Publications

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2012 - 2017

[116] Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

J. Witte, J. B. Neaton, and M. Head-Gordon

J. Chem. Phys. 146, 234105 (2017)

DOI:10.1063/1.4986962

[115] Metal-Organic Framework with Optimally Selective Xenon Adsorption and Separation

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

Nat. Communs. 7, ncomms11831 (2016)

DOI:10.1038/ncomms11831

[114] Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Y. G. Chung, P. Bai, M. Haranczyk, K. T. Leperi, P. Li, H. Zhang, T. C. Wang, T. Duerinck, F. You, J. T. Hupp, O. K. Farha, J. I. Siepmann, and R. Q. Snurr

Chem. Mater. 29, 6315-6328 (2017)

DOI:10.1021/acs.chemmater.7b01565

[113] Transferable Potentials for Phase Equilibria. Improved United-Atom Description of Ethane and Ethylene

M. S. Shah, M. Tsapatsis, and J. I. Siepmann

AIChE J. 63, 5098-5110 (2017)

DOI:10.1002/aic.15816

[112] Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal-Organic Framework Adsorbents and Membranes

M. S. Shah, M. Tsapatsis, and J. I. Siepmann

Chem. Rev. 117, 9755-9803 (2017)

DOI:10.1021/acs.chemrev.7b00095

[111] Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

P. Verma and D. G. Truhlar

Phys. Chem. Chem. Phys. 19, 12898-12912 (2017)

DOI:10.1039/c7cp01576c

[110] Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

P. Verma, Z. Varga, J. E. M. N. Klein, C. J. Cramer, L. Que, and D. G. Truhlar

Phys. Chem. Chem. Phys. 19, 13049-13069 (2017)

DOI:10.1039/c7cp01263b

[109] Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon

J. Chem. Theory Comput. 13, 2043-2052 (2017)

DOI:10.1021/acs.jctc.7b00176

[108] Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

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

Adv. Funct. Mater. 27, 1700864 (2017)

DOI:10.1002/adfm.201700864

[107] Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

S. J. Stoneburner, V. Livermore, M. E. McGreal, D. C. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi

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

DOI:10.1021/acs.jpcc.7b02685

[106] Ethylene Oligomerization in Metal–Organic Frameworks Bearing Nickel(II) 2,2′-Bipyridine Complexes

M. I. Gonzalez, J. Oktawiec, and J. R. Long

Faraday Discuss 201, 351-367 (2017)

DOI:10.1039/C7FD00061H

[105] A Pareto Algorithm for Efficient De Novo Design of Multi-Functional Molecules

F. Daeyaert and M. W. Deem

Molec. Informatics 36, 1600044 (2017)

DOI:10.1002/minf.201600044

[104] A Physical Molecular Mechanics Method for Damped Dispersion

P. Verma, B. Wang, L. E. Fernandez, and D. G. Truhlar

J. Phys. Chem. A 121, 2855-2862 (2017)

DOI:10.1063/1.4949536

[103] Push it to the Limit: Characterizing the Convergence of Common Sequences of Basis Sets for Intermolecular Interactions as Described by Density Functional Theory

J. Witte, J. B. Neaton, and M. Head-Gordon

J. Chem. Phys. 144, 194306 (2016)

DOI:10.1063/1.4949536

[102] Ultra-Selective High-Flux Membranes from Directly Synthesized Zeolite Nanosheets

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

Nature 543, 690-694 (2017)

DOI:10.1038/nature21421

[101] Impact of the Strength and Spatial Distribution of Adsorption Sites on Methane Deliverable Capacity in Nanoporous Materials

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

Chem. Eng. Sci. 159, 18-30 (2016)

DOI:10.1016/j.ces.2016.02.030i

[100] Large-scale refinement of metal organic framework structures using DFT

D. Nazarian, J. S. Camp, Y. G. Chung, R. Q. Snurr, and D. S. Sholl

Chem. Mater. 29, 2521-2528 (2016)

DOI:10.1021/acs.chemmater.6b04226

[99] Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals

N. Mardirossian, L. R. Pestana, J. C. Womack, C. K. Skylaris, T. Head-Gordon, and M. Head-Gordon

J. Phys. Chem. Lett. 8, 35-40 (2017)

DOI:10.1021/acs.jpclett.6b02527

[98] Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

M. Witman, S. Ling, A. Gladysiak, K.C. Stylianou, B. Smit, B. Slater, and M. Haranczyk

Journal of Physical Chemistry C 121, 1171-1181 (2017)

DOI:10.1021/acs.jpcc.6b10363

[97] 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

N. Mittal, P. Bai, A. Kelloway, J. I. Siepmann, P. Daoutidis, and M. Tsapatsis

J. Membr. Sci. 520, 434-449 (2016)

DOI:10.1016/j.memsci.2016.06.041

[96] Towards Accurate Porosity Descriptors based on Guest-Host Interactions

D. Paik, M. Haranczyk, and J. Kim

J. Mol. Graphics Modell. 66, 91-98 (2016)

DOI:10.1016/j.jmgm.2016.03.007

[95] Pore Environment Effects on Catalytic Cyclohexane Oxidation in Expanded Fe2(dobdc) Analogues

D. J. Xiao, J. Oktawiec, P. J. Milner, J. R. Long

J. Am. Chem. Soc. 138, 14371-14379 (2016)

DOI:10.1021/jacs.6b08417

[94] MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization

T. Chen, X. Lei, H. Demir, C.J. Cramer, L. Gagliardi, and S. J. Guy

Proceedings of the 9th International Conference on Motion in Games null, 39-48 (2016)

DOI:10.1145/2994258.2994267

[93] In Silico Discovery of Metal-Organic Frameworks for Precombustion CO2Capture Using a Genetic Algorithm

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

Science Advances 2, e1600909 (2016)

DOI:10.1126/sciadv.1600909

[92] High-Throughput Screening of Metal−Organic Frameworks for CO2 Capture in the Presence of Water

S. Li, Y. G. Chung, and R. Q. Snurr

Langmuir 32, 10368-10376 (2016)

DOI:10.1021/acs.langmuir.6b02803

[91] Accelerated Computational Analysis of Metal−Organic Frameworks for Oxidation Catalysis

K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi

J. Phys. Chem. C. 120, 18707-18712 (2016)

DOI:10.1021/acs.jpcc.6b07115

[90] Design and Synthesis of a Water-Stable Anionic Uranium-Based Metal–Organic Framework (MOF) with Ultra Large Pores

P. Li, N. A. Vermeulen, X. Gong, C. D. Malliakas, J. F. Stoddart, J. T. Hupp, and O. K. Farha

Angew. Chem. Int. Ed. 55, 10358-10362 (2016)

DOI:10.1002/anie.201605547

[89] H2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

J. Wu, M. Kucukkal, and A. E. Clark

Materials 9, 578 (2016)

DOI:10.3390/ma9070578

[88] Does DFT+U Mimic Hybrid Density Functionals?

P. Verma and D. G. Truhlar

Theor. Chem. Acc. 135, 182 (2016)

DOI:10.1007/s00214-016-1927-4

[87] In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis

M. Witman, S. Ling, S. Anderson, L. Tong, K.C. Stylianou, B. Slater, B. Smit, and M. Haranczyk

Chem. Sci. 7, 6263-6272 (2016)

DOI:10.1039/c6sc01477a

[86] Selective, Tunable O2 Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks

D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long

J. Am. Chem. Soc. 138, 7161-7170 (2016)

DOI:10.1021/jacs.6b03680

[85] CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi

J. Phys. Chem. C. 120, 12819-12830 (2016)

DOI:10.1021/acs.jpcc.6b02235

[84] Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

M. S. Shah, M. Tsapatsis, and J. I. Siepmann

Angew. Chem. Int. Ed. 55, 5938-5942 (2016)

DOI:10.1002/anie.201600612

[83] Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi

Inorg. Chem. 55, 4924-4934 (2016)

DOI:10.1021/acs.inorgchem.6b00467

[82] History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective

N. E. R. Zimmermann and M. Haranczyk

Cryst. Growth Des. 16, 3043-3048 (2016)

DOI:10.1021/acs.cgd.6b00272

[81] Adsorbate-Induced Changes in Magnetic Interactions in Fe2(dobdc) with Adsorbed Hydrocarbon Molecules

P. Verma, R. Maurice, and D. G. Truhlar

J. Phys. Chem. C. 120, 9933-9948 (2016)

DOI:10.1021/acs.jpcc.6b03240

[80] Computational Identification of Organic Porous Molecular Crystals

J. D. Evans, D. M. Huang, C. J. Sumby, M. Haranczyk, A. W. Thornton, and C. J. Doonan

Cryst. Eng. Comm. 18, 4133-4141 (2016)

DOI:10.1039/C6CE00064A

[79] Transition State Theory Methods to Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage

J. S. Camp and D. S. Sholl

J. Phys. Chem. C 120, 1110-1120 (2016)

DOI:10.1021/acs.jpcc.5b11111

[78] A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks

D. Nazarian, J. S. Camp, and D. S. Sholl

Chem. Mater. 28, 785-793 (2016)

DOI:10.1021/acs.chemmater.5b03836

[77] pyIAST: Ideal Adsorbed Solution Theory (IAST) Python Package

C. M. Simon, B. Smit, and M. Haranczyk

Comp. Phys. Comm. 200, 364-380 (2016)

DOI:10.1016/j.cpc.2015.11.016

[76] CD-MOF: A Versatile Separation Medium

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

J. Am. Chem. Soc. 138, 2292−2301 (2016)

DOI:10.1021/jacs.5b12860

[75] Evaluation of Bronsted Acidity and Proton Topology in Zr- and Hf-Based Metal-Organic Frameworks Using Potentiometric Acid-Base Titration

R. Klet, Y. Liu, T. C. Want, J. T. Hupp, and O. K. Farha

J. Mater. Chem. A 4, 1479-1485 (2016)

DOI:10.1039/c5ta07687k

[74] Benchmarking Density Functional Theory Predictions of Framework Structures and Properties in a Chemically Diverse Test Set of Metal–Organic Frameworks

D. Nazarian, P. Ganesh, and D. S. Sholl

J. Mater. Chem. A 3, 22432-22440 (2015)

DOI:10.1039/C5TA03864B

[73] Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions

A. E. Clark

Annual Reports in Computational Chemistry 11, 313-359 (2015)

DOI:10.1016/bs.arcc.2015.09.003

[72] Electronic Conductivity, Ferrimagnetic Ordering, and Reductive Insertion Mediated by Organic Mixed-Valence in a Ferric Semiquinoid Metal−Organic Framework

L. E. Darago, M. L. Aubrey, C. J. Yu, M. I. Gonzalez, and J. R. Long

J. Am. Chem. Soc. 137, 15703-15711 (2015)

DOI:10.1021/jacs.5b10385

[71] Identifying the Interactions that Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)

P. Verma, R. Maurice, and D. G. Truhlar

J. Phys. Chem. C 119, 28499-28511 (2015)

DOI:10.1021/acs.jpcc.5b10382

[70] Comparing Gas Separation Performance Between All Known Zeolites and Their Zeolitic Imidazolate Framework Counterparts

P. Gómez-Álvarez, S. Hamad, M. Haranczyk, A. R. Ruiz-Salvadora, and S. Calero

Dalton Trans 45, 216-225 (2015)

DOI:10.1039/C5DT04012D

[69] Computer-Aided Search for Materials to Store Natural Gas for Vehicles

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

Frontiers for Young Minds 3, null (2015)

DOI:10.3389/frym.2015.00011

[68] Carbon Dioxide is Tightly Bound in the [Co(Pyridine)(CO2)]− Anionic Complex

J. D. Graham, A. M. Buytendyk, X. Zhang, S. K. Kim, and K. H. Bowen

J. Chem. Phys. 143, 184315 (2015)

DOI:10.1063/1.4935573

[67] Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites

M. S. Shah, M. Tsapatsis, and J. I. Siepmann

Langmuir 31, 12268-12278 (2015)

DOI:10.1021/acs.langmuir.5b03015

[66] A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst

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

J. Am. Chem. Soc. 137, 13624-13631 (2015)

DOI:10.1021/jacs.5b03440

[65] Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

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

Adv. Mater 27, 5785-5796 (2015)

DOI:10.1002/adma.201500966

[64] 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?

X. Xu, W. J. Zhang, M. S. Tang, and D. G. Truhlar

J. Chem. Theory Comput. 11, 2036-2052 (2015)

DOI:10.1021/acs.jctc.5b00081

[63] Van der Waals Forces in Density Functional Theory: A Review of the vdW-DF Method

K. Berland, V. R. Cooper, K. Lee, E. Schroder, T. Thonhauser, P. Hyldgaard, and B. I. Lundqvist

Rep. Prog. Phys 78, 066501 (2015)

DOI:10.1088/0034-4885/78/6/066501

[62] Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

M. S. Shah, M. Tsapatsis, and J. I. Siepmann

J. Phys. Chem. B 119, 7041-7052 (2015)

DOI:10.1021/acs.jpcb.5b02536

[61] CO2 binding in the (Quinoline-CO2)- Anionic Complex

J. D. Graham, A. M. Buytendyk, Y. Wang, S. K. Kim, and K. H. Bowen

J. Chem. Phys. 142, 234307 (2015)

DOI:10.1063/1.4922652

[60] What Are the Best Materials to Separate a Xenon/Krypton Mixture?

C. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk

Chem. Mater. 27, 4459-4475 (2015)

DOI:10.1021/acs.chemmater.5b01475

[59] Parent Anions of Iron, Manganese, and Nickel Tetraphenyl Porphyrins: Photoelectron Spectroscopy and Computations

A. M. Buytendyk, J. D. Graham, J. Gould, and K. H. Bowen

J. Phys. Chem. A 119, 8643-8646 (2015)

DOI:10.1021/acs.jpca.5605175

[58] Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2

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

J. Am. Chem. Soc. 137, 10816-10825 (2015)

DOI:10.1021/jacs.5b06657

[57] Towards Computational Design of Zeolite Catalysts for CO2 Reduction

A. W. Thornton, D. A. Winkler, M. S. Liu, M. Haranczyk, and D. F. Kennedy

RSC Adv. 5, 44361-44370 (2015)

DOI:10.1039/c5ra06214d

[56] Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks Using Measured and Simulated X-Ray Spectroscopy

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

Phys. Chem. Chem. Phys. 17, 21448-21457 (2015)

DOI:10.1039/c5cp02951a

[55] Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

K. Lee, J. D. Howe, L. C. Lin, B. Smit, and J. B. Neaton

Chem. Mater. 27, 688-678 (2015)

DOI:10.1021/cm502760q

[54] CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

B. Vlaisavljevich, S. Odoh, S. K. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. B. Neaton, L. Gagliardi, and B. Smit

Chem. Sci. 6, 5177-5185 (2015)

DOI:10.1039/c5sc01828e

[53] 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)

E. Haldoupis, J. Borycz, H. Shi, K. D. Vogiatzis, P. Bai, W. L. Queen, L. Gagliardi, and J. I. Siepmann

J. Phys. Chem. C 119, 16058-16071 (2015)

DOI:10.1021/acs.jpcc.5b03700

[52] Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage

J. D. Evans, D. M. Huang, M. R. Hill, C. J. Sumby, D. S. Sholl, A. W. Thornton, and C. J. Doonan

J. Phys. Chem. C 119, 7746-7754 (2015)

DOI:10.1021/jp512944r

[51] Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches

J. Witte, M. Goldey, J. B. Neaton, and M. Head-Gordon

J. Chem. Theory Comput. 11, 1481-1492 (2015)

DOI:10.1021/ct501050s

[50] Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)

P. Verma, K. D. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar

J. Am. Chem. Soc. 137, 5770-5781 (2015)

DOI:10.1021/jacs.5b00382

[49] Quantum-Chemical Characterization of the Properties and Reactivities of Metal Organic Frameworks

S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi

Chem. Rev. 115, 6051-6111 (2015)

DOI:10.1021/cr500551h

[48] Functionalized Defects through Solvent-Assisted Linker Exchange: Synthesis, Characterization, and Partial Postsynthesis Elaboration of a Metal−Organic Framework Containing Free Carboxylic Acid Moieties

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

Inorg. Chem. 54, 1785-1790 (2015)

DOI:10.1021/ic502697y

[47] Influence of Guest Exchange on the Magnetization Dynamics of Dilanthanide Single-Molecule-Magnet Nodes within a Metal–Organic Framework

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

Angew. Chem. Int. Ed. 54, 9861-9865 (2015)

DOI:10.1002/anie.201503636

[46] In Silico Prediction of MOFs with High Deliverable Capacity or Internal Surface Area

Y. Bao, R. L. Martin, M. Haranczyk, and M. W. Deem

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

DOI:10.1039/C5CP00002E

[45] Destruction of Chemical Warfare Agents Using Metal–Organic Frameworks

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

Nat. Mater. 15, 512-516 (2015)

DOI:10.1038/nmat4238

[44] Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks

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

Nature 519, 303-308 (2015)

DOI:10.1038/nature14327

[43] The Materials Genome in Action: Identifying the Performance Limits for Methane Storage

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

Energ. Environ. Sci. 8, 1190-1199 (2015)

DOI:10.1039/C4EE03515A

[42] Discovery of Optimal Zeolites for Challenging Separations and Chemical Transformations Using Predictive Materials Modeling

P. Bai, M.-Y. Jeon, L. Ren, C. Knight, M. W. Deem, M. Tsapatsis, and J. I. Siepmann

Nat. Commun. 6, 5912 (2015)

DOI:10.1038/ncomms6912

[41] In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks

Y. Bao, R. L. Martin, C. M. Simon, M. Haranczyk, B. Smit, and M. W. Deem

J. Phys. Chem. C 119, 186-195 (2015)

DOI:10.1021/jp5123486

[40] Synthesis and Characterization of Functionalized Metal-organic Frameworks

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J. Visualized Exp. 91, e52094 (2014)

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[39] Zeolite Screening for the Separation of Gas Mixtures Containing SO2, CO2 and CO

I. Matito-Martos, A. Martin-Calvo, J. J. Gutiérrez-Sevillano, M. Haranczyk, M. Doblare, J. B. Parra, C. O. Ania, and S. Calero

Phys. Chem. Chem. Phys. 16, 19884-19893 (2014)

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[38] Preferential Location of Germanium in the UTL and IPC-2a Zeolites

S. Odoh, M. W. Deem, and L. Gagliardi

J. Phys. Chem. C 118, 26939-26946 (2014)

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[37] A Hafnium-Based Metal Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation

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

J. Am. Chem. Soc. 136, 15861-15864 (2014)

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[36] Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals

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

Chem. Mater. 26, 6185-6192 (2014)

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[35] Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000

N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer

J. Phys. Chem. Lett. 5, 3716-3723 (2014)

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[34] In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

R. L. Martin, C. M. Simon, B. Medasani, D. K. Britt, B. Smit, and M. Haranczyk

J. Phys. Chem. C 118, 23790-23802 (2014)

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[33] Enhanced Gas Sorption Properties and Unique Behavior toward Liquid Water in a Pillared-Paddlewheel Metal-Organic Framework Transmetalated with Ni(II)

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Inorg. Chem. 53, 10432-10436 (2014)

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[32] Comprehensive Study of Carbon Dioxide Adsorption in the Metal-Organic Frameworks, M2(dobdc) (M=Mg, Mn, Fe, Co, Ni, Cu, and Zn)

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

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

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[31] Screened Electrostatic Interactions in Molecular Mechanics

B. Wang and D. G. Truhlar

J. Chem. Theory Comput. 10, 4480-4487 (2014)

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[30] Preferential Solvation of Metastable Phases Relevant to Topological Control Within the Synthesis of Metal–Organic Frameworks

X. Yang and A. E. Clark

Inorg. Chem. 53, 8930-8940 (2014)

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[29] Deconstructing Hydrogen Bond Networks of Solvents Confined in Nanoporous Materials: Implications for Alcohol-Water Separation

C. Wang, P. Bai, J. I. Siepmann, and A. E. Clark

J. Phys. Chem. C 118, 19723-19732 (2014)

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[28] Are Zr6-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse

J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha

Chem. Commun. 50, 8944-8946 (2014)

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[27] Ligand-Mediated Ring ⇒ Cube Transformation in a Catalytic Subnanocluster: Co4O4(MeCN)n with n = 1-6

S. Luo, C. J. Dibble, M. A. Duncan, and D. G. Truhlar

J. Phys. Chem. Lett. 5, 2528-2532 (2014)

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[26] Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

P. Bai, D. H. Olson, M. Tsapatsis, and J. I. Siepmann

ChemPhysChem 15, 2225-2229 (2014)

DOI:10.1002/cphc.201402189

[25] Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations

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

J. Am. Chem. Soc. 136, 10752-10761 (2014)

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[24] Oxidation of Ethane to Ethanol by N2O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites

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

Nat. Chem. 6, 590-595 (2014)

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[23] CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi

J. Phys. Chem. C 118, 12230-12240 (2014)

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[22] Van der Waals Density Functionals Built upon the Electron-Gas Tradition: Facing the Challenge of Competing Interactions

K. Berland, C. A. Arter, V. R. Cooper, K. Lee, B. I. Lundqvist, E. Schroeder, T. Thonhauser, and P. Hyldgaard

J. Chem. Phys. 140, 18A539 (2014)

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[21] Electrostatic Dominations of the Effect of Electron Correlation in Intermolecular Interactions

J. Thirman and M. Head-Gordon

J. Phys. Chem. Lett. 5, 1380-1385 (2014)

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[20] Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit

J. Chem. Theory Comput. 10, 1477-1488 (2014)

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[19] A Computational Study of the Adsorption of n-Perfluorohexane in Zeolite BCR-704

P. Bai, P. Ghosh, J. Sung, D. Kohen, J. I. Siepmann, and R. Q. Snurr

Fluid Phase Equilib. 366, 146-151 (2014)

DOI:10.1016/j.fluid.2013.07.018

[18] Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

H. Furukawa, F. Gándara, Y.-B. Zhang, J. Jiang, W. L. Queen, M. R. Hudson, and O. M. Yaghi

J. Am. Chem. Soc. 136, 4369-4381 (2014)

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[17] Assessing Electronic Structure Approaches for Gas-Ligand Interactions in Metal-Organic Frameworks: The CO2-Benzene Complex

J. Witte, J. B. Neaton, and M. Head-Gordon

J. Chem. Phys. 140, 104707 (2014)

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[16] Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites

R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton

J. Phys. Chem. Lett. 5, 861-865 (2014)

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[15] Water Organization and Dynamics on Mineral Surfaces Interrogated by Theoretical Analysis of Intermolecular Chemical Networks

A. Ozkanlar, M. Kelley, and A. E. Clark

Minerals 4, 118-129 (2014)

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[14] Optimizing Nanoporous Materials for Gas Storage

C. M. Simon, J. Kim, L.-C. Lin, R. L. Martin, M. Haranczyk, and B. Smit

Phys. Chem. Chem. Phys. 16, 5499-5513 (2014)

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[13] On the Flexibility of Metal–Organic Frameworks

L. Sarkisov, R. L. Martin, M. Haranczyk, and B. Smit

J. Am. Chem. Soc. 136, 2228-2231 (2014)

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[12] Efficient Determination of Accurate Force Fields for Porous Materials Using Ab Initio Total Energy Calculations

J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit

J. Phys. Chem. C 118, 2693-2701 (2014)

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[11] Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4

K. Lee, W. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi

J. Am. Chem. Soc. 136, 698-704 (2014)

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[10] Methane Storage Capabilities of Diamond Analogues

M. Haranczyk, L.-C. Lin, K. Lee, R. L. Martin, J. B. Neaton, and B. Smit

Phys. Chem. Chem. Phys. 15, 20937-20942 (2013)

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[9] Theoretical Determination of Spin Hamiltonians with Isotropic and Anisotropic Magnetic Interactions in Transition Metal and Lanthanide Complexes

R. Maurice, C. de Graaf, and N. Guihéry

Phys. Chem. Chem. Phys. 15, 18784-18804 (2013)

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[8] Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

R. L. Martin, M. N. Shahrak, J. A. Swisher, J. P. Sculley, H.-C. Zhou, B. Smit, and M. Haranczyk

J. Phys. Chem. C 117, 20037-20042 (2013)

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[7] Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

W. Zhang, D. G. Truhlar, and M. Tang

J. Chem. Theory Comput. 9, 3965-3977 (2013)

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[6] Adsorption of Glucose into Zeolite Beta from Aqueous Solution

P. Bai, J. I. Siepmann, and M. W. Deem

AIChE J. 59, 3523-3529 (2013)

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[5] Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal−Organic Framework Fe2(dobdc)

R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi

Inorg. Chem. 52, 9379-9389 (2013)

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[4] Dinitrogen Activation at Iron and Cobalt Metallalumatranes

P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, and C. C. Lu

Eur. J. Inorg. Chem. 22-23, 3898-3906 (2013)

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[3] Adsorption on Fe-MOF-74 for C1‒C3 Hydrocarbon Separation

P. Verma, X. Xu, and D. G. Truhlar

J. Phys. Chem. C 117, 12648-12660 (2013)

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[2] Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

R. L. Martin, L.-C. Lin, K. Jariwala, B. Smit, and M. Haranczyk

J. Phys. Chem. C 117, 12159-12167 (2013)

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[1] The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

N. Planas, A. L. Dzubak, R. Poloni, L. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi

J. Am. Chem. Soc. 135, 7402-7405 (2013)

DOI:10.1021/ja4004766