Randall Q. Snurr, Ph.D. - Publications

Affiliations: 
1995- Chemical & Biological Engineering Northwestern University, Evanston, IL 
Website:
http://zeolites.cqe.northwestern.edu

241 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Wang F, Chen Z, Chen H, Goetjen TA, Li P, Wang X, Alayoglu S, Ma K, Chen Y, Wang T, Islamoglu T, Fang Y, Snurr RQ, Farha OK. Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid. Acs Applied Materials & Interfaces. PMID 31441295 DOI: 10.1021/acsami.9b07769  0.52
2019 Colón YJ, Snurr RQ. The effect of co-adsorbed solvent molecules on H binding to metal alkoxides. Physical Chemistry Chemical Physics : Pccp. PMID 30994123 DOI: 10.1039/c9cp00754g  1
2019 Mendonca ML, Snurr RQ. Screening for improved nerve agent simulants and insights into organophosphate hydrolysis reactions from DFT and QSAR modeling. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30924220 DOI: 10.1002/chem.201900655  0.36
2019 Kato S, Otake KI, Chen H, Akpinar I, Buru CT, Islamoglu T, Snurr RQ, Farha OK. Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin. Journal of the American Chemical Society. PMID 30707010 DOI: 10.1021/jacs.8b12525  0.52
2018 Patel HA, Selberg J, Salah D, Chen H, Liao Y, Nalluri SKM, Farha OK, Snurr RQ, Rolandi M, Stoddart JF. Proton Conduction in Tröger's Base Linked Poly(crown ether)s. Acs Applied Materials & Interfaces. PMID 29869495 DOI: 10.1021/acsami.8b05532  0.52
2018 Moghadam PZ, Islamoglu T, Goswami S, Exley J, Fantham M, Kaminski CF, Snurr RQ, Farha OK, Fairen-Jimenez D. Computer-aided discovery of a metal-organic framework with superior oxygen uptake. Nature Communications. 9: 1378. PMID 29643387 DOI: 10.1038/s41467-018-03892-8  0.52
2018 Hwang S, Gopalan A, Hovestadt M, Piepenbreier F, Chmelik C, Hartmann M, Snurr RQ, Kärger J. Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks. Molecules (Basel, Switzerland). 23. PMID 29543777 DOI: 10.3390/molecules23030668  0.68
2018 Wasielewski MR, Wu YL, Bobbitt NS, Logsdon J, Powers-Riggs N, Nelson J, Liu X, Wang T, Snurr R, Hupp J, Farha O, Hersam M. Tunable Crystallinity and Charge Transfer in 2-Dimensional G-Quadruplex Organic Frameworks. Angewandte Chemie (International Ed. in English). PMID 29425405 DOI: 10.1002/anie.201800230  0.44
2017 Argueta E, Shaji J, Gopalan A, Liao P, Snurr RQ, Gomez-Gualdron DA. Molecular building block-based electronic charges for high-throughput screening of MOFs for adsorption applications. Journal of Chemical Theory and Computation. PMID 29227644 DOI: 10.1021/acs.jctc.7b00841  0.92
2017 Li S, Chung YG, Simon CM, Snurr RQ. High-Throughput Computational Screening of Multivariate Metal-Organic Frameworks (MTV-MOFs) for CO2 Capture. The Journal of Physical Chemistry Letters. 8: 6135-6141. PMID 29206043 DOI: 10.1021/acs.jpclett.7b02700  0.96
2017 Kim KC, Fairen-Jimenez D, Snurr RQ. Computational screening of functional groups for capture of toxic industrial chemicals in porous materials. Physical Chemistry Chemical Physics : Pccp. PMID 29168516 DOI: 10.1039/c7cp06521c  0.52
2017 Moghadam PZ, Ivy JF, Arvapally RK, Dos Santos AM, Pearson JC, Zhang L, Tylianakis E, Ghosh P, Oswald IWH, Kaipa U, Wang X, Wilson AK, Snurr RQ, Omary MA. Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation. Chemical Science. 8: 3989-4000. PMID 28553541 DOI: 10.1039/c7sc00278e  0.96
2017 Wu YL, Horwitz NE, Chen KS, Gomez-Gualdron DA, Luu NS, Ma L, Wang TC, Hersam MC, Hupp JT, Farha OK, Snurr RQ, Wasielewski MR. G-quadruplex organic frameworks. Nature Chemistry. 9: 466-472. PMID 28430197 DOI: 10.1038/nchem.2689  0.8
2017 Liao P, Getman RB, Snurr RQ. Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study. Acs Applied Materials & Interfaces. PMID 28394564 DOI: 10.1021/acsami.7b02195  0.96
2017 Gómez-Gualdrón DA, Wang TC, García-Holley P, Sawelewa RM, Argueta E, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal-Organic Frameworks. Acs Applied Materials & Interfaces. PMID 28387498 DOI: 10.1021/acsami.7b01190  0.64
2017 Bobbitt NS, Mendonca ML, Howarth AJ, Islamoglu T, Hupp JT, Farha OK, Snurr RQ. Metal-organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents. Chemical Society Reviews. PMID 28345694 DOI: 10.1039/c7cs00108h  0.52
2016 Chen Q, Sun J, Li P, Hod I, Moghadam PZ, Kean ZS, Snurr RQ, Hupp JT, Farha OK, Stoddart JF. A Redox-Active Bistable Molecular Switch Mounted inside a Metal-Organic Framework. Journal of the American Chemical Society. PMID 27797189 DOI: 10.1021/jacs.6b09880  0.52
2016 Deria P, Gómez-Gualdrón DA, Hod I, Snurr RQ, Hupp JT, Farha OK. Framework-Topology-Dependent Catalytic Activity of Zirconium-Based (Porphinato)zinc(II) MOFs. Journal of the American Chemical Society. PMID 27768297 DOI: 10.1021/jacs.6b09113  0.64
2016 Chung YG, Gómez-Gualdrón DA, Li P, Leperi KT, Deria P, Zhang H, Vermeulen NA, Stoddart JF, You F, Hupp JT, Farha OK, Snurr RQ. In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm. Science Advances. 2: e1600909. PMID 27757420 DOI: 10.1126/sciadv.1600909  0.96
2016 Meza-Morales PJ, Gómez-Gualdrón DA, Arrieta-Perez RR, Hernández-Maldonado AJ, Snurr RQ, Curet-Arana MC. CO2 adsorption-induced structural changes in coordination polymer ligands elucidated via molecular simulations and experiments. Dalton Transactions (Cambridge, England : 2003). PMID 27722350 DOI: 10.1039/c6dt02994a  0.72
2016 Li P, Moon SY, Guelta MA, Lin L, Gómez-Gualdrón DA, Snurr RQ, Harvey SP, Hupp JT, Farha OK. Nanosizing a Metal-Organic Framework Enzyme Carrier for Accelerating Nerve Agent Hydrolysis. Acs Nano. PMID 27701869 DOI: 10.1021/acsnano.6b04996  0.64
2016 Li S, Chung YG, Snurr RQ. High-throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27627635 DOI: 10.1021/acs.langmuir.6b02803  0.96
2016 Hartlieb KJ, Holcroft JM, Moghadam PZ, Vermeulen NA, Algaradah MM, Nassar MS, Botros YY, Snurr RQ, Stoddart JF. CD-MOF: A Versatile Separation Medium. Journal of the American Chemical Society. PMID 26812983 DOI: 10.1021/jacs.5b12860  1
2015 Deria P, Chung YG, Snurr RQ, Hupp JT, Farha OK. Water stabilization of Zr-based metal-organic frameworks solvent-assisted ligand incorporation. Chemical Science. 6: 5172-5176. PMID 30155009 DOI: 10.1039/c5sc01784j  0.96
2015 Chakraborty S, Colón YJ, Snurr RQ, Nguyen ST. Hierarchically porous organic polymers: highly enhanced gas uptake and transport through templated synthesis. Chemical Science. 6: 384-389. PMID 28966764 DOI: 10.1039/c4sc02502d  1
2015 Gomez-Gualdron DA, Moghadam PZ, Hupp JT, Farha OK, Snurr RQ. On the application of consistency criteria to calculate BET areas of micro- and mesoporous metal-organic frameworks. Journal of the American Chemical Society. PMID 26651496 DOI: 10.1021/jacs.5b10266  1
