publications

2022

241. B. Yeh, S. Chheda, S. D. Prinslow, A. S. Hoffman, J. Hong, J. E. Perez-Aguilar, S. R. Bare, C. C. Lu, L. Gagliardi, and A. Bhan , “Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis“ J. Am. Chem. Soc., 2023, 145 (6) 3408–3418. 
     DOI: 10.1021/jacs.2c10551


240. Z. Chen, G. D. Stroscio, J. Liu, Z. Lu, J. T. Hupp, L. Gagliardi, and K. W. Chapman , “Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks“ J. Am. Chem. Soc., 2023, 145 (1), 268–276. 
     DOI: 10.1021/jacs.2c09877


239. L. S. R. Cavalcante, M. A. Dettmann,  T. Sours,  D. Yang,  L. L. Daemen,  B. C. Gates,  A. R. Kulkarni,  and A. J. Moule , “Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy“ Mater. Horiz., 2023, 10, 1187-196.
     DOI: 10.1039/D2MH00914E


238. D. Yang,  S. Chheda, Y. Lyu, Z.  Li, Y.  Xiao, J. I. Siepmann, L. Gagliardi, and B. C. Gates, “Mechanism of Methanol Dehydration Catalyzed by Al₈O₁₂ Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1“ ACS Catal., 2022, 12 (20), 12845–12859.
     DOI: 10.1021/acscatal.2c01746


237. Z. H. Syed, M. R. Mian, R. Patel, H. Xie, Z. Pengmei, Z. Chen, F. A. Son, T. A. Goetjen, A. Chapovetsky, K. M. Fahy, F. Sha, X. Wang, S. Alayoglu, D. M. Kaphan, K. W. Chapman, M. Neurock, L. Gagliardi, M.Delferro, and O. K. Farha, “Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis“ J. Am. Chem. Soc., 2022, 144 (37), 16883–16897.
     DOI: 10.1021/jacs.2c05290


236. L. Qi, Y. Zhang, M. Babucci, C. Chen, P. Lu, J. Li, C. Dun, A. S. Hoffman, J. J. Urban, M. Tsapatsis, S. R. Bare, Y. Han, B. C. Gates, and A. T. Bell, “Dehydrogenation of Propane and n-Butane Catalyzed by Isolated PtZn4 Sites Supported on Self-Pillared Zeolite Pentasil Nanosheets“ACS Catal., 2022, 12 (18), 11177–11189.
     DOI: 10.1021/acscatal.2c01631


235. J. Liu, Y. Yang, T. A. Goetjen, and J T. Hupp, “Carbon-efficient conversion of natural gas and natural-gas condensates to chemical products and intermediate feedstocks via catalytic metal–organic framework (MOF) chemistry,“ Energy Environ. Sci., 2022, 15, 2819-2842 .
     DOI: 10.1039/D2EE01010K


234. X. Wang, K. Ma, T. Goh, M. R. Mian, H. Xie, H. Mao, J. Duan, K. O. Kirlikovali, A. E. B. S. Stone, D. Ray, M. R. Wasielewski, L. Gagliardi, and O. K. Farha, “Photocatalytic Biocidal Coatings Featuring Zr6Ti4-Based Metal–Organic Frameworks,“ J. Am. Chem. Soc., 2022, 144, (27) ,  12192–12201.
     DOI: 10.1021/jacs.2c03060


233. J. Zheng, L. Löbbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, B. Yeh, R. Bermejo-Deval, R.K. Motkuri, M. Balasubramanian, J.L Fulton, O. Y. Gutiérreza, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, “Metal-organic framework supported single-site nickel catalysts for butene dimerization,“ J. Catal., 2022, 413 , 176–183.
     DOI: 10.1016/j.jcat.2022.06.019


232. V. Vennelakanti, A. Nandy, H. J. Kulik, “The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts,“ Topics in Catalysis, 2022, 65, 296–311.
     DOI: 10.1007/s11244-021-01482-5


231. C. Duan, A. Nandy, H. J. Kulik, “Machine Learning for the Discovery, Design, and Engineering of Materials,“ Current Opinion in Chemical Engineering, 2022, 13 (1), 405-429.
     DOI: 10.1146/annurev-chembioeng-092320-120230


230. H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. Bartok, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schütt, J. Westermayr, M. Gastegger, R. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli, “Roadmap on Machine Learning in Electronic Structure,“ Electronic Structure, 2022, 4,023004.
     DOI: 10.1088/2516-1075/ac572f


229. A. Nandy, C. Duan, H. J. Kulik, “Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery,“ Current Opinion in Chemical Engineering, 2022, 36, 100778.
     DOI: 10.1016/j.coche.2021.100778


228. A. Nandy, C. Duan, C. Goffinet, H. J. Kulik, “MOFSimplify, machine learning models with extracted stability data of three thousand metal–organic frameworks,“ Scientific Data, 2022, 9 (1), 1-11.
     DOI: 10.1038/s41597-022-01181-0


227. A. Nandy, C. Duan, C. Goffinet, H. J. Kulik, “New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts,“ JACS Au, 2022, 2, (5) , 1200-1213.
     DOI: 10.1021/jacsau.2c00176


226. Y. Wu, X. Wang, K. O. Kirlikovali, X. Gong, A. Atilgan, K. Ma, N. M. Schweitzer, N. C. Gianneschi, Z. Li, X. Zhang, O. K. Farha, “Catalytic Degradation of Polyethylene Terephthalate Using a Phase-Transitional Zirconium-Based Metal–Organic Framework,“ Angewandte Chemie., 2022,  61 (24) e202117528.
     DOI: 10.1002/anie.202117528


225. T. Islamoglu, K. B. Idrees, F. A. Son, Z. Chen, S-J. Lee, P. Li, O. K. Farha, “Are you using the right probe molecules for assessing the textural properties of metal–organic frameworks?“ J. Mater. Chem. A, 2022, 10, 157-173.
     DOI: 10.1039/D1TA08021K


224. Z. Chen, K. O. Kirlikovali, P. Li, O. K. Farha, “Reticular Chemistry for Highly Porous Metal–Organic Frameworks: The Chemistry and Applications,“ Acc. Chem. Res., 2022, 55 (4) , 579–591.
     DOI: 10.1021/acs.accounts.1c00707


223. W. Gong, X. Chen, W. Zhang, K. O. Kirlikovali, B. Nan, Z. Chen, R. Si, Y. Liu, O. K. Farha, Y. Cui, “Leveraging Chiral Zr(IV)-Based Metal–Organic Frameworks To Elucidate Catalytically Active Rh Species in Asymmetric Hydrogenation Reactions,“ J. Am. Chem. Soc., 2022, 144 (7), 3117–3126.
     DOI: 10.1021/jacs.1c12117


