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NANOPOROUS MATERIALS GENOME CENTER
Methods and Software to Optimize Gas Storage, Separation, and Catalysis

Features


Cover Art
Identifying optimal zeolitic sorbents for sweetening of highly sour natural gas

Angew. Chem. Int. Ed. 20168, 1190 (2015)

Feature Article
In Silico Prediction of MOFs with High Deliverable Capacity or Internal Surface Area


Phys Chem. Chem. Phys. 17, 11962-11973 (2015)5

Cover Art
The materials genome in action: identifying the performance limits for methane storage


Phys. Chem. Chem. Phys. 16, 5499 (2014)

Cover Art
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)


Chem. Sci. 5, 4569-4581 (2014)

Archived Featues 

Publications

🔴 Storage | 🔷 Separation | ▲ Catalysis | ▢ Method Development & Software



[103] N. Mittal, P. Bai, A. Kelloway, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis , A Mathematical Model for Zeolite Membrane Module Performance and its use for Techno-economic Evaluation of Improved Energy Efficiency Hybrid Membrane-distillation Processes for Butane Isomer Separations, J. Membrane Science 434–449 (2016) DOI: 10.1016/j.memsci.2016.06.041

[102] K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi, Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C, 18707–18712 (2016) DOI: 10.1021/acs.jpcc.6b07115

[101] M. I. Gonzalez, J. Oktawiec, and J. R. Long, Ethylene Oligomerization in Metal–Organic Frameworks Bearing Nickel(II) 2,2′-Bipyridine Complexes, Faraday Discuss, (2017) DOI: 10.1039/C7FD00061H

[100] D. Nazarian, J. S. Camp, Y. G. Chung, R. Q. Snurr and D. S. Sholl, Large-scale refinement of metal organic framework structures using DFT, Chemistry of Materials, Chem. Mater., (2017) DOI: 10.1021/acs.chemmater.6b04226

[99] M. Witman, S. Ling, A. Gladysiak, K.C. Stylianou, B. Smit, B. Slater, and M. Haranczyk, Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture, Journal of Physical Chemistry C 121, 1171-1181 (2017) DOI: 10.1021/acs.jpcc.6b10363

[98] D. Paik, M. Haranczyk, and J. Kim, Towards Accurate Porosity Descriptors based on Guest-Host Interactions, Journal of Molecular Graphics and Design 66, 91-98 (2016) DOI: 10.1016/j.jmgm.2016.03.007

[97] D. J. Xiao, J. Oktawiec, P. J. Milner, J. R. Long, Pore Environment Effects on Catalytic Cyclohexane Oxidation in Expanded Fe2(dobdc) Analogues, J. Am. Chem. Soc. 138, 14371-14379. (2016) DOI: 10.1021/jacs.6b08417


[96] T. Chen, X. Lei, H. Demir, C.J. Cramer, L. Gagliardi, and S. J. Guy, MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization, Proceedings of the 9th International Conference on Motion in Games 39-48 (2016) DOI: 10.1145/2994258.2994267

[95] Y. G. Chung, D. A. Gómez-Gualdrón, P. Li, K. T. Leperi, P. Deria, H. Zhang, N. A. Vermeulen, F. Stoddart, F. You, J . T. Hupp, O. K. Farha, and R. Q. Snurr, In Silico Discovery of Metal-Organic Frameworks for Precombustion CO2 Capture Using a Genetic Algorithm, Science Advances 2 e1600909 (2016) DOI: 10.1126/sciadv.1600909 🔷

[94] S. Li, Y. G. Chung, and R. Q. Snurr, High-Throughput Screening of Metal−Organic Frameworks for CO2 Capture in the Presence of Water, Langmuir 32 10368–10376 (2016) DOI: 10.1021/acs.langmuir.6b02803

[93] K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi, Accelerated Computational Analysis of Metal−Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C 120 18707–18712 (2016) DOI: 10.1021/acs.jpcc.6b07115

[92] P. Li, N. A. Vermeulen, X. Gong, C. D. Malliakas, J. F. Stoddart, J. T. Hupp, and O. K. Farha, Design and Synthesis of a Water-Stable Anionic Uranium-Based Metal–Organic Framework (MOF) with Ultra Large Pores, Angew. Chem. Int. Ed. 55 0358 (2016) DOI: 10.1002/anie.201605547 🔷