2015 Gomez-Gualdron DA, Dix ST, Getman RB, Snurr RQ. A modelling approach for MOF-encapsulated metal catalysts and application to n-butane oxidation. Physical Chemistry Chemical Physics : Pccp. 17: 27596-608. PMID 26426485 DOI: 10.1039/c5cp04705f  1
2015 Katz MJ, Howarth AJ, Moghadam PZ, DeCoste JB, Snurr RQ, Hupp JT, Farha OK. High volumetric uptake of ammonia using Cu-MOF-74/Cu-CPO-27. Dalton Transactions (Cambridge, England : 2003). PMID 26420362 DOI: 10.1039/c5dt03436a  1
2015 Deria P, Gómez-Gualdrón DA, Bury W, Schaef HT, Wang TC, Thallapally PK, Sarjeant AA, Snurr RQ, Hupp JT, Farha OK. Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology. Journal of the American Chemical Society. 137: 13183-90. PMID 26387968 DOI: 10.1021/jacs.5b08860  1
2015 Vargas L E, Snurr RQ. Heterogeneous Diffusion of Alkanes in the Hierarchical Metal-Organic Framework NU-1000. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26302209 DOI: 10.1021/acs.langmuir.5b02420  1
2015 McGonigal PR, Deria P, Hod I, Moghadam PZ, Avestro AJ, Horwitz NE, Gibbs-Hall IC, Blackburn AK, Chen D, Botros YY, Wasielewski MR, Snurr RQ, Hupp JT, Farha OK, Stoddart JF. Electrochemically addressable trisradical rotaxanes organized within a metal-organic framework. Proceedings of the National Academy of Sciences of the United States of America. PMID 26283386 DOI: 10.1073/pnas.1514485112  1
2015 Deria P, Li S, Zhang H, Snurr RQ, Hupp JT, Farha OK. A MOF platform for incorporation of complementary organic motifs for CO2 binding. Chemical Communications (Cambridge, England). PMID 26145451 DOI: 10.1039/c5cc04808g  1
2015 Holcroft JM, Hartlieb KJ, Moghadam PZ, Bell JG, Barin G, Ferris DP, Bloch ED, Algaradah MM, Nassar MS, Botros YY, Thomas KM, Long JR, Snurr RQ, Stoddart JF. Carbohydrate-mediated purification of petrochemicals. Journal of the American Chemical Society. 137: 5706-19. PMID 25806952 DOI: 10.1021/ja511878b  1
2015 Mondloch JE, Katz MJ, Isley WC, Ghosh P, Liao P, Bury W, Wagner GW, Hall MG, DeCoste JB, Peterson GW, Snurr RQ, Cramer CJ, Hupp JT, Farha OK. Destruction of chemical warfare agents using metal-organic frameworks. Nature Materials. 14: 512-6. PMID 25774952 DOI: 10.1038/nmat4238  1
2015 Wang TC, Bury W, Gómez-Gualdrón DA, Vermeulen NA, Mondloch JE, Deria P, Zhang K, Moghadam PZ, Sarjeant AA, Snurr RQ, Stoddart JF, Hupp JT, Farha OK. Ultrahigh surface area zirconium MOFs and insights into the applicability of the BET theory. Journal of the American Chemical Society. 137: 3585-91. PMID 25723400 DOI: 10.1021/ja512973b  1
2015 Sikora BJ, Colón YJ, Snurr RQ. Continuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks Molecular Simulation. DOI: 10.1080/08927022.2015.1043629  1
2015 Dubbeldam D, Calero S, Ellis DE, Snurr RQ. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Molecular Simulation. DOI: 10.1080/08927022.2015.1010082  1
2015 Moghadam PZ, Fairen-Jimenez D, Snurr RQ. Efficient identification of hydrophobic MOFs: Application in the capture of toxic industrial chemicals Journal of Materials Chemistry A. 4: 529-536. DOI: 10.1039/c5ta06472d  1
2015 Deria P, Chung YG, Snurr RQ, Hupp JT, Farha OK. Water stabilization of Zr6-based metal-organic frameworks via solvent-assisted ligand incorporation Chemical Science. 6: 5172-5176. DOI: 10.1039/c5sc01784j  1
2015 Zhang H, Deria P, Farha OK, Hupp JT, Snurr RQ. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks Energy and Environmental Science. 8: 1501-1510. DOI: 10.1039/c5ee00808e  1
2015 Chakraborty S, Colón YJ, Snurr RQ, Nguyen ST. Hierarchically porous organic polymers: Highly enhanced gas uptake and transport through templated synthesis Chemical Science. 6: 384-389. DOI: 10.1039/c4sc02502d  1
2015 Simon CM, Kim J, Gomez-Gualdron DA, Camp JS, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Sholl DS, Snurr RQ, Smit B. The materials genome in action: Identifying the performance limits for methane storage Energy and Environmental Science. 8: 1190-1199. DOI: 10.1039/c4ee03515a  1
2015 Moghadam PZ, Ghosh P, Snurr RQ. Understanding the effects of preadsorbed perfluoroalkanes on the adsorption of water and ammonia in MOFs Journal of Physical Chemistry C. 119: 3163-3170. DOI: 10.1021/jp511835d  1
2015 McDaniel JG, Li S, Tylianakis E, Snurr RQ, Schmidt JR. Evaluation of force field performance for high-throughput screening of gas uptake in metal-organic frameworks Journal of Physical Chemistry C. 119: 3143-3152. DOI: 10.1021/jp511674w  1
2015 Kim KC, Moghadam PZ, Fairen-Jimenez D, Snurr RQ. Computational screening of metal catecholates for ammonia capture in metal-organic frameworks Industrial and Engineering Chemistry Research. 54: 3257-3267. DOI: 10.1021/ie504945w  1
2015 Zeng Y, Moghadam PZ, Snurr RQ. Pore Size Dependence of Adsorption and Separation of Thiophene/Benzene Mixtures in Zeolites Journal of Physical Chemistry C. 119: 15263-15273. DOI: 10.1021/acs.jpcc.5b03156  1
2015 Kwon S, Schweitzer NM, Park S, Stair PC, Snurr RQ. A kinetic study of vapor-phase cyclohexene epoxidation by H2O2 over mesoporous TS-1 Journal of Catalysis. 326: 107-115. DOI: 10.1016/j.jcat.2015.04.005  1
2015 Gómez-Gualdrón DA, Simon CM, Lassman W, Chen D, Martin RL, Haranczyk M, Farha OK, Smit B, Snurr RQ. Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials Chemical Engineering Science. DOI: 10.1016/j.ces.2016.02.030  1
2015 Borah B, Zhang H, Snurr RQ. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage Chemical Engineering Science. 124: 135-143. DOI: 10.1016/j.ces.2014.09.031  1
2015 Leperi KT, Snurr RQ, You F. Optimization of Pressure/Vacuum Swing Adsorption with Variable Dehydration Levels for Post Combustion Carbon Capture Computer Aided Chemical Engineering. 37: 2447-2452. DOI: 10.1016/B978-0-444-63576-1.50102-3  1
2014 Gutov OV, Bury W, Gomez-Gualdron DA, Krungleviciute V, Fairen-Jimenez D, Mondloch JE, Sarjeant AA, Al-Juaid SS, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Water-stable zirconium-based metal-organic framework material with high-surface area and gas-storage capacities. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12389-93. PMID 25123293 DOI: 10.1002/chem.201402895  1
2014 Ghosh P, Colón YJ, Snurr RQ. Water adsorption in UiO-66: the importance of defects. Chemical Communications (Cambridge, England). 50: 11329-31. PMID 25116653 DOI: 10.1039/c4cc04945d  1
2014 Colón YJ, Snurr RQ. High-throughput computational screening of metal-organic frameworks. Chemical Society Reviews. 43: 5735-49. PMID 24777001 DOI: 10.1039/c4cs00070f  1
2014 Bae YS, Liu J, Wilmer CE, Sun H, Dickey AN, Kim MB, Benin AI, Willis RR, Barpaga D, LeVan MD, Snurr RQ. The effect of pyridine modification of Ni-DOBDC on CO2 capture under humid conditions. Chemical Communications (Cambridge, England). 50: 3296-8. PMID 24527490 DOI: 10.1039/c3cc44954h  1
2014 Wilmer CE, Snurr RQ. Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations. Topics in Current Chemistry. 345: 257-89. PMID 24197775 DOI: 10.1007/128_2013_490  0.44
2014 Leperi K, Gao H, Snurr RQ, You F. Modeling and optimization of a two-stage MOF-based pressure/vacuum swing adsorption process coupled with material selection Chemical Engineering Transactions. 39: 277-282. DOI: 10.3303/CET1439047  1
2014 Bernini MC, Fairen-Jimenez D, Pasinetti M, Ramirez-Pastor AJ, Snurr RQ. Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations Journal of Materials Chemistry B. 2: 766-774. DOI: 10.1039/c3tb21328e  1
2014 Weston MH, Colón YJ, Bae YS, Garibay SJ, Snurr RQ, Farha OK, Hupp JT, Nguyen ST. High propylene/propane adsorption selectivity in a copper(catecholate)- decorated porous organic polymer Journal of Materials Chemistry A. 2: 299-302. DOI: 10.1039/c3ta12999c  1
2014 Gómez-Gualdrón DA, Wilmer CE, Farha OK, Hupp JT, Snurr RQ. Exploring the limits of methane storage and delivery in nanoporous materials Journal of Physical Chemistry C. 118: 6941-6951. DOI: 10.1021/jp502359q  1
2014 Kim KC, Lee CY, Fairen-Jimenez D, Nguyen ST, Hupp JT, Snurr RQ. Computational study of propylene and propane binding in metal-organic frameworks containing highly exposed Cu+ or Ag+ cations Journal of Physical Chemistry C. 118: 9086-9092. DOI: 10.1021/jp502137j  1
2014 Colón YJ, Fairen-Jimenez D, Wilmer CE, Snurr RQ. High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature Journal of Physical Chemistry C. 118: 5383-5389. DOI: 10.1021/jp4122326  1
2014 Ghosh P, Kim KC, Snurr RQ. Modeling water and ammonia adsorption in hydrophobic metal-organic frameworks: Single components and mixtures Journal of Physical Chemistry C. 118: 1102-1110. DOI: 10.1021/jp410758t  1
2014 Tuci G, Giambastiani G, Kwon S, Stair PC, Snurr RQ, Rossin A. Chiral Co(II) metal-organic framework in the heterogeneous catalytic oxidation of alkenes under aerobic and anaerobic conditions Acs Catalysis. 4: 1032-1039. DOI: 10.1021/cs401003d  1
2014 Chung YG, Camp J, Haranczyk M, Sikora BJ, Bury W, Krungleviciute V, Yildirim T, Farha OK, Sholl DS, Snurr RQ. Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Chemistry of Materials. 26: 6185-6192. DOI: 10.1021/cm502594j  1
2014 Gomez-Gualdron DA, Gutov OV, Krungleviciute V, Borah B, Mondloch JE, Hupp JT, Yildirim T, Farha OK, Snurr RQ. Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane Chemistry of Materials. 26: 5632-5639. DOI: 10.1021/cm502304e  1
2014 Barin G, Krungleviciute V, Gomez-Gualdron DA, Sarjeant AA, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Isoreticular series of (3,24)-connected metal-organic frameworks: Facile synthesis and high methane uptake properties Chemistry of Materials. 26: 1912-1917. DOI: 10.1021/cm404155s  1
2014 Kennedy RD, Clingerman DJ, Morris W, Wilmer CE, Sarjeant AA, Stern CL, O'Keeffe M, Snurr RQ, Hupp JT, Farha OK, Mirkin CA. Metallacarborane-based metal-organic framework with a complex topology Crystal Growth and Design. 14: 1324-1330. DOI: 10.1021/cg401817g  1
2014 Sikora BJ, Winnegar R, Proserpio DM, Snurr RQ. Textural properties of a large collection of computationally constructed MOFs and zeolites Microporous and Mesoporous Materials. 186: 207-213. DOI: 10.1016/j.micromeso.2013.11.041  1
2014 Colón YJ, Krishna R, Snurr RQ. Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16 Microporous and Mesoporous Materials. 185: 190-196. DOI: 10.1016/j.micromeso.2013.10.031  1
2014 Bai P, Ghosh P, Sung JC, Kohen D, Siepmann JI, Snurr RQ. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704 Fluid Phase Equilibria. 366: 146-151. DOI: 10.1016/j.fluid.2013.07.018  1
2014 Qiao Z, Torres-Knoop A, Dubbeldam D, Fairen-Jimenez D, Zhou J, Snurr RQ. Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework Aiche Journal. 60: 2324-2334. DOI: 10.1002/aic.14415  1
2014 Kwon S, Schweitzer NM, Snurr R, Stair PC. Kinetic study of gas phase cyclohexene epoxidation over mesoporous TS-1 with H2O2 vapor Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 1: 292.  1
2013 Deria P, Mondloch JE, Tylianakis E, Ghosh P, Bury W, Snurr RQ, Hupp JT, Farha OK. Perfluoroalkane functionalization of NU-1000 via solvent-assisted ligand incorporation: synthesis and CO2 adsorption studies. Journal of the American Chemical Society. 135: 16801-4. PMID 24175709 DOI: 10.1021/ja408959g  1
2013 Katz MJ, Brown ZJ, Colón YJ, Siu PW, Scheidt KA, Snurr RQ, Hupp JT, Farha OK. A facile synthesis of UiO-66, UiO-67 and their derivatives. Chemical Communications (Cambridge, England). 49: 9449-51. PMID 24008272 DOI: 10.1039/c3cc46105j  1
2013 Mondloch JE, Bury W, Fairen-Jimenez D, Kwon S, DeMarco EJ, Weston MH, Sarjeant AA, Nguyen ST, Stair PC, Snurr RQ, Farha OK, Hupp JT. Vapor-phase metalation by atomic layer deposition in a metal-organic framework. Journal of the American Chemical Society. 135: 10294-7. PMID 23829224 DOI: 10.1021/ja4050828  1
2013 Peng Y, Srinivas G, Wilmer CE, Eryazici I, Snurr RQ, Hupp JT, Yildirim T, Farha OK. Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111. Chemical Communications (Cambridge, England). 49: 2992-4. PMID 23459705 DOI: 10.1039/c3cc40819a  1
2013 Kim KC, Yu D, Snurr RQ. Computational screening of functional groups for ammonia capture in metal-organic frameworks Langmuir. 29: 1446-1456. PMID 23305323 DOI: 10.1021/la3045237  1
2013 Son HJ, Jin S, Patwardhan S, Wezenberg SJ, Jeong NC, So M, Wilmer CE, Sarjeant AA, Schatz GC, Snurr RQ, Farha OK, Wiederrecht GP, Hupp JT. Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks. Journal of the American Chemical Society. 135: 862-9. PMID 23249338 DOI: 10.1021/ja310596a  1
2013 Chempath S, Düren T, Sarkisov L, Snurr RQ. Experiences with the publicly available multipurpose simulation code, Music Molecular Simulation. 39: 1223-1232. DOI: 10.1080/08927022.2013.819103  1
2013 Yu D, Yazaydin AO, Lane JR, Dietzel PDC, Snurr RQ. A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals Chemical Science. 4: 3544-3556. DOI: 10.1039/c3sc51319j  1
2013 Wilmer CE, Farha OK, Yildirim T, Eryazici I, Krungleviciute V, Sarjeant AA, Snurr RQ, Hupp JT. Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases Energy and Environmental Science. 6: 1158-1163. DOI: 10.1039/c3ee24506c  1
2013 Lalonde MB, Getman RB, Lee JY, Roberts JM, Sarjeant AA, Scheidt KA, Georgiev PA, Embs JP, Eckert J, Farha OK, Snurr RQ, Hupp JT. A zwitterionic metal-organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies Crystengcomm. 15: 9408-9414. DOI: 10.1039/c3ce40198g  1
2013 Hulvey Z, Lawler KV, Qiao Z, Zhou J, Fairen-Jimenez D, Snurr RQ, Ushakov SV, Navrotsky A, Brown CM, Forster PM. Noble gas adsorption in copper trimesate, HKUST-1: An experimental and computational study Journal of Physical Chemistry C. 117: 20116-20126. DOI: 10.1021/jp408034u  1
2013 Fernandez M, Woo TK, Wilmer CE, Snurr RQ. Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks Journal of Physical Chemistry C. 117: 7681-7689. DOI: 10.1021/jp4006422  1
2013 Kennedy RD, Krungleviciute V, Clingerman DJ, Mondloch JE, Peng Y, Wilmer CE, Sarjeant AA, Snurr RQ, Hupp JT, Yildirim T, Farha OK, Mirkin CA. Carborane-based metal-organic framework with high methane and hydrogen storage capacities Chemistry of Materials. 25: 3539-3543. DOI: 10.1021/cm4020942  1
2013 Bury W, Fairen-Jimenez D, Lalonde MB, Snurr RQ, Farha OK, Hupp JT. Control over catenation in pillared paddlewheel metal-organic framework materials via solvent-assisted linker exchange Chemistry of Materials. 25: 739-744. DOI: 10.1021/cm303749m  1
2013 Bao X, Snurr RQ, Broadbelt LJ. Insights into the complexity of chiral recognition by a three-point model Microporous and Mesoporous Materials. 172: 44-50. DOI: 10.1016/j.micromeso.2013.01.014  1
2013 Brand SK, Colón YJ, Getman RB, Snurr RQ. Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage Microporous and Mesoporous Materials. 171: 103-109. DOI: 10.1016/j.micromeso.2012.12.020  1
2013 Bae YS, Hauser BG, Colón YJ, Hupp JT, Farha OK, Snurr RQ. High xenon/krypton selectivity in a metal-organic framework with small pores and strong adsorption sites Microporous and Mesoporous Materials. 169: 176-179. DOI: 10.1016/j.micromeso.2012.11.013  1
2013 Colón YJ, Brand SK, Snurr RQ. Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks Chemical Physics Letters. 577: 76-81. DOI: 10.1016/j.cplett.2013.05.021  1
2013 Wilmer CE, Snurr RQ. Large-scale generation and screening of hypothetical metal-organic frameworks for applications in gas storage and separations Topics in Current Chemistry. 345: 257-290. DOI: 10.1007/128_2013_490  1
2013 Gao H, You F, Snurr R. Modeling and optimization of a MOF-based pressure/vacuum swing adsorption process coupled with material selection Co2 Capture 2013 - Topical Conference At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 22.  1
2013 Gao H, You F, Snurr R. Modeling, analysis and optimization of process technologies for flue gas dehydration Co2 Capture 2013 - Topical Conference At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 129-130.  1
2012 Wilmer CE, Kim KC, Snurr RQ. An Extended Charge Equilibration Method. The Journal of Physical Chemistry Letters. 3: 2506-2511. PMID 26292141 DOI: 10.1021/jz3008485  0.52
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment. The Journal of Physical Chemistry Letters. 3: 930-933. PMID 26286423 DOI: 10.1021/jz300141n  0.72
2012 Strutt NL, Fairen-Jimenez D, Iehl J, Lalonde MB, Snurr RQ, Farha OK, Hupp JT, Stoddart JF. Incorporation of an A1/A2-difunctionalized pillar[5]arene into a metal-organic framework. Journal of the American Chemical Society. 134: 17436-9. PMID 23025413 DOI: 10.1021/ja3082523  1
2012 Fairen-Jimenez D, Colón YJ, Farha OK, Bae YS, Hupp JT, Snurr RQ. Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology. Chemical Communications (Cambridge, England). 48: 10496-8. PMID 22992582 DOI: 10.1039/c2cc35711a  1
2012 Farha OK, Eryazici I, Jeong NC, Hauser BG, Wilmer CE, Sarjeant AA, Snurr RQ, Nguyen ST, Yazayd?n AÖ, Hupp JT. Metal-organic framework materials with ultrahigh surface areas: is the sky the limit? Journal of the American Chemical Society. 134: 15016-21. PMID 22906112 DOI: 10.1021/ja3055639  1
2012 Farha OK, Wilmer CE, Eryazici I, Hauser BG, Parilla PA, O'Neill K, Sarjeant AA, Nguyen ST, Snurr RQ, Hupp JT. Designing higher surface area metal-organic frameworks: are triple bonds better than phenyls? Journal of the American Chemical Society. 134: 9860-3. PMID 22670563 DOI: 10.1021/ja302623w  1
2012 Totten RK, Ryan P, Kang B, Lee SJ, Broadbelt LJ, Snurr RQ, Hupp JT, Nguyen ST. Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers. Chemical Communications (Cambridge, England). 48: 4178-80. PMID 22437348 DOI: 10.1039/c2cc17568a  1
2012 Gassensmith JJ, Smaldone RA, Forgan RS, Wilmer CE, Cordes DB, Botros YY, Slawin AM, Snurr RQ, Stoddart JF. Polyporous metal-coordination frameworks. Organic Letters. 14: 1460-3. PMID 22375911 DOI: 10.1021/ol300199a  1
2012 Yu D, Ghosh P, Snurr RQ. Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks. Dalton Transactions (Cambridge, England : 2003). 41: 3962-73. PMID 22373889 DOI: 10.1039/c2dt11908k  0.96
2012 Yuan D, Getman RB, Wei Z, Snurr RQ, Zhou HC. Stepwise adsorption in a mesoporous metal-organic framework: experimental and computational analysis. Chemical Communications (Cambridge, England). 48: 3297-9. PMID 22358259 DOI: 10.1039/c2cc17168f  0.96
2012 Burd SD, Ma S, Perman JA, Sikora BJ, Snurr RQ, Thallapally PK, Tian J, Wojtas L, Zaworotko MJ. Highly selective carbon dioxide uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4'-bipyridine; bpy-2 = 1,2-bis(4-pyridyl)ethene). Journal of the American Chemical Society. 134: 3663-6. PMID 22316279 DOI: 10.1021/ja211340t  1
2012 Wilmer CE, Leaf M, Lee CY, Farha OK, Hauser BG, Hupp JT, Snurr RQ. Large-scale screening of hypothetical metal-organic frameworks. Nature Chemistry. 4: 83-9. PMID 22270624 DOI: 10.1038/nchem.1192  1
2012 Bae YS, Lee CY, Kim KC, Farha OK, Nickias P, Hupp JT, Nguyen ST, Snurr RQ. High propene/propane selectivity in isostructural metal-organic frameworks with high densities of open metal sites. Angewandte Chemie (International Ed. in English). 51: 1857-60. PMID 22250050 DOI: 10.1002/anie.201107534  1
2012 Getman RB, Bae YS, Wilmer CE, Snurr RQ. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks Chemical Reviews. 112: 703-723. PMID 22188435 DOI: 10.1021/cr200217c  1
2012 Forgan RS, Smaldone RA, Gassensmith JJ, Furukawa H, Cordes DB, Li Q, Wilmer CE, Botros YY, Snurr RQ, Slawin AM, Stoddart JF. Nanoporous carbohydrate metal-organic frameworks. Journal of the American Chemical Society. 134: 406-17. PMID 22092094 DOI: 10.1021/ja208224f  1
2012 Sikora BJ, Wilmer CE, Greenfield ML, Snurr RQ. Thermodynamic analysis of Xe/Kr selectivity in over 137000 hypothetical metal-organic frameworks Chemical Science. 3: 2217-2223. DOI: 10.1039/c2sc01097f  1
2012 Wilmer CE, Farha OK, Bae YS, Hupp JT, Snurr RQ. Structure-property relationships of porous materials for carbon dioxide separation and capture Energy and Environmental Science. 5: 9849-9856. DOI: 10.1039/c2ee23201d  1
2012 Yu D, Ghosh P, Snurr RQ. Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks Dalton Transactions. 41: 3962-3973. DOI: 10.1039/c2dt11908k  1
2012 Wilmer CE, Kim KC, Snurr RQ. An extended charge equilibration method Journal of Physical Chemistry Letters. 3: 2506-2511. DOI: 10.1021/jz3008485  1
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: Simulation and experiment Journal of Physical Chemistry Letters. 3: 930-933. DOI: 10.1021/jz300141n  1
2012 Amirjalayer S, Snurr RQ, Schmid R. Prediction of structure and properties of boron-based covalent organic frameworks by a first-principles derived force field Journal of Physical Chemistry C. 116: 4921-4929. DOI: 10.1021/jp211280m  1
2012 Bao X, Sung CY, Snurr RQ, Broadbelt LJ. Rate-determining step in the NO x reduction mechanism on BaY zeolites and the importance of long-range lattice effects Acs Catalysis. 2: 350-359. DOI: 10.1021/cs200519p  1
2012 Bao X, Broadbelt LJ, Snurr RQ. Computational screening of homochiral metal-organic frameworks for enantioselective adsorption Microporous and Mesoporous Materials. 157: 118-123. DOI: 10.1016/j.micromeso.2011.08.008  1
2012 Ryan P, Konstantinov I, Snurr RQ, Broadbelt LJ. DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks Journal of Catalysis. 286: 95-102. DOI: 10.1016/j.jcat.2011.10.019  1
2012 Dickey AN, Yazaydin AO, Willis RR, Snurr RQ. Screening CO 2/N 2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory Canadian Journal of Chemical Engineering. 90: 825-832. DOI: 10.1002/cjce.20700  1
2011 Bae YS, Snurr RQ. Development and evaluation of porous materials for carbon dioxide separation and capture. Angewandte Chemie (International Ed. in English). 50: 11586-96. PMID 22021216 DOI: 10.1002/anie.201101891  0.52
2011 Lee CY, Bae YS, Jeong NC, Farha OK, Sarjeant AA, Stern CL, Nickias P, Snurr RQ, Hupp JT, Nguyen ST. Kinetic separation of propene and propane in metal-organic frameworks: controlling diffusion rates in plate-shaped crystals via tuning of pore apertures and crystallite aspect ratios. Journal of the American Chemical Society. 133: 5228-31. PMID 21417272 DOI: 10.1021/ja200553m  1
2011 Snurr RQ. New horizons for the physical chemistry of nanoporous materials Journal of Physical Chemistry Letters. 2: 1842-1843. DOI: 10.1021/jz200855w  1
2011 Punnathanam S, Denayer JFM, Daems I, Baron GV, Snurr RQ. Parallel tempering simulations of liquid-phase adsorption of n-alkane mixtures in zeolite LTA-5A Journal of Physical Chemistry C. 115: 762-769. DOI: 10.1021/jp110627g  1
2011 Getman RB, Miller JH, Wang K, Snurr RQ. Metal alkoxide functionalization in metal-organic frameworks for enhanced ambient-temperature hydrogen storage Journal of Physical Chemistry C. 115: 2066-2075. DOI: 10.1021/jp1094068  1
2011 Oxford GAE, Dubbeldam D, Broadbelt LJ, Snurr RQ. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks Journal of Molecular Catalysis a: Chemical. 334: 89-97. DOI: 10.1016/j.molcata.2010.11.001  1
2011 Bae YS, Hauser BG, Farha OK, Hupp JT, Snurr RQ. Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations Microporous and Mesoporous Materials. 141: 231-235. DOI: 10.1016/j.micromeso.2010.10.048  1
2011 Wilmer CE, Snurr RQ. Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration Chemical Engineering Journal. 171: 775-781. DOI: 10.1016/j.cej.2010.10.035  1
2011 Bae YS, Snurr RQ. Development and evaluation of porous materials for carbon dioxide separation and capture Angewandte Chemie - International Edition. 50: 11586-11596. DOI: 10.1002/anie.201101891  1
2011 Ryan P, Farha OK, Broadbelt LJ, Snurr RQ. Computational screening of metal-organic frameworks for xenon/krypton separation Aiche Journal. 57: 1759-1766. DOI: 10.1002/aic.12397  1
2011 Bae YS, Wilmer CE, Yazaydin AO, Snurr RQ. Molecular modeling and systematic evaluation of metal-organic frameworks for CO 2 capture Acs National Meeting Book of Abstracts 1
2010 Farha OK, Yazayd?n AÖ, Eryazici I, Malliakas CD, Hauser BG, Kanatzidis MG, Nguyen ST, Snurr RQ, Hupp JT. De novo synthesis of a metal-organic framework material featuring ultrahigh surface area and gas storage capacities. Nature Chemistry. 2: 944-8. PMID 20966950 DOI: 10.1038/nchem.834  1
2010 Dubbeldam D, Oxford GA, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations. The Journal of Chemical Physics. 133: 034114. PMID 20649315 DOI: 10.1063/1.3429610  0.72
2010 Furukawa H, Ko N, Go YB, Aratani N, Choi SB, Choi E, Yazaydin AO, Snurr RQ, O'Keeffe M, Kim J, Yaghi OM. Ultrahigh porosity in metal-organic frameworks. Science (New York, N.Y.). 329: 424-8. PMID 20595583 DOI: 10.1126/science.1192160  1
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. 12: 6466-73. PMID 20498862 DOI: 10.1039/c000809e  0.72
2010 Bae YS, Spokoyny AM, Farha OK, Snurr RQ, Hupp JT, Mirkin CA. Separation of gas mixtures using Co(II) carborane-based porous coordination polymers. Chemical Communications (Cambridge, England). 46: 3478-80. PMID 20405064 DOI: 10.1039/b927499e  1
2010 Bae YS, Yazaydin AO, Snurr RQ. Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain ultra-micropores. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 5475-83. PMID 20307061 DOI: 10.1021/la100449z  0.52
2010 Farha OK, Bae YS, Hauser BG, Spokoyny AM, Snurr RQ, Mirkin CA, Hupp JT. Chemical reduction of a diimide based porous polymer for selective uptake of carbon dioxide versus methane. Chemical Communications (Cambridge, England). 46: 1056-8. PMID 20126711 DOI: 10.1039/b922554d  1
2010 Dubbeldam D, Oxford GAE, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations Journal of Chemical Physics. 133. DOI: 10.1063/1.3429610  1
2010 Bao X, Broadbelt LJ, Snurr RQ. Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks Physical Chemistry Chemical Physics. 12: 6466-6473. DOI: 10.1039/c000809e  1
2010 Bae YS, Yazayd'n AO, Snurr RQ. Evaluation of the BET method for determining surface areas of MOFs and zeolites that contain Ultra-Micropores Langmuir. 26: 5475-5483. DOI: 10.1021/la100449z  1
2010 Wehring M, Gascon J, Dubbeldam D, Kapteijn F, Snurr RQ, Stallmach F. Self-diffusion studies in CuBTC by PFG NMR and MD simulations Journal of Physical Chemistry C. 114: 10527-10534. DOI: 10.1021/jp102212w  1
2010 Oxford GAE, Snurr RQ, Broadbelt LJ. Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks Industrial and Engineering Chemistry Research. 49: 10965-10973. DOI: 10.1021/ie100165j  1
2010 Bae YS, Snurr RQ. Molecular simulations of very high pressure hydrogen storage using metal-organic frameworks Microporous and Mesoporous Materials. 135: 178-186. DOI: 10.1016/j.micromeso.2010.07.007  1
2010 Bae YS, Snurr RQ. Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks Microporous and Mesoporous Materials. 132: 300-303. DOI: 10.1016/j.micromeso.2010.02.023  1
2010 Lucena SMP, Snurr RQ, Cavalcante CL. Effect of framework distortion on xylene adsorption in AlPO4-11 predicted from Monte Carlo simulations Microporous and Mesoporous Materials. 127: 157-160. DOI: 10.1016/j.micromeso.2009.06.021  1
2010 Willis RR, Benin A, Snurr RQ, Yazaydin O. Nanotechnology for Carbon Dioxide Capture Nanotechnology For the Energy Challenge. 359-401. DOI: 10.1002/9783527629299.ch13  1
2010 Snurr RQ, Yazaydin AO, Dubbeldam D, Frost H. Molecular Modeling of Adsorption and Diffusion in Metal-Organic Frameworks Metal-Organic Frameworks: Design and Application. 313-339. DOI: 10.1002/9780470606858.ch11  1
2010 Getman RB, Snurr RQ. Linker design in metal-organic frameworks for enhanced ambient temperature H2 storage 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings 0.96
2009 Yazaydin AO, Snurr RQ, Park TH, Koh K, Liu J, Levan MD, Benin AI, Jakubczak P, Lanuza M, Galloway DB, Low JJ, Willis RR. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. Journal of the American Chemical Society. 131: 18198-9. PMID 19954193 DOI: 10.1021/ja9057234  1
2009 Bao X, Snurr RQ, Broadbelt LJ. Collective effects of multiple chiral selectors on enantioselective adsorption Langmuir. 25: 10730-10736. PMID 19583227 DOI: 10.1021/la901240n  1
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 7383-8. PMID 19496548 DOI: 10.1021/la900283t  1
2009 Sung CY, Snurr RQ, Broadbelt LJ. DFT study of deNO x; reactions in the gas phase: Mimicking the reaction mechanism over BaNaY zeolites Journal of Physical Chemistry A. 113: 6730-6739. PMID 19459611 DOI: 10.1021/jp810890m  1
2009 Düren T, Bae YS, Snurr RQ. Using molecular simulation to characterise metal-organic frameworks for adsorption applications. Chemical Society Reviews. 38: 1237-47. PMID 19384435 DOI: 10.1039/b803498m  1
2009 Zhao Q, Snurr RQ. Self-diffusion studies of binary mixtures in NaX zeolites using pulsed field gradient NMR and a Maxwell-Stefan model. The Journal of Physical Chemistry. A. 113: 3904-10. PMID 19371108 DOI: 10.1021/jp810058z  1
2009 Dubbeldam D, Ford DC, Ellis DE, Snurr RQ. A new perspective on the order-n algorithm for computing correlation functions Molecular Simulation. 35: 1084-1097. DOI: 10.1080/08927020902818039  1
2009 Bao X, Broadbelt LJ, Snurr RQ. A computational study of enantioselective adsorption in a homochiral metal-organic framework Molecular Simulation. 35: 50-59. DOI: 10.1080/08927020802422064  1
2009 Bae YS, Farha OK, Hupp JT, Snurr RQ. Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification Journal of Materials Chemistry. 19: 2131-2134. DOI: 10.1039/b900390h  1
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal - Organic frameworks: Systematic comparison of experiment and simulation Langmuir. 25: 7383-7388. DOI: 10.1021/la900283t  1
2009 Dubbeldam D, Krishna R, Snurr RQ. Method for analyzing structural changes of flexible metal-organic frameworks induced by adsorbates Journal of Physical Chemistry C. 113: 19317-19327. DOI: 10.1021/jp906635f  1
2009 Sung CY, Broadbelt LJ, Snurr RQ. QM/MM study of the effect of local environment on dissociative adsorption in BaY zeolites Journal of Physical Chemistry C. 113: 15643-15651. DOI: 10.1021/jp9020905  1
2009 Farha OK, Spokoyny AM, Hauser BG, Bae YS, Brown SE, Snurr RQ, Mirkin CA, Hupp JT. Synthesis, properties, and gas separation studies of a robust diimide-based microporous organic polymer Chemistry of Materials. 21: 3033-3035. DOI: 10.1021/cm901280w  1
2009 Yazaydin AO, Benin AI, Faheem SA, Jakubczak P, Low JJ, Richard RW, Snurr RQ. Enhanced CO 2 adsorption in metal-organic frameworks via occupation of open-metal sites by coordinated water molecules Chemistry of Materials. 21: 1425-1430. DOI: 10.1021/cm900049x  1
2009 Bae YS, Dubbeldam D, Nelson A, Walton KS, Hupp JT, Snurr RQ. Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods Chemistry of Materials. 21: 4768-4777. DOI: 10.1021/cm803218f  1
2009 Severson BL, Keer LM, Ottino JM, Snurr RQ. Mechanical damping using adhesive micro or nano powders Powder Technology. 191: 143-148. DOI: 10.1016/j.powtec.2008.09.019  1
2009 Bai XM, Shah B, Keer LM, Wang QJ, Snurr RQ. Particle dynamics simulations of a piston-based particle damper Powder Technology. 189: 115-125. DOI: 10.1016/j.powtec.2008.06.016  1
2009 Stallmach F, Snurr RQ, Stöcker M, Theodorou DN. Diffusion in micropores Microporous and Mesoporous Materials. 125: 1-2. DOI: 10.1016/j.micromeso.2009.03.027  1
2009 Wesson PJ, Snurr RQ. Modified temperature programmed desorption evaluation of hydrocarbon trapping by CsMOR zeolite under cold start conditions Microporous and Mesoporous Materials. 125: 35-38. DOI: 10.1016/j.micromeso.2009.03.026  1
2009 Shah BM, Pillet D, Bai XM, Keer LM, Jane Wang Q, Snurr RQ. Construction and characterization of a particle-based thrust damping system Journal of Sound and Vibration. 326: 489-502. DOI: 10.1016/j.jsv.2009.06.007  1
2009 Oxford GAE, Curet-Arana MC, Majumder D, Gurney RW, Merlau ML, Nguyen ST, Snurr RQ, Broadbelt LJ. Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares Journal of Catalysis. 266: 145-155. DOI: 10.1016/j.jcat.2009.06.003  1
2009 Bai XM, Keer LM, Wang QJ, Snurr RQ. Investigation of particle damping mechanism via particle dynamics simulations Granular Matter. 11: 417-429. DOI: 10.1007/s10035-009-0150-6  1
2009 Murthi M, Shea LD, Snurr RQ. Numerical problems and agent-based models: For a mass transfer course Chemical Engineering Education. 43: 153-159.  1
2008 Bae YS, Farha OK, Spokoyny AM, Mirkin CA, Hupp JT, Snurr RQ. Carborane-based metal-organic frameworks as highly selective sorbents for CO(2) over methane. Chemical Communications (Cambridge, England). 4135-7. PMID 18802507 DOI: 10.1039/b805785k  1
2008 Ryan P, Broadbelt LJ, Snurr RQ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Chemical Communications (Cambridge, England). 4132-4. PMID 18802506 DOI: 10.1039/b804343d  1
2008 Dubbeldam D, Galvin CJ, Walton KS, Ellis DE, Snurr RQ. Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks Journal of the American Chemical Society. 130: 10884-10885. PMID 18651737 DOI: 10.1021/ja804039c  1
2008 Bae YS, Mulfort KL, Frost H, Ryan P, Punnathanam S, Broadbelt LJ, Hupp JT, Snurr RQ. Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 8592-8. PMID 18616225 DOI: 10.1021/la800555x  1
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. Journal of the American Chemical Society. 130: 406-7. PMID 18154291 DOI: 10.1021/ja076595g  1
2008 Martini A, Lichter S, Snurr RQ, Wang Q. Solid-liquid interface slip as a rate process 2007 Proceedings of the Asme/Stle International Joint Tribology Conference, Ijtc 2007. 773-774. DOI: 10.1115/IJTC2007-44022  1
2008 Ryan P, Snurr RQ, Broadbelt LJ. Is catenation beneficial for hydrogen storage in metal-organic frameworks? Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings. DOI: 10.1039/b804343d  1
2008 Dalach P, Frost H, Snurr RQ, Ellis DE. Enhanced hydrogen uptake and the electronic structure of lithium-doped metal-organic frameworks Journal of Physical Chemistry C. 112: 9278-9284. DOI: 10.1021/jp801008d  1
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks Journal of the American Chemical Society. 130: 406-407. DOI: 10.1021/ja076595g  1
2008 Albo SE, Snurr RQ, Broadbelt LJ. Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling Industrial and Engineering Chemistry Research. 47: 5395-5401. DOI: 10.1021/ie800043f  1
2008 Martini A, Roxin A, Snurr RQ, Wang Q, Lichter S. Molecular mechanisms of liquid slip Journal of Fluid Mechanics. 600: 257-269. DOI: 10.1017/S0022112008000475  1
2008 Curet-Arana MC, Emberger GA, Broadbelt LJ, Snurr RQ. Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts Journal of Molecular Catalysis a: Chemical. 285: 120-127. DOI: 10.1016/j.molcata.2008.01.036  1
2008 Lucena SMP, Snurr RQ, Cavalcante CL. Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization Microporous and Mesoporous Materials. 111: 89-96. DOI: 10.1016/j.micromeso.2007.07.021  1
2008 Ramachandran CE, Du H, Kim YJ, Kung MC, Snurr RQ, Broadbelt LJ. Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst Journal of Catalysis. 253: 148-158. DOI: 10.1016/j.jcat.2007.10.016  1
2008 Sung CY, Broadbelt LJ, Snurr RQ. A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites Catalysis Today. 136: 64-75. DOI: 10.1016/j.cattod.2008.01.010  1
2008 Curet-Arana MC, Snurr RQ, Broadbelt LJ. Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis. 471-486. DOI: 10.1016/B978-0-444-53188-9.00019-5  1
2008 Benin AI, Faheem S, Low JJ, Willis RR, Wong-Foy AG, Koh K, Matzger AJ, Yazaydin AO, Snurr RQ, Hu X, Brandani S, Liu J, LeVan MD. Metal organic frameworks for carbon dioxide adsorption from flue gas Aiche Annual Meeting, Conference Proceedings 1
2008 Benin AI, Low JJ, Faheem S, Wong-Foy AG, Koh K, Matzger AJ, Yazaydin AO, Snurr RQ, Brandani S, Liu J, LeVan MD, Willis RR. 68C metal organic frameworks for carbon dioxide capture Liaison Functions Conference, Presentations At the 2008 Aiche Spring National Meeting. 58.  1
2007 Severson BL, Snurr RQ, Ottino JM. Granular mixtures: analogy with chemical solution thermodynamics. The Journal of Chemical Physics. 127: 174902. PMID 17994849 DOI: 10.1063/1.2800005  1
2007 Lichter S, Martini A, Snurr RQ, Wang Q. Liquid slip in nanoscale channels as a rate process. Physical Review Letters. 98: 226001. PMID 17677861 DOI: 10.1103/PhysRevLett.98.226001  1
2007 Walton KS, Snurr RQ. Applicability of the BET method for determining surface areas of microporous metal-organic frameworks. Journal of the American Chemical Society. 129: 8552-6. PMID 17580944 DOI: 10.1021/ja071174k  1
2007 Dubbeldam D, Walton KS, Ellis DE, Snurr RQ. Exceptional negative thermal expansion in isoreticular metal-organic frameworks Angewandte Chemie - International Edition. 46: 4496-4499. PMID 17487904 DOI: 10.1002/anie.200700218  1
2007 Severson BL, Snurr RQ. Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores. The Journal of Chemical Physics. 126: 134708. PMID 17430057 DOI: 10.1063/1.2713097  1
2007 O'Donnell JL, Zuo X, Goshe AJ, Sarkisov L, Snurr RQ, Hupp JT, Tiede DM. Solution-phase structural characterization of supramolecular assemblies by molecular diffraction. Journal of the American Chemical Society. 129: 1578-85. PMID 17284002 DOI: 10.1021/ja0659065  1
2007 Cavalcante CL, Snurr RQ, Ruthven DM, Staudt R. Preface Adsorption Science and Technology. 25: 621. DOI: 10.1260/026361707785082341  1
2007 Dubbeldam D, Snurr RQ. Recent developments in the molecular modeling of diffusion in nanoporous materials Molecular Simulation. 33: 305-325. DOI: 10.1080/08927020601156418  1
2007 Frost H, Snurr RQ. Design requirements for metal-organic frameworks as hydrogen storage materials Journal of Physical Chemistry C. 111: 18794-18803. DOI: 10.1021/jp076657p  1
2007 Düren T, Millange F, Férey G, Walton KS, Snurr RQ. Calculating geometric surface areas as a characterization tool for metal - Organic frameworks Journal of Physical Chemistry C. 111: 15350-15356. DOI: 10.1021/jp074723h  1
2007 Daems I, Baron GV, Punnathanam S, Snurr RQ, Denayer JFM. Molecular cage nestling in the liquid-phase adsorption of n-Alkanes in 5A zeolite Journal of Physical Chemistry C. 111: 2191-2197. DOI: 10.1021/jp0668145  1
2007 Walton KS, Snurr RQ. Applicability of the BET method for determining surface areas of microporous metal-organic frameworks Journal of the American Chemical Society. 129: 8552-8556. DOI: 10.1021/ja071174k  1
2007 Dubbeldam D, Frost H, Walton KS, Snurr RQ. Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 Fluid Phase Equilibria. 261: 152-161. DOI: 10.1016/j.fluid.2007.07.042  1
2007 Albo SE, Broadbelt LJ, Snurr RQ. Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter Chemical Engineering Science. 62: 6843-6850. DOI: 10.1016/j.ces.2007.08.041  1
2007 Lucena SMP, Snurr RQ, Cavalcante CL. Monte Carlo and energy minimization studies of binary xylene adsorption in AEL and AFI networks Adsorption. 13: 477-484. DOI: 10.1007/s10450-007-9031-7  1
2007 Bae YS, Nelson A, Dubbeldam D, Frost H, Hupp JT, Snurr RQ. Adsorption of light gases in large-pore isoreticular metal organic frameworks 2007 Aiche Annual Meeting 1
2007 Frost H, Dalach PJ, Ellis DE, Snurr RQ. Computational investigations of hydrogen storage in metal-organic frameworks 2007 Aiche Annual Meeting 1
2006 Frost H, Düren T, Snurr RQ. Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks. The Journal of Physical Chemistry. B. 110: 9565-70. PMID 16686503 DOI: 10.1021/jp060433+  1
2006 Cadena C, Zhao Q, Snurr RQ, Maginn EJ. Molecular modeling and experimental studies of the thermodynamic and transport properties of pyridinium-based ionic liquids. The Journal of Physical Chemistry. B. 110: 2821-32. PMID 16471891 DOI: 10.1021/jp056235k  1
2006 Ellis DE, Miljacic L, Deng B, Jiang M, Sarkisov L, Snurr RQ. Molecular squares, rectangles, and corners: Ground-state electronic structure and configurational properties Chemistry of Materials. 18: 620-628. DOI: 10.1021/cm051214o  1
2006 Ramachandran CE, Chempath S, Broadbelt LJ, Snurr RQ. Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite Microporous and Mesoporous Materials. 90: 293-298. DOI: 10.1016/j.micromeso.2005.10.021  1
2006 Ramachandran CE, Zhao Q, Zikanova A, Kocirik M, Broadbelt LJ, Snurr RQ. Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents? Catalysis Communications. 7: 936-940. DOI: 10.1016/j.catcom.2006.04.008  1
2006 Severson BL, Ottino JM, Snurr RQ. Analysis of lubrication failure using molecular simulation Tribology Letters. 23: 253-260. DOI: 10.1007/s11249-006-9116-6  1
2006 Martini A, Liu Y, Snurr RQ, Wang QJ. Molecular dynamics characterization of thin film viscosity for EHL simulation Tribology Letters. 21: 217-225. DOI: 10.1007/s11249-006-9023-x  1
2006 Bräuer P, Brzank A, Clark LA, Snurr RQ, Kärger J. Guest-specific diffusion anisotropy in nanoporous materials: Molecular dynamics and dynamic Monte Carlo simulations Adsorption. 12: 417-422. DOI: 10.1007/s10450-006-0569-6  1
2006 Albo SE, Broadbelt LJ, Snurr RQ. Multiscale modeling of transport and residence times in nanostructured membranes Aiche Journal. 52: 3679-3687. DOI: 10.1002/aic.10998  1
2006 Düren T, Snurr RQ. Using molecular simulation to characterise metal-organic frameworks and judge their performance as adsorbents Studies in Surface Science and Catalysis. 160: 161-168.  1
2006 Frost H, Snurr RQ. Molecular modeling to improve hydrogen adsorption in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings 1
2006 Walton KS, Frost H, Snurr RQ. Applicability of the B.E.T method for obtaining surface areas in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings 1
2006 Dubbeldam D, Ellis DE, Snurr RQ. Molecular simulation of self- and transport diffusion of mixtures in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings 1
2006 Martini A, Snurr RQ, Wang Q. Origins of pressure and viscosity oscillation with film thickness in ultra thin lubricating films Proceedings of Stle/Asme International Joint Tribology Conference, Ijtc 2006. 2006.  1
2006 Matzger AJ, Walton KS, Dubbeldam D, Snurr RQ, Benin AI, Bedard RL, Low JJ, Willis RR. Carbon dioxide separation with novel microporous metal organic frameworks 2006 Afs Fall Topical Conference: Separations Processes For the Power Generation Industry 1
2005 Gupta A, Snurr RQ. A study of pore blockage in silicalite zeolite using free energy perturbation calculations. The Journal of Physical Chemistry. B. 109: 1822-33. PMID 16851164 DOI: 10.1021/jp047391e  1
2005 Clark LA, Chempath S, Snurr RQ. Simulated adsorption properties and synthesis prospects of homochiral porous solids based on their heterochiral analogs. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 2267-72. PMID 15752015 DOI: 10.1021/la047722e  1
2005 Severson BL, Ottino JM, Snurr RQ. Monte Carlo studies of confined lubricant molecules and the conditions that lead to lubrication failure Aiche Annual Meeting, Conference Proceedings. 13880.  1
2005 Martini A, Cantrell R, Wang Q, Snurr RQ. Modeling the pressure-density relationship in thin films at asperity contacts in mixed lubrication Proceedings of the World Tribology Congress Iii - Wtc 2005 1
2005 Martini A, Liu Y, Snurr RQ, Wang Q. Integration of a molecular viscosity model and a continuum EHL solution for simulation of thin film lubrication Proceedings of the World Tribology Congress Iii - 2005. 721-722.  1
2005 Murthi M, Snurr RQ. Molecular modeling of catalysis in molecular square nanocavities Aiche Annual Meeting, Conference Proceedings. 11648.  1
2005 Frost H, Düren T, Snurr RQ. Adsorption fundamentals in metal-organic frameworks from molecular modeling Aiche Annual Meeting, Conference Proceedings. 2172.  1
2004 Murthi M, Snurr RQ. Effects of molecular siting and adsorbent heterogeneity on the ideality of adsorption equilibria. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 2489-97. PMID 15835715 DOI: 10.1021/la035556p  1
2004 Düren T, Sarkisov L, Yaghi OM, Snurr RQ. Design of new materials for methane storage. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 2683-9. PMID 15835137 DOI: 10.1021/la0355500  1
2004 Chempath S, Denayer JF, De Meyer KM, Baron GV, Snurr RQ. Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 150-6. PMID 15745013 DOI: 10.1021/la035362+  1
2004 Miljacic L, Sarkisov L, Ellis DE, Snurr RQ. Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods. The Journal of Chemical Physics. 121: 7228-36. PMID 15473790 DOI: 10.1063/1.1793951  1
2004 Geier O, Snurr RQ, Stallmach F, Kärger J. Boundary effects of molecular diffusion in nanoporous materials: a pulsed field gradient nuclear magnetic resonance study. The Journal of Chemical Physics. 120: 367-73. PMID 15267297 DOI: 10.1063/1.1629276  0.68
2004 Sarkisov L, Düren T, Snurr RQ. Molecular modelling of adsorption in novel nanoporous metal-organic materials Molecular Physics. 102: 211-221. DOI: 10.1080/00268970310001654854  1
2004 Chempath S, Krishna R, Snurr RQ. Nonequilibrium molecular dynamics simulations of diffusion of binary mixtures containing short n-alkanes in faujasite Journal of Physical Chemistry B. 108: 13481-13491. DOI: 10.1021/jp048863s  1
2004 Düren T, Snurr RQ. Assessment of isoreticular metal-organic frameworks for adsorption separations: A molecular simulation study of methane/n-butane mixtures Journal of Physical Chemistry B. 108: 15703-15708. DOI: 10.1021/jp0477856  1
2004 McMillan SA, Snurr RQ, Broadbelt LJ. Interaction of divalent metal cations with ferrierite: Insights from density functional theory Microporous and Mesoporous Materials. 68: 45-53. DOI: 10.1016/j.micromeso.2003.12.008  1
2004 Snurr RQ, Hupp JT, Nguyen ST. Prospects for nanoporous metal-organic materials in advanced separations processes Aiche Journal. 50: 1090-1095. DOI: 10.1002/aic.10101  1
2004 Chempath S, Snurr RQ, Low JJ. Molecular Modeling of Binary Liquid-Phase Adsorption of Aromatics in Silicalite Aiche Journal. 50: 463-469. DOI: 10.1002/aic.10040  1
2004 Chempath S, Snurr RQ, Denayer JFM, Baron GV. Molecular siting in the liquid-phase adsorption of alkane and aromatic mixtures in MFI zeolites: An experimental and molecular modeling study Studies in Surface Science and Catalysis. 154: 1983-1990.  1
2003 McMillan SA, Haubein NC, Snurr RQ, Broadbelt LJ. Ab initio stochastic optimization of conformational and many-body degrees of freedom. Journal of Chemical Information and Computer Sciences. 43: 1820-8. PMID 14632428 DOI: 10.1021/ci034038h  1
2000 Clark LA, Ye GT, Snurr RQ. Molecular traffic control in a nanoscale system Physical Review Letters. 84: 2893-6. PMID 11018969 DOI: 10.1103/PhysRevLett.84.2893  1
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