222. Y. Chen, S. Ahn, M. R. Mian, X. Wang, Q. Ma, F. A. Son, L. Yang, K. Ma, X. Zhang, J. M. Notestein, O. K. Farha, “Modulating Chemical Environments of Metal–Organic Framework-Supported Molybdenum(VI) Catalysts for Insights into the Structure–Activity Relationship in Cyclohexene Epoxidation,“ J. Am. Chem. Soc., 2022, 144 (8), 3554–3563.
     DOI: 10.1021/jacs.1c12421


221. X.Chen, H. Xie, E. R. Lorenzo, C. J. Zeman IV, Y. Qi, Z. H. Syed, A. E. B. S. Stone, Y. Wang, S. Goswami, P. Li, T. Islamoglu, E. A. Weiss, J. T. Hupp, G. C. Schatz, M. R. Wasielewski, O. K. Farha, “Direct Observation of Modulated Radical Spin States in Metal–Organic Frameworks by Controlled Flexibility,“ J. Am. Chem. Soc., 2022, 144 (6), 2685–2693.
     DOI: 10.1021/jacs.1c11417


220. T. A. Goetjen, J. G. Knapp, Z. H. Syed, R. A. Hackler, X. Zhang, M. Delferro, J. T. Hupp, O. K. Farha, “Role of Molecular Simulations in the Design of Metal–Organic Frameworks for Gas-Phase Thermocatalysis: A Perspective,“ Catal. Sci. Technol., 2022, 12, 1619-1627.
     DOI: 10.1039/D1CY01990B


219. H. Shabbir, S. P. Vicchio, P. Meza-Morales, and R. B. Getman, “Role of Molecular Simulations in the Design of Metal–Organic Frameworks for Gas-Phase Thermocatalysis: A Perspective,“ J. Phys. Chem. C, 2022, 126 (14), 6111–6118.
     DOI: 10.1021/acs.jpcc.1c10778


218. M. Babucci, E. T.Conley, A. S. Hoffman, S. R. Bare, B. C. Gates, “Iridium pair sites anchored to Zr₆O₈ nodes of the metal–organic framework UiO-66 catalyze ethylene hydrogenation,“ Journal of Catalysis, 2022, 411, 177–186.
     DOI: 10.1016/j.jcat.2022.04.003


217. E. T. Conley and B. C. Gates, “Life History of the Metal–Organic Framework UiO-66 Catalyzing Methanol Dehydration: Synthesis, Activation, Deactivation, and Demise,“ Chem. Mater., 2022, 34 (7), 3395–3408.
     DOI: 10.1021/acs.chemmater.2c00242


216. J. G. Vitillo, C. J. Cramer, L. Gagliardi, “Multireference methods are realistic and useful tools for modeling catalysis,“ Isr. J. Chem., 2022, 62 (1-2), e202100136.
     DOI: 10.1002/ijch.202100136


215. Q. Wang, Z. Pengmei, R. Pandharkar, L. Gagliardi, J. T. Hupp, J. M. Notestein, “Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts,“ Journal of Catalysis, 2022, 407, 162-173.
     DOI: 10.1016/j.jcat.2022.01.033


214. J. Liu, T. A. Goetjen, Q. Wang, J. G. Knapp, M. C. Wasson, Y. Yang, Z. H. Syed, M. Delferro, J. M. Notestein, O. K. Farha, J. T. Hupp, “MOF-enabled confinement and related effects for chemical catalyst presentation and utilization,“ Chem. Soc. Rev., 2022, 51, 1045-1097.
     DOI: 10.1039/D1CS00968K


213. H. Shao, R. Pandharkar, C. J. Cramer, “Factors Affecting the Mechanism of 1,3-Butadiene Polymerization at Open Metal Sites in Co-MFU-4l,“ Organometallics, 2022, 41 (2), 169–177.
     DOI: 10.1021/acs.organomet.1c00645

2021

212. C. Duan, S. Chen, M. G. Taylor, F. Liu, H. J. Kulik, “ Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles,“ Chem. Sci. Lett., 2021, 12, 13021-13036.
     DOI: 10.1039/D1SC03701C


211. C. Duan, F. Liu, A. Nandy, H. J. Kulik, “ Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery,“ J. Phys. Chem. Lett., 2021, 12 (19), 4628–4637.
     DOI: 10.1021/acs.jpclett.1c00631


210. A. Nandy, C. Duan, M. G. Taylor, F. Liu, A. H. Steeves, H. J. Kulik, “ Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning,“ Chem. Rev., 2021, 121 (16), 9927–10000.
     DOI: 10.1021/acs.chemrev.1c00347


209. M. G. Taylor andH. J. Kulik, “ Mapping the Origins of Surface- and Chemistry-Dependent Doping Trends in III–V Quantum Dots with Density Functional Theory,“ Chem. Mater., 2021, 33 (17), 7113–7123.
     DOI: 10.1021/acs.chemmater.1c02556


208. M. G. Taylor, A. Nandy, C. C. Lu, H. J. Kulik, “ Deciphering Cryptic Behavior in Bimetallic Transition-Metal Complexes with Machine Learning,“ J. Phys. Chem. Lett., 2021, 12 (40), 9812–9820.
     DOI: 10.1021/acs.jpclett.1c02852


207. Y.Yang, H. Noh, Q. Ma, R. Wang, Z. Chen, N. M. Schweitzer, J. Liu, K. W. Chapman, J. T. Hupp*, “Engineering Dendrimer-Templated, Metal–Organic Framework-Confined Zero-Valent, Transition-Metal Catalysts,“ ACS Appl. Mater. Interfaces, 2021, 13 (30), 36232–36239.
     DOI: 10.1021/acs.jpclett.1c02042


206. D. S. King, D. G. Truhlar, and L. Gagliardi, “Machine-Learned Energy Functionals for Multiconfigurational Wave Functions,“ J. Phys. Chem. Lett., 2021, 12 (32), 7761–7767.
     DOI: 10.1021/acs.jpclett.1c02042


205. B. Yang, X-P. Wu, L. Gagliardi, and D. G. Truhlar, “Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks,“ J. Phys. Chem. B, 2021, 125 (22), 5786–5793.
     DOI: 10.1021/acs.jpcb.1c02328


204. B. Yeh, S. P. Vicchio, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, C. C. Lu, M. Neurock, R. B. Getman, L. Gagliardi, and Ad. Bhan, “Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts,“ J. Am. Chem. Soc., 2021, 143 (48), 20274–20280.
     DOI: 10.1021/jacs.1c09320


203. J. Zheng, M. Wahiduzzaman, D. Barpaga, B. A Trump, O. Y. Gutiérrez, P. Thallapally, S. Ma, B. P. McGrail, G. Maurin, R. K. Motkuri, “Porous Covalent Organic Polymers for Efficient Fluorocarbon-Based Adsorption Cooling,“ Angewandte Chemie., 2021, 60 (33), 18037-18043.
     DOI: 10.1002/anie.202102337