[91] J. Wu, M. Kucukkal, and A. E.Clark, H2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure, Materials 9 578 (2016) DOI:10.3390/ma9070578 🔷

[90] P. Verma, and D. G. Truhlar, Does DFT+U Mimic Hybrid Density Functionals?, Theor Chem Acc 135, 182 (2016) DOI: 10.1007/s00214-016-1927-4 🔷

[89] N. Mittal, P. Bai, A. Kelloway, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis, A Mathematical Model for Zeolite Membrane Module Performance and its Use for Techno-Economic Evaluation of Improved Energy Efficiency Hybrid Membrane-Distillation Processes for Butane Isomer Separations, Mem Sci. 06 434-449 (2016) DOI: 10.1016/j.memsci.2016.06.041 🔷

[88] M. Witman, S. Ling, S. Anderson, L. Tong, K.C. Stylianou, B. Slater, B. Smit, and M. Haranczyk, In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis, Chem. Sci. 7, 6263-6272 (2016) DOI:10.1039/c6sc01477a 🔷

[87] D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long, Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks, J. Am. Chem. Soc.138 7161-7170 (2016) DOI: 10.1021/jacs.6b03680 🔷

[86] J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi, CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba), J. Phys. Chem. C 120 12819–12830 (2016) DOI: 10.1021/acs.jpcc.6b02235 🔷

[85] M. S. Shah, M. Tsapatsis, and J. I. Siepmann, Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas, Angew. Chem. Int. Ed. 55 5938 (2016) DOI: 10.1002/anie.201600612 🔷

[84] J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi, Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O, Inorg. Chem. 55 4924–4934 (2016) DOI: 10.1021/acs.inorgchem.6b00467

[83] N. E. R. Zimmermann, M. Haranczyk, History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective, Cryst. Growth Des. 16 3043–3048 (2016) DOI: 10.1021/acs.cgd.6b00272

[82] P. Verma, R. Maurice, and D. G. Truhlar, Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules, J. Phys. Chem. C 120 9933–9948 (2016) DOI: 10.1021/acs.jpcc.6b03240 🔷

[81] J. D. Evans, D. M. Huang, C. J. Sumby, M. Haranczyk, A. W. Thornton, C. J. Doonan, Computational Identification of Organic Porous Molecular Crystals, Cryst.Eng. Comm. 18 4133-4141(2016) DOI: 10.1039/C6CE00064A

[80] D. A. Gómez-Gualdrón, C. M. Simon, W. Lassman, D. Chen, R. L. Martin, M. Haranczyk, O. K. Farha, B. Smit, and R. Q. Snurr, Impact of the Strength and Spatial Distribution of Adsorption Sites on Methane Deliverable Capacity in Nanoporous Materials, Chem. Eng. Sci. 18-30 (2016) DOI: org/10.1016/j.ces.2016.02.030i 🔷

[79] J. S. Camp and D. S. Sholl, Transition State Theory Methods to Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage, Crystal, J. Phys. Chem. C 120 1110-1120 (2016) DOI: 10.1021/acs.jpcc.5b11111

[78] D. Nazarian, J. S. Camp, and D. S. Sholl, A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks, Chem. Mater. 28 785-793 (2016) DOI: 10.1021/acs.chemmater.5b03836

[77] C.M. Simon, B. Smit, and M.Haranczyk, pyIAST: Ideal Adsorbed Solution Theory (IAST) Python Package, CPC. 200, 364-380 (2016). DOI: DOI 10.1016/j.cpc.2015.11.016

[76] K. J. Hartlieb, J. M. Holcroft, P. Z. Moghadam, N. A. Vermeulen, M. M. Algaradah, M. S. Nassar, Y. Y. Botros, R. Q. Snurr, and J. F. Stoddart, CD-MOF: A Versatile Separation Medium, J. Am. Chem. So. 138 2292−2301 (2016) DOI: 10.1021/jacs.5b12860 🔷

[75] R. Klet, Y. Liu, T. C. Want, J. T. Hupp, and O. K. Farha, Evaluation of Bronsted Acidity and Proton Topology in Zr- and Hf-Based Metal-Organic Frameworks Using Potentiometric Acid-Base Titration, J. Mater. Chem. A 4 1479-1485 (2016) DOI: 10.1039/c5ta07687k

[74] D. Nazarian, P. Ganesh, and D. S. Sholl, Benchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal–Organic Frameworks, J. Mater. Chem. A 3 22432-22440 (2015) DOI: 10.1039/C5TA03864B ▢

[73] A. E. Clark, Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions, Annual Reports in Computational Chemistry, Dixon, D. A., Ed. 313–359 (2015) DOI:10.1016/bs.arcc.2015.09.003 🔷

[72] L. E. Darago, M. L. Aubrey, C. J. Yu, M. I. Gonzalez, and J. R. Long, Electronic Conductivity, Ferrimagnetic Ordering, and Reductive Insertion Mediated by Organic Mixed-Valence in a Ferric Semiquinoid Metal−Organic Framework, J. Am. Chem. Soc. 137 15703-15711 (2015) DOI: 10.1021/jacs.5b10385 🔷

[71] P. Verma, R. Maurice, and D. G. Truhlar, Identifying the Interactions that Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc), J. Phys. Chem. C 119 28499-28511 (2015) DOI: 10.1021/acs.jpcc.5b10382 🔷

[70] P. Gómez-Álvarez, S. Hamad, M. Haranczyk, A. R. Ruiz-Salvadora, and S. Calero, Comparing Gas Separation Performance Between All Known Zeolites and Their Zeolitic Imidazolate Framework Counterparts, Dalton Trans 45 216-225 (2015) DOI: 10.1039/C5DT04012D 🔷

[69] C. Simon, J. Kim, D. A. Gomez-Gualdron, J. S. Camp, Y. G. Chung, R. Martin, R. Mercado, M. W. Deem, D. Gunter, M. Haranczyk, D. S. Sholl, R. Q. Snurr, and B. Smit, Computer-Aided Search for Materials to Store Natural Gas for Vehicles, Frontiers for Young Minds 3 (2015) DOI: 10.3389/frym.2015.00011 🔴

[68] J. D. Graham, A. M. Buytendyk, X. Zhang, S. K. Kim, and K. H. Bowen, Carbon Dioxide is Tightly Bound in the [Co(Pyridine)(CO2)] Anionic Complex, J. Chem. Phys. 143 184315 (2015) DOI: 10.1063/1.4935573 🔷

[67] M. S. Shah, M. Tsapatsis, and J. I. Siepmann, Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites, Langmuir 31 12268-12278 (2015) DOI: 10.1021/acs.langmuir.5b03015 🔷

[66] M. H. Beyzavi, N. A. Vermeulen, A. J. Howarth, S. Tussupbayev, A. B. League, N. M. Schweitzer, J. R. Gallagher, A. E. Platero-Prats, N. Hafezi, A. A. Sarjeant, J. T. Miller, K. W. Chapman, J. F. Stoddart, C. J. Cramer, J. T. Hupp, and O. K. Farha, A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst, J. Am. Chem. Soc. 137 13624-13631 (2015) DOI: 10.1021/jacs.5b03440

[65] J. S. Lee, B. Vlaisavljevich, D. K. Britt, C. M. Brown, M. Haranczyk, J. B. Neaton, B. Smit, J. R. Long, and W. L Queen, Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory, Adv. Mater 27 5785-5796 (2015) DOI: 10.1002/adma.201500966 🔷

[64] X. Xu, W. J. Zhang, M. S. Tang, and D. G. Truhlar, Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals when Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?, J. Chem. Theory Comput 11 2036-2052 (2015) DOI: 10.1021/acs.jctc.5b00081 ▲ ▢

[63] K. Berland, V. R. Cooper, K. Lee, E. Schroder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist, Van der Waals Forces in Density Functional Theory: A Review of the vdW-DF Method, Rep. Prog. Phys 78 066501 (2015) DOI: 10.1088/0034-4885/78/6/066501 🔴 🔷 ▲ ▢

[62] M. S. Shah, M. Tsapatsis, and J. I. Siepmann, Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide, J. Phys. Chem. B 119 7041-7052 (2015) DOI: 10.1021/acs.jpcb.5b02536 🔷

[61] J. D. Graham, A. M. Buytendyk, Y. Wang, S. K. Kim, and K. H. Bowen, CO2 binding in the (Quinoline-CO2)- Anionic Complex, J. Chem. Phys 142 234307 (2015) DOI: 10.1063/1.4922652

[60] C. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk, What Are the Best Materials to Separate a Xenon/Krypton Mixture?, Chem. Mater 27 4459-4475 (2015) DOI: 10.1021/acs.chemmater.5b01475

[59] A. M. Buytendyk, J. D. Graham, J. Gould, and K. H. Bowen, Parent Anions of Iron, Manganese, and Nickel Tetraphenyl Porphyrins: Photoelectron Spectroscopy and Computations, J. Phys. Chem. A 119 8643-8646 (2015) DOI: 10.1021/acs.jpca.5605175 🔷

[58] Z. Hulvey, B. Vlaisavljevich, J. A. Mason, E. Tsivion, T. P. Dougherty, E. D. Bloch, M. Head-Gordon, B. Smit, J. R. Long, and C. M. Brown, Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2, J. Am. Chem. Soc. 137 10816-10825 (2015) DOI: 10.1021/jacs.5b06657

[57] A. W. Thornton, D. A. Winkler, M. S. Liu, M. Haranczyk, and D. F. Kennedy, Towards Computational Design of Zeolite Catalysts for CO2 Reduction, RSC Adv. 5 44361-44370 (2015) DOI: 10.1039/c5ra06214d

[56] W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. Das Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergastd, and J. B.Kortright, Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks Using Measured and Simulated X-Ray Spectroscopy, Phys. Chem. Chem. Phys.17 21448-21457 (2015) DOI: 10.1039/c5cp02951a

[55] K. Lee, J. D. Howe, L. C. Lin, B. Smit, and J. B. Neaton, Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design, Chem. Mater. 27 688-678 (2015) DOI: 10.1021/cm502760q 🔷

[54] B. Vlaisavljevich, S. Odoh, S. K. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. B. Neaton, L. Gagliardi, and B. Smit, CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks, Chem. Sci. 6 5177-5185 (2015) DOI: 10.1039/c5sc01828e 🔴 🔷

[53] E. Haldoupis, J. Borycz, H. Shi, K. D. Vogiatzis, P. Bai, W. L. Queen, L. Gagliardi, and J. I. Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu), J. Phys. Chem. C 119 16058-16071 (2015) DOI: 10.1021/acs.jpcc.5b03700 🔷 ▢

[52] J. D. Evans, D. M. Huang, M. R. Hill, C. J. Sumby, D. S. Sholl, A. W. Thornton, and C. J. Doonan, Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage, J. Phys. Chem. C 119 7746-7754 (2015) DOI: 10.1021/jp512944r 🔴

[51] J. Witte, M. Goldey, J. B. Neaton, and M. Head-Gordon, Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches, J. Chem. Theory Comput 11 1481-1492 (2015) DOI: 10.1021/ct501050s 🔷

[50] P. Verma, K. D. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc), J. Am. Chem. Soc. 137 5770-5781 (2015) DOI: 10.1021/jacs.5b00382

[49] S. O. Odoh, C. J. Cramer, and L. Gagliardi, Quantum-Chemical Characterization of the Properties and Reactivities of Metal Organic Frameworks, Chem. Rev. 115 6051-6111 (2015) DOI: 10.1021/cr500551h 🔴 🔷 ▲ ▢

[48] O. Karagiaridi, N. A. Vermeulen, R. C. Klet, T. C. Wang, P. Z. Moghadam, S. S. Al-Juaid, J. Stoddart, J. T. Hupp, and O. K. Farha, Functionalized Defects through Solvent-Assisted Linker Exchange: Synthesis, Characterization, and Partial Postsynthesis Elaboration of a Metal−Organic Framework Containing Free Carboxylic Acid Moieties, Inorg. Chem. 54 1785-1790 (2015) DOI: 10.1021/ic502697y

[47] X. Zhang, V. Vieru, X. Feng, J, Liu, Z. Zhang, B. Na, W. Shi, B. Wang, A. K. Powell, L. F. Chibotaru, S. Gao, P. Cheng, and J. R. Long, Influence of Guest Exchange on the Magnetization Dynamics of Dilanthanide Single-Molecule-Magnet Nodes within a Metal–Organic Framework, Angew. Chem. Int. Ed, 54, 9861-9865 (2015) DOI: 10.1002/anie.201503636 🔷

[46] Y. Bao, R. L. Martin, M. Haranczyk, and M. W. Deem, In Silico Prediction of MOFs with High Deliverable Capacity or Internal Surface Area, Phys. Chem. Chem. Phys. 17 11962-11973 (2015) DOI: 10.1039/C5CP00002E 🔷

[45] J. E. Mondloch, M. J. Katz, W. C. Isley III, P. Ghosh, P. Liao, W. Bury, M. Hall, J. B. DeCoste, G. Peterson, R. Q. Snurr, C. J. Cramer, J. T. Hupp, and O. K. Farha, Destruction of Chemical Warfare Agents Using Metal–Organic Frameworks, Nat. Mater. 14 512-516 (2015) DOI:10.1038/nmat4238

[44] T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordano, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, T. Pascal, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks, Nature 519 303-308 (2015) DOI:10.1038/nature14327 🔷

[43] C. Simon, J. Kim, D. A. Gomez-Gualdron, J. S. Camp, Y. G. Chung, R. Martin, R. Mercado, M. W. Deem, D. Gunter, M. Haranczyk, D. S. Sholl, R. Q. Snurr, and B. Smit, The Materials Genome in Action: Identifying the Performance Limits for Methane Storage, Energ. Environ. Sci. 8, 1190-1199 (2015) DOI: 10.1039/C4EE03515A 🔴

[42] P. Bai, M.-Y. Jeon, L. Ren, C. Knight, M. W. Deem, M. Tsapatsis, and J. I. Siepmann, Discovery of Optimal Zeolites for Challenging Separations and Chemical Transformations Using Predictive Materials Modeling, Nat. Commun. 6 5912 (2015) DOI: 10.1038/ncomms6912 🔷

[41] Y. Bao, R. L. Martin, C. M. Simon, M. Haranczyk, B. Smit, and M. W. Deem, In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks, J. Phys. Chem. C 119 186-195 (2015) DOI: 10.1021/jp5123486 🔴

[40] O. Karagiaridi, W. Bury, A. A. Sarjeant, J. T. Hupp, and O. K. Farha, Synthesis and Characterization of Functionalized Metal-organic Frameworks, J. Visualized Exp. 91, e52094-e52094 (2014) DOI: 10.3791/52094

[39] I. Matito-Martos, A. Martin-Calvo, J. J. Gutiérrez-Sevillano, M. Haranczyk, M. Doblare, J. B. Parra, C. O. Ania, and S. Calero, Zeolite Screening for the Separation of Gas Mixtures Containing SO2, CO2 and CO, Phys. Chem. Chem. Phys. 16 19884-19893 (2014) DOI: 10.1039/C4CP00109E 🔷

[38] S. Odoh, M. W. Deem, and L. Gagliardi, Preferential Location of Germanium in the UTL and IPC-2a Zeolites, J. Phys. Chem. C 118 26939-26946 (2014) DOI: 10.1021/jp510495w

[37] M. H. Beyzavi, R. C. Klet, S. Tussupbayev, J. Borycz, N. A. Vermeulen, C. J. Cramer, J. F. Stoddart, J. T. Hupp, and O. K. Farha, A Hafnium-Based Metal Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation, J. Am. Chem. Soc. 136 15861-15864 (2014) DOI: 10.1021/ja508626n

[36] Y. G. Chung, J. Camp, M. Haranczyk, B. J. Sikora, W. Bury, V. Krungleviciute, T. Yilidrim, O. K. Farha, D. S. Sholl, and 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) DOI: 10.1021/cm502594j 🔴

[35] N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer, Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000, J. Phys. Chem. Lett. 5 3716–3723 (2014) DOI: 10.1021/jz501899j

[34] R. L. Martin, C. M. Simon, B. Medasani, D. K. Britt, B. Smit, and M. Haranczyk, In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species, J. Phys. Chem. C 118 23790-23802 (2014) DOI: 10.1021/jp507152j

[33] O. Karagiaridi, W. Bury, D. Fairen-Jimenez, C. E. Wilmer, A. A. Sargent, J. T. Hupp, and O. K. Farha, Enhanced Gas Sorption Properties and Unique Behavior toward Liquid Water in a Pillared-Paddlewheel Metal-Organic Framework Transmetalated with Ni(II), Inorg. Chem. 53 10432-10436 (2014) DOI: 10.1021/ic501467w 🔷

[32] W. L. Queen, M. R. Hudson, E. D. Bloch, J. A. Mason, M. Gonzalez, J. Lee, D. Gygi, J. D. Howe, K. Lee, T. A. Darwish, M. James, V. K. Peterson, S. J. Teat, B. Smit, J. B. Neaton, J. R. Long, and C. M. Brown, Comprehensive Study of Carbon Dioxide Adsorption in the Metal-Organic Frameworks, M2(dobdc) (M=Mg, Mn, Fe, Co, Ni, Cu, and Zn), Chem. Sci. 5 4569-4581 (2014) DOI: 10.1039/C4SC02064B 🔷

[31] B. Wang and D. G. Truhlar, Screened Electrostatic Interactions in Molecular Mechanics, J. Chem. Theory Comput. 10 4480-4487 (2014) DOI: 10.1021/ct5005142

[30] X. Yang and A. E. Clark, Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks, Inorg. Chem. 53 8930-8940 (2014) DOI: 10.1021/ic5006659

[29] C. Wang, P. Bai, J. I. Siepmann, and A. E. Clark, Deconstructing Hydrogen Bond Networks of Solvents Confined in Nanoporous Materials: Implications for Alcohol-Water Separation, J. Phys. Chem. C 118 19723-19732 (2014) DOI: 10.1021/jp502867v 🔷

[28] J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr6-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse, Chem. Commun. 50 8944-8946 (2014) DOI: 10.1039/C4CC02401J

[27] S. Luo, C. J. Dibble, M. A. Duncan, and D. G. Truhlar, Ligand-Mediated Ring ⇒ Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6, J. Phys. Chem. Lett. 5 2528-2532 (2014) DOI: 10.1021/jz501167s

[26] P. Bai, D. H. Olson, M. Tsapatsis, and J. I. Siepmann, Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets, ChemPhysChem 15 2225-2229 (2014) DOI: 10.1002/cphc.201402189 🔷

[25] E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc. 136 10752-10761 (2014) DOI: 10.1021/ja505318p 🔷

[24] D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites, Nat. Chem. 6 590-595 (2014) DOI: 10.1038/nchem.1956

[23] J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C 118 12230-12240 (2014) DOI: 10.1021/jp500313j 🔷 ▢

[22] K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schroeder, T. Thonhauser, and P. Hyldgaard, Van der Waals Density Functionals Built upon the Electron-Gas Tradition: Facing the Challenge of Competing Interactions, J. Chem. Phys. 140 18A539 (2014) DOI: 10.1063/1.4871731 🔷

[21] J. Thirman and M. Head-Gordon, Electrostatic Dominations of the Effect of Electron Correlation in Intermolecular Interactions, J. Phys. Chem. Lett. 5 1380-1385 (2014) DOI: 10.1021/jz500165u 🔷

[20] L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks, J. Chem. Theory Comput. 10 1477-1488 (2014) DOI: 10.1021/ct500094w 🔷 ▢

[19] P. Bai, J. Ghosh, D. Sung, J. I. Kohen, J. I. Siepmann, and R. Q. Snurr, A Computational Study of the Adsorption of n-Perfluorohexane in Zeolite BCR-704, Fluid Phase Equilib. 366 146-151 (2014). DOI: 10.1016/j.fluid.2013.07.018 🔷

[18] H. Furukawa, F. Gándara, Y.-B. Zhang, J. Jiang, W. L. Queen, M. R. Hudson, and O. M. Yaghi, Water Adsorption in Porous Metal-Organic Frameworks and Related Materials, J. Am. Chem. Soc. 136 4369-4381 (2014) DOI: 10.1021/ja500330a 🔷

[17] J. Witte, J. B. Neaton, and M. Head-Gordon, Assessing Electronic Structure Approaches for Gas-Ligand Interactions in Metal-Organic Frameworks: The CO2-Benzene Complex, J. Chem. Phys. 140 104707 (2014) DOI: 10.1063/1.4867698 🔷

[16] R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites, J. Phys. Chem. Lett. 5 861-865 (2014) DOI:10.1021/jz500202x 🔷

[15] A. Ozkanlar, M. Kelley, and A. E. Clark, Water Organization and Dynamics on Mineral Surfaces Interrogated by Theoretical Analysis of Intermolecular Chemical Networks, Minerals 4 118-129 (2014) DOI: 10.3390/min4010118

[14] C. M. Simon, J. Kim, L.-C. Lin, R. L. Martin, M. Haranczyk, and B. Smit, Optimizing Nanoporous Materials for Gas Storage, Phys. Chem. Chem. Phys. 16 5499-5513 (2014) DOI: 10.1039/C3CP55039G 🔴

[13] L. Sarkisov, R. L. Martin, M. Haranczyk, and B. Smit, On the Flexibility of Metal–Organic Frameworks, J. Am. Chem. Soc. 136 2228-2231 (2014) DOI: 10.1021/ja411673b 🔴

[12] J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit, Efficient Determination of Accurate Force Fields for Porous Materials Using Ab Initio Total Energy Calculations, J. Phys. Chem. C 118 2693-2701 (2014) DOI: 10.1021/jp412368m 🔴 🔷 ▢

[11] K. Lee, W. Isley III, A. Dzubak, P. Verma, S. Stoneburner, L.-C. Lin, J. Howe, E. Bloch, D. Reed, M. Hudson, C. Brown, J. Long, J. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4, J. Am. Chem. Soc. 136 698-704 (2014) DOI: 10.1021/ja4102979 🔷

[10]. M. Haranczyk, L.-C. Lin, K. Lee, R. L. Martin, J. B. Neaton, and B. Smit, Methane Storage Capabilities of Diamond Analogues, Phys. Chem. Chem. Phys. 15 20937-20942 (2013) DOI: 10.1039/C3CP53814A 🔴

[9] R. Maurice, C. de Graaf, and N. Guihéry, Theoretical Determination of Spin Hamiltonians with Isotropic and Anisotropic Magnetic Interactions in Transition Metal and Lanthanide Complexes, Phys. Chem. Chem. Phys. 15 18784-18804 (2013) DOI: 10.1039/C3CP52521J

[8] R. L. Martin, M. N. Shahrak, J. A. Swisher, J. P. Sculley, H.-C. Zhou, B. Smit, and M. Haranczyk, Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks, J. Phys. Chem. C 117 20037-20042 (2013) DOI: 10.1021/jp406918d 🔷

[7] W. Zhang, D. G. Truhlar, and M. Tang, Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds, J. Chem. Theory Comput. 9 3965-3977 (2013) DOI: 10.1021/ct400418u

[6] P. Bai, J. I. Siepmann, and M. W. Deem, Adsorption of Glucose into Zeolite Beta from Aqueous Solution, AIChE J. 59 3523-3529 (2013) DOI: 10.1002/aic.14104 🔷

[5] R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi, Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal−Organic Framework Fe2(dobdc), Inorg. Chem. 52 9379-9389 (2013) DOI: 10.1021/ic400953e 🔷

[4] P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu, Dinitrogen Activation at Iron and Cobalt Metallalumatranes, Eur. J. Inorg. Chem. 3898-3906 (2013) DOI: 10.1002/ejic.201300272

[3] P. Verma, X. Xu, and D. G. Truhlar, Adsorption on Fe-MOF-74 for C1‒C3 Hydrocarbon Separation, J. Phys. Chem. C 117 12648-12660 (2013).DOI: 10.1021/jp402884h 🔷

[2] R. L. Martin, L.-C. Lin, K. Jariwala, B. Smit, and M. Haranczyk, Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules, J. Phys. Chem. C 117 12159-12167 (2013) DOI: 10.1021/jp401920y 🔴 🔷

[1] N. Planas, A. Dzubak, R. Poloni, L. Lin, A. McManus, T. McDonald, J. Neaton, J. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework, J. Am. Chem. Soc. 135 7402-7405 (2013) DOI: 10.1021/ja4004766 🔷