Z. Chen, H. Xie, Y. Liu, R.Q. Snurr, B. Chen, B. Alameddine, Y. Cui, and O.K. Farha, “Creating optimal pockets in a clathrochelate-based metal–organic framework for gas adsorption and separation: Experimental and computational studies,” J. Am. Chem. Soc. 144, 3737–3745 (2022).

317. A.S. Rosen, V. Fung, P. Huck, C.T. O’Donnell, M.K. Horton, D.G. Truhlar, K.A. Persson, J.M. Notestein, R.Q. Snurr, “High-throughput predictions of metal–organic framework electronic properties: Theoretical challenges, graph neural networks, and data exploration,” npj Comput. Mater., in press. (Highlighted in MRS Bulletin)

316. K. Chen, R. Singh, J. Guo, Y. Guo, A. Zavabeti, Q. Gu, R.Q. Snurr, P.A. Webley, G. Li, “Electrical regulation of CO2 adsorption in the metal-organic framework MIL-53,” ACS Appl. Mater. Interfaces 14, 13904–13913 (2022).

315. K. Chen, S.H. Mousavi, R. Singh, R.Q. Snurr, G. Li, P.A. Webley, “Gating effect for gas adsorption in microporous materials — mechanisms and applications,” Chem. Soc. Rev. 51, 1139-1166 (2022).

314. A.S. Rosen, J.M. Notestein, R.Q. Snurr, “Realizing the data-driven, computational discovery of metal–organic framework catalysts,” Current Opinion Chem. Eng. 35, 100760 (2022).

313. D.M. Anstine, D.S. Sholl, J.I. Siepmann, R.Q. Snurr, A. Aspuru-Guzik, C.M. Colina, “In silico design of microporous polymers for chemical separations and storage,” Current Opinion Chem. Eng. 36, 100795 (2022).

2021

312. Z. Chen, M.R. Mian, S.-J. Lee, H. Chen, X. Zhang, K.O. Kirlikovali, S. Shulda, P.A. Parilla, T. Gennett, R.Q. Snurr, T. Islamoglu, T. Yildirim, O.K. Farha, “Fine-tuning a robust metal–organic framework towards enhanced clean energy gas storage,” J. Am. Chem. Soc. 143, 18838–18843 (2021).

311. N.S. Bobbitt, E. Li, R.Q. Snurr, “Applying design principles to improve hydrogen storage capacity in nanoporous materials,” Brazilian J. Chem. Eng. (2021). https://doi.org/10.1007/s43153-021-00177-4

310. H. Chen, R.Q. Snurr, “Computational screening of metal-catecholate functionalized metal-organic frameworks for room temperature hydrogen storage,” J. Phys. Chem. C 125, 21701–21708 (2021).

309. F.A. Son, B.C. Bukowski, T. Islamoglu, R.Q. Snurr, O.K. Farha, “Rapid quantification of mass transfer barriers in metal-organic framework crystals,” Chem. Mater. 33, 9093–9100 (2021).

308. C.H. Sharp, B.C. Bukowski, H. Li, E.M. Johnson, S. Ilic, A.J. Morris, D. Gersappe, R.Q. Snurr, J.R. Morris, “Nanoconfinement and Mass Transport in Metal-Organic Frameworks,” Chem. Soc. Rev. 50, 11530-11558 (2021).

307. R. Wang, B.C. Bukowski, J. Duan, J. Sui, R.Q. Snurr, J.T. Hupp, “Art of architecture: Efficient transport through solvent-filled metal–organic frameworks regulated by topology,” Chem. Mater. 33, 6832–6840 (2021).

306. A. Gopalan, R.Q. Snurr, “Molecular siting of C1-C6 n-alkanes in ZIF-4: A hybrid Monte Carlo study,” J. Phys. Chem. C 125, 16256–16267 (2021).

305. J. Liu, Z. Chen, R. Wang, S. Alayoglu, T. Islamoglu, S.-J. Lee, T.R. Sheridan, H. Chen, R.Q. Snurr, O.K. Farha, J.T. Hupp, “Zirconium metal–organic frameworks integrating chloride ions for ammonia capture and/or chemical separation,” ACS Appl. Mater. Interfaces 13, 22485–22494 (2021).

304. M.R. Mian, H. Chen, R. Cao, K.O. Kirlikovali, R.Q. Snurr, T. Islamoglu, O.K. Farha, “Insights into the catalytic hydrolysis of organophosphonates at M-OH sites of azolate-based metal-organic frameworks,” J. Am. Chem. Soc. 143, 9893–9900 (2021).

303. X.-Y. Chen. H. Chen, L. Dordevic, Q.-H. Guo, H. Wu, Y. Wang, L. Zhang, Y. Jiao, K. Cai, H. Chen, C.L. Stern, S.I. Stupp, R.Q. Snurr, D. Shen, J.F. Stoddart, “Selective photodimerization in a cyclodextrin metal-organic framework,” J. Am. Chem. Soc. 143, 9405–9414 (2021).

302. Z. Li, B.J. Bucior, H. Chen, M. Haranczyk, J.I. Siepmann, R.Q. Snurr, “Machine learning using host/guest energy histograms to predict adsorption in metal-organic frameworks: Application to short alkanes and Xe/Kr mixtures,” J. Chem. Phys. 155, 014701 (2021).

301. C. Audu, D. Chen, C.-W. Kung, R.Q. Snurr, S.T. Nguyen, O.K. Farha, J.T. Hupp, “Transport diffusion of linear alkanes (C5-C16) through thin films of ZIF-8 as assessed by quartz crystal microgravimetry,” Langmuir 37, 9405–9414 (2021).

300. Y. Sun, R.F. DeJaco, Z. Li, D. Tang, S. Glante, D.S. Sholl, C.M. Colina, R.Q. Snurr, M. Thommes, M. Hartmann, J.I. Siepmann, “Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning,” Sci. Adv. 7, eabg3983 (2021).

299. J. Liu, Z. Lu, Z. Chen, M. Rimoldi, A.J. Howarth, H. Chen, S. Alayoglu, R.Q. Snurr, O.K. Farha, J.T. Hupp, “Ammonia capture within zirconium metal–organic frameworks: Reversible and irreversible uptake,” ACS Appl. Mater. Interfaces 13, 20081–20093 (2021).

298. S. Kancharlapalli, A. Gopalan, M Haranczyk, R.Q. Snurr, “Fast and accurate machine learning strategy for calculating partial atomic charges in metal-organic frameworks,” J. Chem. Theory Comput. 17, 3052–3064 (2021).

297. A.S. Rosen, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr, “Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery,” Matter 4, 1578-1597 (2021). (Highlighted in Patterns)

296. Z. Qiao, L. Li, S. Li, H. Liang, J. Zhou, R.Q. Snurr, “Molecular fingerprints and machine learning to accelerate the design of high-performance homochiral metal-organic frameworks,” AIChE J. 67, e17352 (2021).

2020

295. B.C. Bukowski, R.Q. Snurr, “Topology-dependent alkane diffusion in zirconium metal-organic frameworks,” ACS Appl. Mater. Interfaces 12, 56049–56059 (2020).

294. B.C. Bukowski, F.J. Keil, P.I. Ravikovitch, G. Sastre, R.Q. Snurr, M.-O. Coppens, “Connecting simulation with experiment for the study of diffusion in nanoporous solids,” Adsorption 27, 683-760 (2021). (Invited review for special issue on Diffusion in Nanoporous Materials)

293. A. von Wedelstedt, H. Chen, G. Kalies, R.Q. Snurr, “Do internal and external surfaces of metal-organic frameworks have the same hydrophobicity? Insights from molecular simulations,” Langmuir 36, 13070-13078 (2020).

292. K.E. Hicks, A.S. Rosen, Z.H. Syed, R.Q. Snurr, O.K. Farha, J.M. Notestein, “Zr6O8 Node-catalyzed butene hydrogenation and isomerization in the metal–organic framework NU-1000,” ACS Catal. 10, 14959–14970 (2020).

291. Y. Chen, X. Zhang, H. Chen, R.J. Drout, Z. Chen, M.R. Mian, R.R. Maldonado, K. Ma, X. Wang, Q. Xia, Z. Li, T. Islamoglu, R.Q. Snurr, O.K. Farha, “Tuning the atrazine binding sites in an indium-based flexible metal-organic framework,” ACS Appl. Mater. Interfaces 12, 44762-44768 (2020).

290. R. Wang, B.C. Bukowski, J. Duan, T.R. Sheridan, A. Atilgan, K. Zhang, R.Q. Snurr, J.T. Hupp, “Investigating the process and mechanism of molecular transport within a representative solvent-filled metal–organic framework,” Langmuir 36, 10853-10859 (2020).

289. M.C. Wasson, X. Zhang, K.-i. Otake, A.S. Rosen, S. Alayoglu, M.D. Krzyaniak, Z. Chen, L.R. Redfern, L. Robison, F.A. Son, Y. Chen, T. Islamoglu, J.M. Notestein, R.Q. Snurr, M.R. Wasielewski, O.K. Farha, “Supramolecular porous assemblies of atomically precise catalytically active cerium-based clusters,” Chem. Mater. 19, 8522–8529 (2020).

288. D. Yancy-Caballero, K.T. Leperi, B.J. Bucior, R. Richardson, T. Islamoglu, O.K. Farha, F. You, R.Q. Snurr, “Process-level modelling and optimization to evaluate metal-organic frameworks for post-combustion capture of CO2,” Molec. Systems Design Eng. 5, 1205-1218 (2020).

287. M.L. Mendonca, D. Ray, C.J. Cramer, R.Q. Snurr, “Exploring the effects of node topology, connectivity, and metal identity on the binding of nerve agents and their hydrolysis products in metal-organic frameworks,” ACS Appl. Mater. Interfaces 12, 35657-35675 (2020).

286. R.J. Drout, S. Kato, H. Chen, F.A. Son, K.-i. Otake, T. Islamoglu, R.Q. Snurr, O.K. Farha, “Isothermal titration calorimetry to explore the parameter space of organophosphorus agrochemical adsorption in MOFs,” J. Am. Chem. Soc. 142, 12357-12366 (2020).

285. Z.P. Yao, B. Sanchez-Lengeling, N.S. Bobbitt, B.J. Bucior, S.G.H. Kumar, S.P. Collins, T. Burns, T.K. Woo, O.K. Farha, R.Q. Snurr, A. Aspuru-Guzik, “Inverse design of nanoporous crystalline reticular materials with deep generative models,” Nature Machine Intelligence 3, 76-86 (2021).

284. M. Barona, R.Q. Snurr, “Exploring the tunability of trimetallic MOF nodes for partial oxidation of methane to methanol,” ACS Appl. Mater. Interfaces 12, 28217−28231 (2020).

283. K.T. Leperi, D. Yancy-Caballero, R.Q. Snurr, F. You, “Surrogate models based on artificial neural networks to simulate and optimize pressure swing adsorption cycles for CO2 capture,” Ind. Eng. Chem. Res. 58, 18241−18252 (2019). (110th Anniversary Issue

282. A.S. Rosen, J.M. Notestein, R.Q. Snurr, “High-valent metal-oxo species at the nodes of metal-triazolate frameworks: The effects of ligand-exchange and two-state reactivity for C–H bond activation,” Angew. Chem. Int. Ed. 59, 19494–19502 (2020).

281. N.S. Bobbitt, A.S. Rosen, R.Q. Snurr, “Topological effects on separation of alkane isomers in metal-organic frameworks,” Fluid Phase Equilibria 519, 112642 (2020). (Stanley Sander issue)

280. Q.-H. Guo, M. Jia, Z. Liu, Y. Qiu, H. Chen, D. Shen, X. Zhang, Q. Tu, M.R. Ryder, H. Chen, P. Li, Y. Xu, P. Li, Z. Chen, G.S. Shekhawat, V.P. Dravid, R.Q. Snurr, D. Philp, A.C-.H. Sue, O.K. Farha, M. Rolandi, J.F. Stoddart, “Single-crystal polycationic polymers obtained by single-crystal-to-single-crystal photopolymerization,” J. Am. Chem. Soc. 142, 6180-6187 (2020).

279. M. Barona, C.A. Gaggioli, L. Gagliardi, R.Q. Snurr, “DFT study on the catalytic activity of ALD-grown diiron oxide nanoclusters for partial oxidation of methane to methanol,” J. Phys. Chem. A 124, 1580-1592 (2020).

278. I.A. Samek, N.S. Bobbitt, R.Q. Snurr, P.C. Stair, “Structure and activity of mixed VOx-CeO2 domains supported on alumina in cyclohexane oxidative dehydrogenation,” J. Catal. 384, 147-158 (2020).

 
277. H. Chen, R.Q. Snurr, “Understanding the loading dependence of adsorbate diffusivities in hierarchical metal-organic frameworks,” Langmuir 36, 1372–1378 (2020).
276. A.S. Rosen, M.R. Mian, T. Islamoglu, H. Chen, O.K. Farha, J.M. Notestein, R.Q. Snurr, “Tuning the redox activity of metal–organic frameworks for enhanced, selective O2 binding: Design rules and ambient temperature O2 chemisorption in a cobalt–triazolate framework,” J. Am. Chem. Soc. 142, 4317–4328 (2020).
275. K. Ma, P. Li, J.H. Xin, Y. Chen, Z. Chen, S. Goswami, X. Liu, S. Kato, H. Chen, X. Zhang, J. Bai, M.C. Wasson, R.R. Maldonado, R.Q. Snurr, O.K. Farha, “Ultrastable mesoporous hydrogen-bonded organic framework-based fiber composites toward mustard gas detoxification,” Cell Reports Phys. Sci. 1, 100024 (2020). (Cover art)
274. H. Chen, R.Q. Snurr, “Insights into catalytic gas-phase hydrolysis of organophosphate chemical warfare agents by MOF-supported bimetallic metal-oxo clusters,” ACS Appl. Mater. Interfaces 12, 14631-14640 (2020).

273. M. Barona, S. Ahn, W. Morris, W. Hoover, J.M. Notestein, O.K. Farha, R.Q. Snurr, “Computational predictions and experimental validation of alkane oxidative dehydrogenation by Fe2M MOF nodes,” ACS Catal. 10, 1460-1469 (2020).

2019
272. H. Chen. Z. Chen, O.K. Farha, R.Q. Snurr, “High propane and isobutane adsorption cooling capacities in zirconium-based metal-organic frameworks predicted by molecular simulations,” ACS Sustain. Chem. Eng. 7, 18242-18246 (2019).
271. Y.G. Chung, E. Haldoupis, B.J. Bucior, M. Haranczyk, S. Lee, H. Zhang, K.D. Vogiatzis, M. Milisavljevic, S. Ling, J.S. Camp, B. Slater, J.I. Siepmann, D.S. Sholl, R.Q. Snurr, “Advances, updates, and analytics for the computation-ready, experimental metal-organic framework database: CoRE MOF 2019,” J. Chem. Eng. Data 64, 5985−5998 (2019).
270. M.L. Mendonca and R.Q. Snurr, “Computational screening of metal-organic framework-supported single-atom transition-metal catalysts for the gas-phase hydrolysis of nerve agents,” ACS Catal. 10, 1310-1323 (2020).
 
269. B.J. Bucior, A.S. Rosen, M. Haranczyk, Z. Yao, M.E. Ziebel, O.K. Farha, J.T. Hupp, J.I. Siepmann, A. Aspuru-Guzik, R.Q. Snurr, “Identification schemes for metal-organic frameworks to enable rapid search and cheminformatics analysis,” Cryst. Growth Design 19, 6682−6697 (2019).

268. A. Gopalan, B.J. Bucior, N.S. Bobbitt, R.Q. Snurr, “Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites,” Mol. Phys. 117, 3683–3694 (2019). (Special issue for Peter Cummings)

267. R.Q. Snurr, “It’s an interesting MOF, but is it stable?” Matter 1, 26-27 (2019).

266. . V. Gonçalves, R.Q. Snurr, S.M.P. Lucena, “Impact of H2O and CO2 on methane storage in metal-organic frameworks,” Adsorption 25, 1633–1642 (2019).

265. P. Müller, B. Bucior, G. Tuci, L. Luconi, J. Getzschmann, S. Kaskel, R.Q. Snurr, G. Giambastiani, A. Rossin, “Computational screening, synthesis and testing of metal-organic frameworks with a bis(thiazole) linker for carbon dioxide capture and its green conversion into cyclic carbonates,” Molec. Systems. Design. Eng. 4, 1000-1013 (2019). (Cover art)

264. F. Wang, Z. Chen, H. Chen, T.A. Goetjen, P. Li, X. Wang, S. Alayoglu, K. Ma, Y. Chen, T. Wang, T. Islamoglu, Y. Fang, R.Q. Snurr, O.K. Farha, “Interplay of Lewis and Brønsted acid sites in Zr-based metal-organic frameworks for efficient esterification of biomass-derived levulinic acid,” ACS Appl. Mater. Interfaces 11, 32090−32096 (2019).

263. K.T. Leperi, D. Yancy-Caballero, R.Q. Snurr, F. You, “Surrogate models based on artificial neural networks to simulate and optimize pressure swing adsorption cycles for CO2 capture,” Ind. Eng. Chem. Res. 58, 18241−18252 (2019). (110th Anniversary Issue)

262. K.T. Leperi, Y.G. Chung, F. You, R.Q. Snurr, “Development of a general evaluation metric for rapid screening of adsorbent materials for post-combustion CO2 capture,” ACS Sustain. Chem. Eng., 7, 11529-11539 (2019).

261. J. Bae, I.A. Samek, P.C. Stair, R.Q. Snurr, “Investigation of the hydrophobic nature of metal oxide surfaces created by atomic layer deposition,” Langmuir 35, 5762-5769 (2019).

260. M.L. Mendonca, R.Q. Snurr, “Screening for optimal nerve agent simulants and insights into organophosphate hydrolysis reactions from DFT and QSAR modeling,” Chem. Eur. J., 25, 9217-9229 (2019). (Cover art)

255. A.S. Rosen, J.M Notestein, R.Q. Snurr, “Structure−activity relationships that identify metal−organic framework catalysts for methane activation,” ACS Catal. 9, 3576−3587 (2019). (Highlighted in Chemical & Engineering News)

259. Y.J. Colón, R.Q. Snurr, “The effect of co-adsorbed solvent molecules on H2 binding to metal alkoxides,” Phys. Chem. Chem. Phys. 21, 9218 – 9224 (2019).

258. N.S. Bobbitt, R.Q. Snurr, “Molecular modeling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage,” Molec. Simulation 45, 1069-1081 (2019).

257. H. Chen, Z. Chen, L. Zhang, P. Li, J. Liu, L.R. Redfern, S. Moribe, Q. Cui, R.Q. Snurr, O.K. Farha, “Toward design rules of metal–organic frameworks for adsorption cooling: Effect of topology on the ethanol working capacity,” Chem. Mater. 31, 2702−2706 (2019).

256. Q.-H. Guo, Z. Liu, P. Li, D. Shen, Y. Xu, M.R. Ryder, H. Chen, C.L. Stern, C.D. Malliakas, X. Zhang, L. Zhang, Y. Qiu, Y. Shi, R.Q. Snurr, D. Philp, O.K. Farha, J.F. Stoddart, “A hierarchical nanoporous diamondoid superstructure,” Chem 5, 2353-2364 (2019).

255. A.S. Rosen, J.M Notestein, R.Q. Snurr, “Structure−activity relationships that identify metal−organic framework catalysts for methane activation,” ACS Catal. 9, 3576−3587 (2019). (Highlighted in Chemical & Engineering News)

254. S. Kato, K. Otake, H. Chen, I. Akpinar, C.T. Buru, T. Islamoglu, R.Q. Snurr, O.K. Farha, “Zirconium-based metal-organic frameworks for the removal of protein-bound uremic toxin from human serum albumin,” J. Am. Chem. Soc. 141, 2568−2576 (2019). (Highlighted in Chemical & Engineering News)

253. A.S. Rosen, J.M. Notestein, R.Q. Snurr, “Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory,” J. Comp. Chem. 40, 1305-1318 (2019).

252. N.S. Bobbitt, R.Q. Snurr, “Competitive adsorption of methyl bromide and water on metal catecholates: Insights from density functional theory,” Ind. Eng. Chem. Res. 57, 17488-17495 (2018).

251. B.J. Bucior, N.S. Bobbitt, T. Islamoglu, S. Goswami, A. Gopalan, T. Yildirim, O.K. Farha, N. Bagheri, R.Q. Snurr, “Energy-based descriptors to rapidly predict hydrogen storage in metal-organic frameworks,” Molec. Systems Design Eng. 4, 162-174 (2019). (Cover art)

250. I.A. Samek, N.S. Bobbitt, R.Q. Snurr, P.C. Stair, “Interactions of VOx species with amorphous TiO2 domains on ALD-derived alumina-supported materials,” J. Phys. Chem. C 123, 7988−7999 (2019).

2018

249. S.L. Nauert, A.S. Rosen, H. Kim, R.Q. Snurr, P.C. Stair, J.M. Notestein, “Evidence for copper dimers in low-loaded CuOx/SiO2 catalysts for cyclohexane oxidative dehydrogenation,” ACS Catal. 8, 9775-9789 (2018).

248. R. Limvorapitux, H. Chen, M.L. Mendonca, M. Liu, R.Q. Snurr, S.T. Nguyen, “Elucidating the mechanism of the UiO-66-catalyzed sulfide oxidation: activity and selectivity enhancements through changes in the node coordination environment and solvent,” Catal. Sci. Technol. 9, 327-335 (2019).

247. H. Chen, P. Liao, M.L. Mendonca, R.Q. Snurr, “Insights into catalytic hydrolysis of organophosphate warfare agents by metal-organic framework NU-1000,” J. Phys. Chem. C 122, 12362−12368 (2018).

246. H.A. Patel, J. Selberg, D. Salah, H. Chen, Y. Liao, S.K.M. Nalluri, O.K. Farha, R.Q. Snurr, M. Rolandi, J.F. Stoddart, “Proton conduction in Tröger’s base-linked poly(crown ether)s,” ACS Appl. Mater. Interfaces, in press.

245. A.S. Rosen, J.M. Notestein, R.Q. Snurr, “Comprehensive phase diagrams of MoS2 edge sites using dispersion-corrected DFT free energy calculations,” J. Phys. Chem. C 122, 15318−15329 (2018).

244. S. Hwang, A. Gopalan, M. Hovestadt, F. Piepenbreier, C. Chmelik, M. Hartmann, R.Q. Snurr, J. Kärger, “Anomaly in the chain length dependence of n-alkane diffusion in ZIF-4 metal-organic frameworks,” Molecules 23, 668 (2018).

243. H.A. Doan, Z. Li, O.K. Farha, J.T. Hupp, R.Q. Snurr, “Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters,” Catal. Today 312, 2-9 (2018).

242. Y.-L. Wu, N.S. Bobbitt, J.L. Logsdon, N. Powers-Riggs, J.N. Nelson, X. Liu, T.C. Wang, R.Q. Snurr, J.T. Hupp, O.K. Farha, M.C. Hersam, M.R. Wasielewski, “Tunable crystallinity and charge transfer in 2-dimensional G-quadruplex organic frameworks,” Angew. Chem. Intl. Ed. 57, 3985 –3989 (2018).

241. S. Pellizzeri, M. Barona, V. Bernales, P. Miró, P. Liao, L. Gagliardi, R.Q. Snurr, R.B. Getman, “Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene,” Catal. Today, 312, 149-157 (2018).

2017

240. S. Li, Y.G. Chung, C. Simon, R.Q. Snurr, “High-throughput screening of multivariate metal-organic frameworks (MTV-MOFs) for CO2 capture,” J. Phys. Chem. Lett. 8, 6135-6141 (2017).

239. K.C. Kim, D. Fairen-Jimenez, R.Q. Snurr, “Computational screening of functional groups for capture of toxic industrial chemicals in porous materials,” Phys. Chem. Chem. Phys. 19, 31766-31772 (2017).

238. P.Z. Moghadam, T. Islamoglu, S. Goswami, J. Exley, M. Fantham, C.F. Kaminski, R.Q. Snurr, O.K. Farha, D. Fairen-Jimenez, “Computer-aided discovery of a metal-organic framework with superior oxygen uptake,” Nature Comm. 9, 1378 (2018).

237. E. Argueta, J. Shaji, A. Gopalan, P. Liao, R.Q. Snurr, D.A. Gómez-Gualdrón, “Molecular building block-based electronic charges for high-throughput screening of metal-organic frameworks for adsorption applications,” J. Chem. Theory Comput. 14, 365-376 (2018).

236. N.S. Bobbitt, R.Q. Snurr, “Ab initio screening of metal catecholates for adsorption of toxic pnictogen hydride gases,” Ind. Eng. Chem. Res. 56, 14324-14336 (2017). (Cover art)

235. C.L. Whitford, C.J. Stephenson, D.A. Gómez-Gualdrón, J.T. Hupp, O.K. Farha, R.Q. Snurr, P.C. Stair, “Elucidating the nanoparticle-MOF interface of Pt@ZIF-8 catalysts,” J. Phys. Chem. C 121, 25079-25091 (2017).

234. H. Zhang, R.Q. Snurr, “Computational study of water adsorption in the hydrophobic metal-organic framework ZIF-8: Adsorption mechanism and acceleration of the simulations,” J. Phys. Chem. C 121, 24000-24010 (2017).

233. Y.J. Colón, D.A. Gómez-Gualdrón, R.Q. Snurr, “Topologically-guided, automated construction of MOFs and their evaluation for energy-related applications,” Cryst. Growth Design 17, 5801-5810 (2017).

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. 29, 6315-6328 (2017).

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 9, 33484-33492 (2017).

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 9, 33419-33428 (2017).

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).

2016

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).

2015

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).

2014

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).

2013

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)

2012

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)

2011

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)

2010

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).

2009

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).

2008

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).

2006

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 characterizationof 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).

2005

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).

2003

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).

2002

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).

2001

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).

2000

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).

1991– 1999

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 iintracrystalline 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).