202. L. Qi, M. Babucci, Y. Zhang, A. Lund, L. Liu, J. Li, Y. Chen, A. S. Hoffman, S. R. Bare, Y. Han, B. C. Gates, A. T. Bell, “Propane Dehydrogenation Catalyzed by Isolated Pt Atoms in ≡SiOZn–OH Nests in Dealuminated Zeolite Beta,“ J. Am. Chem. Soc., 2021, 143 (50) , 21364–21378.
     DOI: 10.1021/jacs.1c10261


201. A.E. Platero-Prats, A. Mavrandonakis, J. Liu, Z. Chen, Z.Chen, Z. Li, A. A. Yakovenko, L. C. Gallington, J. T. Hupp, O. K. Farha, C. J. Cramer, K. W. Chapman, “The Molecular Path Approaching the Active Site in Catalytic Metal–Organic Frameworks,“ J. Am. Chem. Soc., 2021, 143 (48) , 20090–20094.
     DOI: 10.1021/jacs.1c11213


200. L. Feng, Y. Qiu, Q-H. Guo, Z. Chen, J. S. W. Seale, K. He, H. Wu, Y. Feng, O. K. Farha, R. D. Astumian, J. F. Stoddart, “Active mechanisorption driven by pumping cassettes,“ Science, 2021, 374 (6572) , 1215-1221.
     DOI: 10.1126/science.abk1391


199. S. Zhuang, H. Huang, Y. Xiao, Z. Zhang, J. Tang, B. C. Gates, and D. Yang, “Pair Sites on Al₃O Nodes of the Metal–Organic Framework MIL-100: Cooperative Roles of Defect and Structural Vacancy Sites on Methanol Dehydration Catalysis,“ J. Catal., 2021, 404 , 128-138.
     DOI: 10.1016/j.jcat.2021.09.006


198. M. Babucci, A. S. Hoffman, S. R. Bare, and B. C. Gates, “Characterization of Metal-Organic Framework Zr₆O₈ Node-Supported Atomically Dispersed Iridium Catalyst for Ethylene Hydrogenation by X-ray Absorption Near Edge Structure and Infrared Spectroscopies,“ J. Phys. Chem. C, 2021, 125 (31), 16995-17007.
     DOI: 10.1021/acs.jpcc.1c03563


197. J. L. Mancuso, C. A. Gaggioli, L. Gagliardi, and C. H. Hendon, “Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4l,“ J. Phys. Chem. C, web publication date October 1, 2021.
     DOI: 10.1021/acs.jpcc.1c07658


196. M.C. Simons, S.D. Prinslow, M. Babucci, A. S. Hoffman, J. Hong, J. G. Vitillo, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, “Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes,“ J. Am. Chem. Soc., 2021, 143 (31), 12165–12174.
     DOI: 10.1021/jacs.1c04766


195. Y. Xiao, L. Han, L. Zhang, B. C. Gates, and D.Yang, “Pair Sites on Nodes of Metal–Organic Framework hcp UiO-66 Catalyze tert-Butyl Alcohol Dehydration,“ J. Phys. Chem. Lett., 2021, 12 (26), 6085–6089.
     DOI: 10.1021/acs.jpclett.1c01574


194. X. Fu, J. Liu, S. Kanchanakungwankul, X. Hu, Q. Yue, D. G. Truhlar, J. T. Hupp, and Y. Kang, “Two-Dimensional Pd Rafts Confined in Copper Nanosheets for Selective Semihydrogenation of Acetylene,“ Nano Lett., 2021, 21 (13), 5620-5626.
     DOI: 10.1021/acs.nanolett.1c01124


193. J. G. Vitillo and L. Gagliardi, “Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe₃O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study,“ Inorg. Chem., 2021, 60 (16) 11813–11824.
     DOI: 10.1021/acs.inorgchem.1c01044


192. H. J. Kulik, “What's Left for a Computational Chemist To Do in the Age of Machine Learning?,“ Isr. J. Chem., Article ASAP, Web Publication Date April 15, 2021.
     DOI: 10.1002/ijch.202100016


191. Z. Chen, Z. Chen, O. K. Farha, and K.W. Chapman, “Mechanistic Insights into Nanoparticle Formation from Bimetallic Metal–Organic Frameworks,“ J. Am. Chem. Soc., 2021, 143 (24), 8976-8980.
     DOI: 10.1021/jacs.1c04269


190. J. G. Vitillo and L. Gagliardi, “Modeling Metal Influence on the Gate Opening in ZIF-8 Materials,“ Chem. Mater., 2021, 33 (12) 4465-4473.
     DOI: 10.1021/acs.chemmater.1c00623


189. D. S. King and L. Gagliardi, “A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation,“ J. Chem. Theory Comput., 2021, 17 (5), 2817–2831.
     DOI: 10.1021/acs.jctc.1c00037


188. D. Yang and B. C. Gates, “Elucidating and Tuning Catalytic Sites on Zirconium- and Aluminum-Containing Nodes of Stable Metal–Organic Frameworks,“ Acc. Chem. Res., 2021, 54 (8), 1982-1991.
     DOI: 10.1021/acs.accounts.1c00029


187. Z. Lu, R. Wang, Y. Liao, O. K. Farha, W. Bi, T. R. Sheridan, K. Zhang, J. Duan, J. Liu, and J. T. Hupp, “Isomer of linker for NU-1000 yields a new she-type, catalytic, and hierarchically porous, Zr-based metal–organic framework,“ Chem. Commun., 2021, 57 (29), 3571-3574.
     DOI: 10.1039/D0CC07974J


186. Y. Chen, X. Zhang, X. Wang, R. J. Drout, M. R. Mian, R. Cao, K. Ma, Q. Xia, Z. Li, and O. K. Farha, “Insights into the Structure–Activity Relationship in Aerobic Alcohol Oxidation over a Metal–Organic-Framework-Supported Molybdenum(VI) Catalyst,“ J. Am. Chem. Soc., 2021, 143 (11), 4302-4310.
     DOI: 10.1021/jacs.0c12963


185. K.-i. Otake, S. Ahn, J. Knapp, J. T. Hupp, J. M. Notestein, and O. K. Farha, “Vapor-Phase Cyclohexene Epoxidation by Single-Ion Fe(III) Sites in Metal–Organic Frameworks,“ Inorg. Chem., 2021, 60 (4), 2457-2463.
     DOI: 10.1021/acs.inorgchem.0c03364


184. X. Zhang, M. C. Wasson, M. Shayan, E. K. Berdichevsky, J. Ricardo-Noordberg, Z. Singh, E. K. Papazyan, A. J. Castrof, P. Marino, Z. Ajoyan, Z. Chen, T. Islamoglu, A. J. Howarth, Y. Liu, M. B. Majewski, M. J. Katz, J. E. Mondloch, and O. K. Farha, “A historical perspective on porphyrin-based metal–organic frameworks and their applications,“ Coord. Chem. Rev., 2021, 429, article no. 213615.
     DOI: 10.1016/j.ccr.2020.213615


183. J. P. Janet, C. Duan, A. Nandy, F. Liu, and H. J. Kulik, “Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design,“ Acc. Chem. Res., 2021, 54 (3), 532-545.
     DOI: 10.1021/acs.accounts.0c00686


182. Z. Chen, M. C. Wasson, R. J. Drout, L. Robison, K. B. Idrees, J. G. Knapp, F. A. Son, X. Zhang, W. Hierse, C. Kühn, S. Marx, B. Hernandez, and O. K. Farha, “The state of the field: from inception to commercialization of metal–organic frameworks,“ Faraday Discuss., 2021, 225, 9-69.
     DOI: 10.1039/D0FD00103A


181. J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi, “Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane,“ ACS Catal., 2021, 11 (2), 579-589.
     DOI: 10.1021/acscatal.0c03906

2020

180. A. Nandy and H. J. Kulik, “Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts,“ ACS Catal., 2020, 10 (24), 15033-15047.
     DOI: 10.1021/acscatal.0c04300


179. K. E. Hicks, A. S. Rosen, Z. H. Syed, R. Q. Snurr, O. K. Farha, and J. M. Notestein, “Zr₆O₈ Node-Catalyzed Butene Hydrogenation and Isomerization in the Metal–Organic Framework NU-1000,“ ACS Catal., 2020, 10 (24), 14959-14970.
     DOI: 10.1021/acscatal.0c03579


178. Y. Yang, X. Zhang, S. Kanchanakungwankul, Z. Lu, H. Noh, Z. H. Syed, O. K. Farha, D. G. Truhlar, and J. T. Hupp, “Unexpected “Spontaneous” Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles,“ J. Am. Chem. Soc., 2020, 142 (50), 21169-21177.
     DOI: 10.1021/jacs.0c10367


177. Z. Lu, J. Liu, X. Zhang, Y. Liao, R. Wang, K. Zhang, J. Lyu, O. K. Farha, and J. T. Hupp, “Node-Accessible Zirconium MOFs,“ J. Am. Chem. Soc., 2020, 142 (50), 21110-21121.
     DOI: 10.1021/jacs.0c09782


176. R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro, “Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition,“ J. Am. Chem. Soc., 2020, 142 (48), 20380–20389.
     DOI: 10.1021/jacs.0c08641


175. Z. Wang, M. Babucci, Y. Zhang, Y. Wen, L. Peng, B. Yang, B. C. Gates, and D. Yang, “Dialing in Catalytic Sites on Metal Organic Framework Nodes: MIL-53(Al) and MIL-68(Al) Probed with Methanol Dehydration Catalysis,“ ACS Appl. Mater. Interfaces, 2020, 12 (47), 53537-53546.
     DOI: 10.1021/acsami.0c16559


174. J. L. Bao, B. K. Welch, I. S. Ulusoy, X. Zhang, X. Xu, A. K. Wilson, and D. G. Truhlar, “Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds,“ J. Phys. Chem. A, 2020, 124 (47), 9757-9770.
     DOI: 10.1021/acs.jpca.0c06519


173. Y. Zhu, J. Zheng, J. Ye, Y. Cui, K. Koh, L. Kovarik, D. M. Camaioni, J. L. Fulton, D. G. Truhlar, M. Neurock, C. J. Cramer, O. Y. Gutiérrez, and J. A. Lercher, “Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO₂ to methanol,“ Nat. Commun, 2020, 11, article no. 5849.
     DOI: 10.1038/s41467-020-19438-w


172. M. Babucci, A. Guntida, and B. C. Gates, “Atomically Dispersed Metals on Well-Defined Supports including Zeolites and Metal–Organic Frameworks: Structure, Bonding, Reactivity, and Catalysis,“ Chem. Rev., 2020, 120 (21), 11956-11985.
     DOI: 10.1021/acs.chemrev.0c00864


171. F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, and K. R. Asmis, “Valence and Structure Isomerism of Al₂FeO₄⁺: Synergy of Spectroscopy and Quantum Chemistry,“ J. Am. Chem. Soc., 2020, 142 (42), 18050-18059.
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170. Z. H. Syed, F. Sha, X. Zhang, D. M. Kaphan, M. Delferro, and O. K. Farha, “Metal–Organic Framework Nodes as a Supporting Platform for Tailoring the Activity of Metal Catalysts,“ ACS Catal., 2020, 10 (19), 11556-11566.
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169. D. Yang, M. Babucci, W. H. Casey, and B. C. Gates, “The Surface Chemistry of Metal Oxide Clusters: From Metal–Organic Frameworks to Minerals,“ ACS Cent. Sci., 2020, 6 (9), 1523-1533.
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168. T. A. Goetjen, J. Liu, Y. Wu, J. Sui, X. Zhang, J. T. Hupp, and O. K. Farha, “Metal–organic framework (MOF) materials as polymerization catalysts: a review and recent advances,“ Chem. Commun., 2020, 56, 10409-10418.
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167. K. Ma, K. B. Idrees, F. A. Son, R. Maldonado, M. C. Wasson, X. Zhang, X. Wang, E. Shehayeb, A. Merhi, B. R. Kaafarani, T. Islamoglu, J. H. Xin, and O. K. Farha, “Fiber Composites of Metal–Organic Frameworks,“ Chem. Mater., 2020, 32 (17), 7120–7140.
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166. M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi, “Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks,“ ACS Catal., 2020, 10 (17), 10051-10059.
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165. C. Gropp, S. Canossa, S. Wuttke, F. Gándara, Q. Li, L. Gagliardi, and O. M. Yaghi, “Standard Practices of Reticular Chemistry,“ ACS Cent. Sci., 2020, 6 (8), 1255-1273.
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164. X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha, “Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation,“ ACS Catal., 2020, 10 (16), 8995-9005.
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163. R. M. Bullock, J. G. Chen, L. Gagliardi, P. J. Chirik, O. K. Farha, C. H. Hendon, C. W. Jones, J. A. Keith, J. Klosin, S. D. Minteer, R. H. Morris, A. T. Radosevich, T. B. Rauchfuss, N. A. Strotman, A. Vojvodic, T. R. Ward, J. Y. Yang, and Y. Surendranath, “Using nature’s blueprint to expand catalysis with Earth-abundant metals,“ Science, 2020, 369 (6505), article no. eabc3183.
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162. K. Zhang, J. H. Cha, S. Y. Jeon, K. O. Kirlikovali, M. Ostadhassan, V. Rasouli, O. K.Farha, H. W. Jang, R. S. Varma, and M. Shokouhimehr, “Pd modified prussian blue frameworks: Multiple electron transfer pathways for improving catalytic activity toward hydrogenation of nitroaromatics,“ Mol. Catal., 2020, 492, article no. 110967.
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161. L. R. Redfern, W.-S. Lo, I. J. Dillingham, J. G. Eatman, M. R. Mian, C.-K. Tsung, and O. K. Farha, “Enhancing Four-Carbon Olefin Production from Acetylene over Copper Nanoparticles in Metal–Organic Frameworks,“ ACS Appl. Mater. Interfaces, 2020, 12 (28), 31496-31502.
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160. L. Chen, J. Ye, Y. Yang, P. Yin, H. Feng, C. Chen, X. Zhang, M. Wei, and D. G. Truhlar, “Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni,“ ACS Catal., 2020, 10 (13), 7240–7249.
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159. J. Zheng, I. Lee, E. Khramenkova, M. Wang, B. Peng, O. Y. Gutiérrez, J. L. Fulton, D. M. Camaioni, R. Khare, A. Jentys, G. L. Haller, E. A. Pidko, M. Sanchez‐Sanchez, and J. A. Lercher, “Importance of Methane Chemical Potential for Its Conversion to Methanol on Cu‐Exchanged Mordenite,“ Chem. - Eur. J., 2020, 26 (34), 7563-7567.
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158. H. Shabbir, S. Pellizzeri, M. Ferrandon, I. S. Kim, N. A. Vermeulen, O. K. Farha, M. Delferro, A. B. F. Martinson, and R. B. Getman, “Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling,“ Catal. Sci. Technol., 2020, 10 (11), 3594-3602.
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157. E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, “NWChem: Past, present, and future,“ J. Chem. Phys., 2020, 152 (18), article no. 184102.
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156. T. E. Webber, S. P. Desai, R. L. Combs, S. Bingham, C. C. Lu, and R. L. Penn, “Size Control of the MOF NU-1000 through Manipulation of the Modulator/Linker Competition,“ Cryst. Growth Des., 2020, 20 (5), 2965-2972.
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155. D. Yang, C. A. Gaggioli, D. Ray, M. Babucci, L. Gagliardi, and B. C. Gates, “Tuning Catalytic Sites on Zr₆O₈ Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene,“ J. Am. Chem. Soc., 2020, 142 (17), 8044-8056.
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154. M. R. Mian, L. R. Redfern, S. M. Pratik, D. Ray, J. Liu, K. B. Idrees, T. Islamoglu, L. Gagliardi, and O. K. Farha, “Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks,“ Chem. Mater., 2020, 32 (7), 3078-3086.
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153. Z. H. Syed, Z. Chen, K. B. Idrees, T. A. Goetjen, E. C. Wegener, X. Zhang, K. W. Chapman, D. M. Kaphan, M. Delferro, and O. K. Farha, “Mechanistic Insights into C–H Borylation of Arenes with Organoiridium Catalysts Embedded in a Microporous Metal–Organic Framework,“ Organometallics, 2020, 39 (7), 1123-1133.
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152. A. Chapovetsky, R. R. Langeslay, G. Celik, F. A. Perras, M. Pruski, M. S. Ferrandon, E. C. Wegener, H. Kim, F. Dogan, J. Wen, N. Khetrapal, P. Sharma, J. White, A. J. Kropf, A. P. Sattelberger, D. M. Kaphan, and M. Delferro, “Activation of Low-Valent, Multiply M–M Bonded Group VI Dimers toward Catalytic Olefin Metathesis via Surface Organometallic Chemistry,“ Organometallics, 2020, 39 (7), 1035-1045.
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151. X. Chen, Y. Lyu, Z. Wang, X. Qiao, B. C. Gates, and D. Yang, “Tuning Zr₁₂O₂₂ Node Defects as Catalytic Sites in the Metal–Organic Framework hcp UiO-66,“ ACS Catal., 2020, 10 (5), 2906-2914.
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150. A. Halder, S. Lee, B. Yang, M. J. Pellin, S. Vajda, Z. Li, Y. Yang, O. K. Farha, and J. T. Hupp, “Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions,“ J. Chem. Phys., 2020, 152, article no. 084703.
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149. M. Barona, C. A. Gaggioli, L. Gagliardi, and R. Q. Snurr, “DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol,“ J. Phys. Chem. A, 2020, 124 (8), 1580-1592.
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148. S. Ahn, S. L. Nauert, K. E. Hicks, M. A. Ardagh, N. M. Schweitzer, O. K. Farha, and J. M. Notestein, “Demonstrating the Critical Role of Solvation in Supported Ti and Nb Epoxidation Catalysts via Vapor-Phase Kinetics,“ ACS Catal., 2020, 10 (4), 2817-2825.
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147. M. V. Vollmer, J. Ye, J. C. Linehan, B. J. Graziano, A. Preston, E. S. Wiedner, and C. C. Lu, “Cobalt-Group 13 Complexes Catalyze CO₂ Hydrogenation via a Co(−I)/Co(I) Redox Cycle,“ ACS Catal., 2020, 10 (4), 2459-2470.
     DOI: 10.1021/acscatal.9b03534


146. L. Xia, X. Liao, Q. He, H. Wang, Y. Zhao, and D. G. Truhlar, “Multistep Reaction Pathway for CO₂ Reduction on Hydride‐Capped Si Nanosheets,“ ChemCatChem, 2020, 12 (3), 722-725.
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145. D. Yang, C. A. Gaggioli, E. Conley, M. Babucci, L. Gagliardi, and B. C. Gates, “Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation,“ J. Catal., 2020, 382, 165-172.
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144. E. Cheng, L. McCullough, H. Noh, O. K. Farha, J. T. Hupp, and J. M. Notestein, “Isobutane Dehydrogenation over Bulk and Supported Molybdenum Sulfide Catalysts,“ Ind. Eng. Chem. Res., 2020, 59 (3), 1113-1122.
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143. M. Barona, S. Ahn, W. Morris, J. M. Notestein, O. K. Farha, and R. Q. Snurr, “Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe₂M MOF Nodes,“ ACS Catal., 2020, 10 (2), 1460-1469.
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142. I. S. Kim, S. Ahn, N. A. Vermeulen, T. E. Webber, L. C. Gallington, K. W. Chapman, R. L. Penn, J. T. Hupp, O. K. Farha, J. M. Notestein, and A. B. F. Martinson, “The Synthesis Science of Targeted Vapor-Phase Metal–Organic Framework Postmodification,“ J. Am. Chem. Soc., 2020, 142 (1), 242-250.
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141. M. Yabushita, G. Papa, P. Li, A. Fukuoka, O. K. Farha, B. A. Simmons, and A. Katz, “Effect of ionic liquid on sugar-aromatic separation selectivity by metal-organic framework NU-1000 in aqueous solution,“ Fuel Process. Technol., 2020, 197, article no. 106189.
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2019

140. J. Liu, L. R. Redfern, Y. Liao, T. Islamoglu, A. Atilgan, O. K. Farha, and J. T. Hupp, “Metal–Organic-Framework-Supported and -Isolated Ceria Clusters with Mixed Oxidation States,“ ACS Appl. Mater. Interfaces, 2019, 11 (51), 47822-47829.
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139. B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar, “The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks,“ Catal. Sci. Technol., 2019, 9 (24), 7003-7015.
     DOI: 10.1039/C9CY01069F


138. C. E. Elwell, M. Mandal, C. J. Bouchey, L. Que Jr., C. J. Cramer, and W. B. Tolman, “Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO₂CR]²⁺ Cores,“ Inorg. Chem., 2019, 85 (23), 7003-7015.
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137. A.‐R. Kim, S. Ahn, T.‐U. Yoon, J. M. Notestein, O. K. Farha, and Y.‐S. Bae, “Fast Cyclohexane Oxidation Under Mild Reaction Conditions Through a Controlled Creation of Redox‐Active Fe(II/III) Sites in a Metal−Organic Framework,“ ChemCatChem, 2019, 11, 5650-5656.
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136. M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, “Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework,“ J. Am. Chem. Soc., 2019, 141 (45), 18142-18151.
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135. M. Mandal, C. E. Elwell, C. J. Bouchey, T. J. Zerk, W. B. Tolman, and C. J. Cramer, “Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?,“ J. Am. Chem. Soc., 2019, 141 (43), 17236-17244.
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134. M. C. Wasson, C. T. Buru, Z. Chen, T. Islamoglu, and O. K. Farha, “Metal–organic frameworks: A tunable platform to access single-site heterogeneous catalysts,“ Appl. Catal., A, 2019, 586, article no. 117214.
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133. S. P. Desai, J. Ye, T. Islamoglu, O. K. Farha, and C. C. Lu, “Mechanistic Study on the Origin of the Trans Selectivity in Alkyne Semihydrogenation by a Heterobimetallic Rhodium–Gallium Catalyst in a Metal–Organic Framework,“ Organometallics, 2019, 38 (18), 3466-3473.
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132. C. A. Gaggioli, J. Sauer, and L. Gagliardi, “Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides,“ J. Am. Chem. Soc., 2019, 141 (37), 14603-14611.
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131. A. Nandy, J. Zhu, J. P. Janet, C. Duan, R. B. Getman, and H. J. Kulik, “Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation,“ ACS Catal., 2019, 9 (9), 8243-8255.
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130. C. A. Gaggioli, S. J. Stoneburner, C. J. Cramer, and L. Gagliardi, “Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis,“ ACS Catal., 2019, 9 (9), 8481-8502.
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129. F. Wang, Z. Chen, H. Chen, T. A. Goetjen, P. Li, X. Wang, S. Alayoglu, K. Ma, Y. Chen, T. Wang, T. Islamoglu, Y. Fang, R. Q. Snurr, and O. K. Farha, “Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal–Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid,“ ACS Appl. Mater. Interfaces, 2019, 11 (35), 32090-32096.
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128. B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, “Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects,“ Theor. Chem. Acc., 2019, 138, article no. 107.
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127. R. C. Cammarota, J. Xie, S. A. Burgess, M. V. Vollmer, K. D. Vogiatzis, J. Ye, J. C. Linehan, A. M. Appel, C. Hoffmann, X. Wang, V. G. Young, Jr., and C. C. Lu, “Thermodynamic and kinetic studies of H₂ and N₂ binding to bimetallic nickel-group 13 complexes and neutron structure of a Ni(η²-H₂) adduct,“ Chem. Sci., 2019, 10 (29), 7029-7042.
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126. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, “Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems,“ J. Chem. Theory Comput., 2019, 15 (7), 4208-4217.
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125. J. Zheng, J. Ye, M. A. Ortuño, J. L. Fulton, O. Y. Gutiérrez, D. M. Camaioni, R. K. Motkuri, Z. Li, T. E. Webber, B. L. Mehdi, N. D. Browning, R. L. Penn, O. K. Farha, J. T. Hupp, D. G. Truhlar, C. J. Cramer, J. A. Lercher, “Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework,“ J. Am. Chem. Soc., 2019, 141 (23), 9292-9304.
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124. K.-i. Otake, J. Ye, M. Mandal, T. Islamoglu, C. T. Buru, J. T. Hupp, M. Delferro, D. G. Truhlar, C. J. Cramer, and O. K. Farha, “Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal–Organic Frameworks,“ ACS Catal., 2019, 9 (6), 5383–5390.
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123. X. Wang, X. Zhang, P. Li, K.-i. Otake, Y. Cui, J. Lyu, M. D. Krzyaniak, Y. Zhang, Z. Li, J. Liu, C. T. Buru, T. Islamoglu, M. R. Wasielewski, Z. Li, and O. K. Farha, “Vanadium Catalyst on Isostructural Transition Metal, Lanthanide, and Actinide Based Metal–Organic Frameworks for Alcohol Oxidation,“ J. Am. Chem. Soc., 2019, 141 (20), 8306-8314.
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122. Z. Chen, S. L. Hanna, L. R. Redfern, D. Alezi, T. Islamoglu, and O. K. Farha, “Reticular chemistry in the rational synthesis of functional zirconium cluster-based MOFs,“ Coord. Chem. Rev., 2019, 386, 32-49.
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121. J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu, and L. Gagliardi, “Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol,“ ACS Catal., 2019, 9 (4), 2870–2879.
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120. J. Liu, Z. Li, X. Zhang, K.-i. Otake, L. Zhang, A. W. Peters, M. J. Young, N. M. Bedford, S. P. Letourneau, D. J. Mandia, J. W. Elam, O. K. Farha, and J. T. Hupp, “Introducing Nonstructural Ligands to Zirconia-like Metal–Organic Framework Nodes To Tune the Activity of Node-Supported Nickel Catalysts for Ethylene Hydrogenation,“ ACS Catal., 2019, 9 (4), 3198–3207.
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119. G. O. Vissers, W. Zhang, O. E. Vilches, W.-G. Liu, H. S. Yu, D. G. Truhlar, and C. T. Campbell, “Heats of Adsorption of N₂, CO, Ar, and CH₄ versus Coverage on the Zr-Based MOF NU-1000: Measurements and DFT Calculations,“ J. Phys. Chem. C, 2019, 123 (11), 6586–6591.
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118. R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates, “Tuning the properties of Zr₆O₈ nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers,“ Chem. Mater., 2019, 31 (5), 1655–1663.
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117. D. Yang and B. C. Gates, “Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research,“ ACS Catal., 2019, 9 (3), 1779–1798.
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116. T. A. Goetjen, X. Zhang, J. Liu, J. T. Hupp, and O. K. Farha, “Metal–Organic Framework Supported Single Site Chromium(III) Catalyst for Ethylene Oligomerization at Low Pressure and Temperature,“ ACS Sustainable Chem. Eng., 2019, 7 (2), 2553–2557.
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2018

115. J. Ye, C. J. Cramer, and D. G. Truhlar, “Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework,“ J. Phys. Chem. C, 2018, 122 (47), 26987–26997.
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114. S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, and C. C. Lu, “Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes,“ J. Am. Chem. Soc., 2018, 140 (45), 15309–15318.
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113. B. Yang and D. G. Truhlar, “Computational Design of an Iron Catalyst for Olefin Metathesis,“ Organometallics, 2018, 37 (21), 3917–3927.
     DOI: 10.1021/acs.organomet.8b00583


112. T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha, “From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks,“ Inorg. Chem., 2018, 57 (21), 13246–13251.
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111. J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp, “Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization,“ J. Am. Chem. Soc., 2018, 140 (36), 11174–11178.
     DOI: 10.1021/jacs.8b06006


110. H. A. Doan, Z. Li, O. K. Farha, J. T. Hupp, and R. Q. Snurr, “Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters,” Catalysis Today, 2018, 312, 2–9.
     DOI: 10.1016/j.cattod.2018.03.063


109. S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman, “Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene,” Catalysis Today, 2018, 312, 149-157.
     DOI: 10.1016/j.cattod.2018.02.024


108. A. Benali, Y. Luo, H. Shin, D. Pahls, and O. Heinonen, “Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes,“ J. Phys. Chem. C, 2018, 122 (29), 16683–16691.
     DOI: 10.1021/acs.jpcc.8b02368


107. K.-i. Otake, Y. Cui, C. T. Buru, Z. Li, J. T. Hupp, and O. K. Farha, “Single-Atom-Based Vanadium Oxide Catalysts Supported on Metal–Organic Frameworks: Selective Alcohol Oxidation and Structure–Activity Relationship,“ J. Am. Chem. Soc., 2018, 140 (28), 8652–8656.
     DOI: 10.1021/jacs.8b05107


106. A. S. Rosen, J. M. Notestein, and R. Q. Snurr, “Comprehensive Phase Diagrams of MoS₂ Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations,” J. Phys. Chem. C, 2018, 122 (27), 15318-15329.
     DOI: 10.1021/acs.jpcc.8b02524


105. S. Ahn, S. L. Nauert, C. T. Buru, M. Rimoldi, H. Choi, N. M. Schweitzer, J. T. Hupp, O. K. Farha, and J. M. Notestein, “Pushing the Limits on Metal–Organic Frameworks as a Catalyst Support: NU-1000 Supported Tungsten Catalysts for o-Xylene Isomerization and Disproportionation,“ J. Am. Chem. Soc., 2018, 140 (27), 8535–8543.
     DOI: 10.1021/jacs.8b04059


104. M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu, “Formal Nickelate(−I) Complexes Supported by Group 13 Ions,“Angew. Chem., Int. Ed., 2018, 57 (26), 7815-7819.
     DOI: 10.1002/anie.201803356


103. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, “Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms,” Molecules, 2018, 23 (6), article no. 1309.
     DOI: 10.3390/molecules23061309


102. J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi, “Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation,” ACS Catal., 2018, 8 (6), 4955–4968.
     DOI: 10.1021/acscatal.8b00803


101. X. Zhang, Z. Huang, M. Ferrandon, D. Yang, L. Robison, P. Li, T. C. Wang, M. Delferro, and O. K. Farha, “Catalytic chemoselective functionalization of methane in a metal−organic framework,” Nature Catalysis, 2018, 1, 356–362.
     DOI: 10.1038/s41929-018-0069-6


100. A. W. Peters, K. Otake, A. E. Platero-Prats, Z. Li, M. R. DeStefano, K. W. Chapman, O. K. Farha, and J. T. Hupp, “Site-Directed Synthesis of Cobalt Oxide Clusters in a Metal–Organic Framework,“ ACS Appl. Mater. Interfaces, 2018, 10 (17), 15073–15078.
     DOI: 10.1021/acsami.8b02825


99. Y. Cui, M. Rimoldi, A. E. Platero-Prats, K. W. Chapman, J. T. Hupp, and O. K. Farha, “Stabilizing a Vanadium Oxide Catalyst via Supporting on Metal-Organic Framework,” Chem. Cat. Chem., 2018, 10 (8), 1772-1777.
    DOI: 10.1002/cctc.201701658


98. M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi, “C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level,” ACS Catal., 2018, 8 (4), 2864–2869.
    DOI: 10.1021/acscatal.8b00012


97. J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, “Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization,” J. Catal., 2018, 360, 160–167.
    DOI: 10.1016/j.jcat.2017.12.007


96. D. Yang, M. A. Ortuno, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates, “Structure and Dynamics of Zr₆O₈ Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction,” J. Am. Chem. Soc., 2018, 140 (10), 3751–3759.
    DOI: 10.1021/jacs.7b13330


95. C. D. Malonzo, Z. Wang, J. Duan, W. Zhao, T. E. Webber, Z. Li, I. S. Kim, A. Kumar, A. Bhan, A. E. Platero-Prats, K. W. Chapman, O. K. Farha, J. T. Hupp, A. B. F. Martinson, R. L. Penn, and A. Stein, “Application and Limitations of Nanocasting in Metal–Organic Frameworks,” Inorganic Chemistry, 2018, 57 (5), 2782–2790.
    DOI: 10.1021/acs.inorgchem.7b03181


94. W. Zhao, Z. Wang, C. D. Malonzo, T. E. Webber, A. E. Platero-Prats, F. Sotomayor, N. A. Vermeulen, T. C. Wang, J. T. Hupp, O.K. Farha, R. L. Penn, K. W. Chapman, M. Thommes, and A. Stein, “Extending the Compositional Range of Nanocasting in the Oxozirconium Cluster-Based Metal–Organic Framework NU-1000—A Comparative Structural Analysis,” Chem. Mater., 2018, 30 (4), 1301–1315.
    DOI: 10.1021/acs.chemmater.7b04893


93. B. Yang, L. Gagliardi, and D. G. Truhlar, “Transition states of spin-forbidden reactions,” Phys. Chem. Chem. Phys., 2018, 20 (6), 4129–4136.
    DOI: 10.1039/C7CP07227A


92. V. Bernales, M. A. Ortuno, D. G. Truhlar, C. J. Cramer, and L. Gagliardi, “Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis,” ACS Central Science, 2018, 4 (1), 5–19.
    DOI: 10.1021/acscentsci.7b00500


91. I.S. Kim, Z. Li, J. Zheng, A. E. Platero-Prats, A. Mavrandonakis, S. Pellizzeri, M. Ferrandon, A. Vjunov, L. C. Gallington, T. E. Webber, N. A. Vermeulen, R. L. Penn, R. B. Getman, C. J. Cramer, K. W. Chapman, D. M. Camaioni, J. L. Fulton, J. A. Lercher, O. K. Farha, J. T. Hupp, and A. B. F. Martinson, “Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework,” Angew. Chem., Int. Ed., 2018, 57 (4), 909–919.
    DOI: 10.1002/anie.201708092


90. X.-P. Wu, L. Gagliardi, and D. G. Truhlar, “Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000,” Phys. Chem. Chem. Phys., 2018, 20 (3), 1778-1786.
    DOI: 10.1039/C7CP06751H


89. W. Zhang, Y. Ma, I. A. Santos-Lopez, J. M. Lownsbury, H. Yu, W.-G. Liu, D. G. Truhlar, C. T. Campbell, and O. E. Vilches, “Energetics of van der Waals Adsorption on the Metal–Organic Framework NU-1000 with Zr6-oxo, Hydroxo, and Aqua Nodes,” J. Am. Chem. Soc., 2018, 140 (1), 328–338.
    DOI: 10.1021/jacs.7b10360

2017

88. Y. Wang, X. Wang, D. G. Truhlar, and X. He, “How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne⁶⁺, and Ne⁸⁺?” J. Chem. Theory Comput., 2017, 13 (12), 6068–6077.
    DOI: 10.1021/acs.jctc.7b00865


87. T. E. Webber, W.-G. Liu, S. Puneet Desai, C. C. Lu, D. G. Truhlar, and R. L. Penn, “Role of a Modulator in the Synthesis of Phase-Pure NU-1000,” ACS Appl. Mater. Interfaces, 2017, 9 (45), 39342–39346.
    DOI: 10.1021/acsami.7b11348


86. Z. Li, A. W. Peters, A. E. Platero-Prats, J. Liu, C.-W. Kung, H. Noh, M. R. DeStefano, N. M. Schweitzer, K. W. Chapman, J. T. Hupp, and O. K. Farha, “Fine-Tuning the Activity of Metal–Organic Framework-Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane,” J. Am. Chem. Soc., 2017, 139 (42), 15251–15258.
    DOI: 10.1021/jacs.7b09365


85. K. D. Vogiatzis, G. Li, E. J. M. Hensen, L. Gagliardi, and E. A. Pidko, “The Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation,” J. Phys. Chem. C, 2017, 121 (40), 22295–22302.
    DOI: 10.1021/acs.jpcc.7b08714


84. M. Rimoldi, J. T. Hupp, and O. K. Farha, “Atomic Layer Deposition of Rhenium–Aluminum Oxide Thin Films and ReO_x Incorporation in a Metal–Organic Framework,” ACS Appl. Mater. Interfaces, 2017, 9 (40), 35067–35074.
    DOI: 10.1021/acsami.7b12303


83. R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu, “A Bimetallic Nickel–Gallium Complex Catalyzes CO₂ Hydrogenation via the Intermediacy of an Anionic d¹⁰ Nickel Hydride,” J. Am. Chem. Soc., 2017, 139 (40), 14244–14250.
    DOI: 10.1021/jacs.7b07911


82. W.-G. Liu and D. G. Truhlar, “Computational Linker Design for Highly Crystalline Metal–Organic Framework NU-1000,” Chem. Mater., 2017, 29 (19), 8073–8081.
    DOI: 10.1021/acs.chemmater.7b01624


81. V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B.C. Gates, and L. Gagliardi, “Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization,” ACS Appl. Mater. Interfaces, 2017, 9 (39), 33511–33520.
    DOI: 10.1021/acsami.7b03858


80. P. Liao, R. B. Getman, and R. Q. Snurr, “Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study,” ACS Appl. Mater. Interfaces, 2017, 9 (39), 33484–33492.
    DOI: 10.1021/acsami.7b02195


79. J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, “Single Ni atoms and Ni₄ clusters have similar catalytic activity for ethylene dimerization,” J. Catal., 2017, 354, 278–286.
    DOI: 10.1016/j.jcat.2017.08.011


78. A. E. Platero-Prats, Z. Li, L. C. Gallington, A. W. Peters, J. T. Hupp, O. K. Farha, and K. W. Chapman, “Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000,” Faraday Discuss., 2017, 201, 337-350.
    DOI: 10.1039/C7FD00110J


77. S. P. Desai, C. D. Malonzo, T. Webber, J. Duan, A. B. Thompson, S.J. Tereniak, M.R. DeStefano, C.T. Buru, Z. Li, R.L. Penn, O.K. Farha, J. T. Hupp, A. Stein, and C. C. Lu, “Assembly of dicobalt and cobalt–aluminum oxide clusters on metal–organic framework and nanocast silica supports,” Faraday Discuss., 2017, 201, 287–302.
    DOI: 10.1039/C7FD00055C


76. D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi, “Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium ,” Faraday Discuss., 2017, 201, 195–206.
    DOI: 10.1039/C7FD00031F


75. Y. Wang, X. Jin, H. S. Yu, D. G. Truhlar, X. He, “Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics,” PNAS, 2017, 114 (32), 8487–8492.
    DOI: 10.1073/pnas.1705670114


74. D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi, “Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C–H Bond Activation,” Inorg. Chem., 2017, 56 (15), 8739–8743.
    DOI: 10.1021/acs.inorgchem.7b01334


73. A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B.L. Mehdi, A.J. Stevens, A. Dohnalkova, M. Balasubramanian, O.K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman, “Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires,” J. Am. Chem. Soc., 2017, 139 (30), 10410-10418.
    DOI: 10.1021/jacs.7b04997


72. T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D. R. Pahls, J. L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B.L. Mehdi, N. D. Browning, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher, “Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework,” J. Am. Chem. Soc., 2017, 139 (30), 10294–10301.
    DOI: 10.1021/jacs.7b02936


71. D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, “Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks,” J. Phys. Chem. C, 2017, 121 (28), 15135–15144.
    DOI: 10.1021/acs.jpcc.7b02302


70. D. Yang and B. C. Gates, “Heterogeneous catalysis: Uniformity begets selectivity,” Nat. Mater., 2017, 16, 703–704.
    DOI: 10.1038/nmat4924


69. M. Yabushita, P. Li, T. Islamoglu, H. Kobayashi, A. Fukuoka, O.K. Farha, and A. Katz, “Selective Metal–Organic Framework Catalysis of Glucose to 5-Hydroxymethylfurfural Using Phosphate-Modified NU-1000,” Ind. Eng. Chem. Res., 2017, 56 (25), 7141–7148.
    DOI: 10.1021/acs.iecr.7b01164


68. M. Rimoldi, L. C. Gallington, K. W. Chapman, K. MacRenaris, J. T. Hupp, and O. K. Farha, “Catalytically Active Silicon Oxide Nanoclusters Stabilized in a Metal-Organic Framework,” Chem. - Eur. J., 2017, 23 (35), 8532–8536.
    DOI: 10.1002/chem.201701902


67. J. R. Avila, A. W. