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NANOPOROUS MATERIALS GENOME CENTER
Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials:
Synergy of Electronic Structure Theory, Molecular Simulation, Machine Learning, and Experiment


Features


Cover Art
Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation


J. Phys. Chem. C 121 (19), 10463-10469 (2017)

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


Angew. Chem. Int. Ed. 2016 8, 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)

  Archived Features

Publications

🔴 Storage | 🔷 Separation | ▲ Catalysis | ❎ Tunable Electronic Properties | ▢ Methods Development | ⚛ Software | 🏵 Database | ☆ Machine Learning


Phase 2


[15] M. R. Momeni and C. J. Cramer, "Structural Characterization of Pristine and Defective [Zr123-O)83-OH)82-OH)6]18+ Double-Node Metal-Organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin", Chem. Mater. 30 (13), 4432-4439 (2018) DOI: 10.1021/acs.chemmater.8b01913

[14] M. R. Momeni and C. J. Cramer, "Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-based Metal-organic Frameworks", ACS Appl. Meter. Interfaces 10 (22), 18435-18439 (2018) DOI: 10.1021/acsami.8b03544

[13] S. Goswami, D. Ray, K.-I. Kung, S. Garibay, T. Islamoglu, A. Atilgan, Y. Cui, C. Cramer, O. K. Farha, J. T. Hupp, "A porous, electrically conductive hexa-zirconium(IV) metal-organic framework", Chem. Sci. 9 (19), 4477-4482 (2018) DOI: 10.1039/C8SC00961A

[12] D. Tang, Y. Wu, R. J. Verploegh, and D. S. Sholl, "Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules", ChemSusChem 11 (9), 1567-1575 (2018) DOI: 10.1002/cssc.201702289

[11] S. Hwang, A. Gopalan, M. Hovestadt, F. Piepenbreier, C. Chmelik, M. Hartmann, R. Q. Snurr, and J. Kärger, "Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal- Organic Frameworks", Molecules 23 (3), 668 (2018) DOI: 10.3390/molecules23030668 🔷 ☆

[10] D. V. Chulhai and J. D. Goodpaster, "Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems", J. Chem. Theory Comp. 14 (4), 1928-1942 (2018) DOI: 10.1021/acs.jctc.7b01154

[9] H. Q. Phma, V. Bernales, and L. Gagliardi, "Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?", J. Chem. Theory Comp. 14 (4), 1960-1968 (2018) DOI: 10.1021/acs.jctc.7b01248

[8] 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, and M. R. Wasielewski, "Tunable Crystallinity and Charge Transfer in Two-Dimensional G-Quadruplex Organic Frameworks", Angew. Chem. Intl. Ed. 57 (15), 3985-3989 (2018) DOI: 10.1002/anie.201800230

[7] P. Verma, Z. Varga, and D. G. Truhlar, "Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2 , FeF2···ethane, and FeF2···ethylene", J. Phys. Chem. A 122 (9), 2563-2579 (2018) DOI: 10.1021/acs.jpca.7b12652 ▲ ☆

[6] M. E. Ziebel, L. E. Darago, and J. R. Long, "Control of Electronic Structure and Conductivity in Two-Dimensional Metal–Semiquinoid Frameworks of Titanium, Vanadium, and Chromium", J. Am. Chem. Soc. 140 (8), 3040–3051 (2018) DOI: 10.1021/jacs.7b13510

[5] T. Islamoglu, M. A. Ortuño, E. Proussaloglou, A. J. Howarth, N. A. Vermeulen, A. Atilgan, C. J. Cramer, and O. K. Farha, "Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant", Angew. Chem. Int. Ed. 57 (7), 1949-1953 (2018) DOI: 10.1002/anie.201712645 ▲ ▢

[4] E. O. Fetisov, M. S. Shah, C. Knight, M. Tsapatsis, and J. I. Siepmann, "Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites", ChemPhysChem 19 (4), 512-518 (2018) DOI: 10.1002/cphc.201700993 🔷 ▢

[3] N. Mittal, P. Bai, J. I. Siepmann, Daoutidis, P., and Tsapatsis, M., "Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis", J Membrane Science 540, 1873-3123 (2017) DOI: 10.1016/j.memsci.2017.06.075 🔷 ☆

[2] C. A. Downes and S. C. Marinescu, "Electrocatalytic Metal-Organic Frameworks for Energy Applications", ChemSusChem 10 (22), 4374-4392 (2017) DOI:10.1002/cssc.201701420

[1] T. Zhou, P. Bai, J. I. Siepmann, and A. E. Clark, "Deconstructing the Confinement Effect Upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites", J. Phys. Chem. C 121 (40), 22015-22024 (2017) DOI: 10.1021/acs.jpcc.7b04991

Phase 1


[116] J. Witte, J. B. Neaton, and M. Head-Gordon, "Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C", J. Chem. Phys. 146 (23), 234105 (2017) DOI: 10.1063/1.4986962 ▢ ☆

[115] D. Banerjee, C. M. Simon, A. M. Plonka, R. K. Motkuri, J. Liu, X. Chen, B. Smit, J. B. Parise, M. Haranczyk, and P. K. Thallapally, "Metal-Organic Framework with Optimally Selective Xenon Adsorption and Separation", Nat. Communs. 7, ncomms11831 (2016) DOI: 10.1038/ncomms11831

[114] Y. G. Chung, P. Bai, M. Haranczyk, K. T. Leperi, P. Li, H. Zhang, T. C. Wang, T. Duerinck, F. You, J. Hupp, O. K. Farha, J. I. Siepmann, and R. Q. Snurr, "Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation", Chem. Mater. 29 (15), 6315-6328 (2017) DOI: 10.1021/acs.chemmater.7b01565

[113] M. S. Shah, M. Tsapatsis, and J. I. Siepmann, "Transferable Potentials for Phase Equilibria. Improved United-Atom Description of Ethane and Ethylene", AIChE J. 63 (11), 5098-5110 (2017) DOI: 10.1002/aic.15816

[112] M. S. Shah, M. Tsapatsis, and J. I. Siepmann, "Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal-Organic Framework Adsorbents and Membranes", Chem. Rev. 117 (14), 9755-9803 (2017) DOI: 10.1021/acs.chemrev.7b00095 🔷

[111] P. Verma and D. G. Truhlar, "Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?", Phys. Chem. Chem. Phys. 19 (20), 12898-12912 (2017) DOI: 10.1039/c7cp01576c

[110] P. Verma, Z. Varga, J. E. M. N. Klein, C. J. Cramer, L. Que, and D. G. Truhlar, "Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes", Phys. Chem. Chem. Phys. 19 (20), 13049-13069 (2017) DOI: 10.1039/c7cp01263b ▲ ☆

[109] J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, "Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?", J. Chem. Theory Comput. 13 (5), 2043-2052 (2017) DOI: 10.1021/acs.jctc.7b00176

[108] R. Tiriolo, N. Rangnekar, H. Zhang, M. Shete, P. Bai, J. Nelson, E. Karapetrova, C. W. Macosko, J. I. Siepmann, E. Lamanna, A. Lavano, and M. Tsapatsis, "Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus", Adv. Funct. Mat. 27 (25), 1700864 (2017) DOI: 10.1002/adfm.201700864

[107] S. J. Stoneburner, V. Livermore, M. E. McGreal, D. C. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi, "Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation", J. Phys. Chem. C. 121 (19), 10463-10469 (2017) DOI: 10.1021/acs.jpcc.7b02685 🔷 ☆

[106] M. I. Gonzalez, J. Oktawiec, and J. R. Long, "Ethylene Oligomerization in Metal–Organic Frameworks Bearing Nickel(II) 2,2′-Bipyridine Complexes", Faraday Discuss 201, (2017) DOI: 10.1039/C7FD00061H

[105] F. Daeyaert and M. W. Deem, "A Pareto Algorithm for Efficient De Novo Design of Multi-Functional Molecules", Molec. Informatics 36 (1-2), 1600044 (2017) DOI: 10.1002/minf.201600044 ▢ ☆

[104] P. Verma, B. Wang, L. E. Fernandez, and D. G. Truhlar, "A Physical Molecular Mechanics Method for Damped Dispersion", J. Phys. Chem. A 121 (14), 2855–2862 (2017) DOI: 10.1063/1.4949536 🔷

[103] J. Witte, J. B. Neaton, and M. Head-Gordon, "Push it to the Limit: Characterizing the Convergence of Common Sequences of Basis Sets for Intermolecular Interactions as Described by Density Functional Theory", J. Chem. Phys. 144 (19), 194306 (2016). DOI: 10.1063/1.4949536

[102] M. Y. Jeon, D. Kim, P. Kumar, P. S. Lee, N. Rangnekar, P. Bai, M. Shete, B. Elyassi, H. S. Lee, K. Narasimharao, S. N. Basahel, S. Al-Thabaiti, W. Xu, H. J. Cho, E. O. Fetisov, R. Thyagarajan, R. F. DeJaco, W. Fan, K. A. Mkhoyan, J. I. Siepmann, and M. Tsapatsis, "Ultra-Selective High-Flux Membranes from Directly Synthesized Zeolite Nanosheets", Nature 543, 690–694 (2017) DOI:10.1038/nature21421 🔷

[101] 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. 159, 18-30 (2016) DOI: org/10.1016/j.ces.2016.02.030i 🔴

[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", Chem. Mater. 29 (6), 2521-2528 (2016) DOI: 10.1021/acs.chemmater.6b04226 🔴 🔷

[99] N. Mardirossian, L. R. Pestana, J. C. Womack, C. K. Skylaris, T. Head-Gordon, and M. Head-Gordon, "Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals", J. Phys. Chem. Lett. 8 (1), 35-40 (2017) DOI: 10.1021/acs.jpclett.6b02527

[98] 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 (2), 1171-1181 (2017) DOI: 10.1021/acs.jpcc.6b10363 🔴

[97] 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 520, 434–449 (2016) DOI: 10.1016/j.memsci.2016.06.041 🔷 ▢ ☆

[96] 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

[95] 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 (43), 14371-14379 (2016) DOI: 10.1021/jacs.6b08417

[94] 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 ▢ ☆

[93] 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 (10), e1600909 (2016) DOI: 10.1126/sciadv.1600909 🔴 🔷 ☆

[92] 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 (40), 10368–10376 (2016) DOI: 10.1021/acs.langmuir.6b02803 🔴 🔷

[91] 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 (33), 18707–18712 (2016) DOI: 10.1021/acs.jpcc.6b07115 ▲ ▢ ☆

[90] 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 (35), 10358-10362 (2016) DOI: 10.1002/anie.201605547 🔷

[89] 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 (7), 578 (2016) DOI:10.3390/ma9070578 🔴

[88] P. Verma and D. G. Truhlar, "Does DFT+U Mimic Hybrid Density Functionals?", Theor Chem Acc 135 (8), 182 (2016) DOI: 10.1007/s00214-016-1927-4 🔷 ▢ ☆

[87] 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 (9), 6263-6272 (2016) DOI:10.1039/c6sc01477a 🔷

[86] 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 (22), 7161-7170 (2016) DOI: 10.1021/jacs.6b03680 🔷

[85] 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 (23), 12819–12830 (2016) DOI: 10.1021/acs.jpcc.6b02235 🔷 ☆

[84] 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 (20), 5938-5942 (2016) DOI: 10.1002/anie.201600612 🔷 ☆

[83] 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 (10), 4924–4934 (2016) DOI: 10.1021/acs.inorgchem.6b00467 ▲ ▢ ☆

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

[81] 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 (18), 9933–9948 (2016) DOI: 10.1021/acs.jpcc.6b03240 🔷

[80] 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 (22), 4133-4141 (2016) DOI: 10.1039/C6CE00064A 🔴 ▢ ☆

[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", J. Phys. Chem. C 120 (2), 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 (3), 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", Comp. Phys. Comm. 200, 364-380 (2016). 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. Soc. 138 (7), 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 (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 (44), 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 11 313–359 (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 (50), 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 (51), 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 (1), 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 (18) 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 (44), 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 (42), 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 (38), 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 (5), 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 (6), 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 (23), 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 (23), 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 (12), 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 (32), 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 (33), 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 (55), 44361-44370 (2015) DOI: 10.1039/c5ra06214d ▲ ▢ ☆

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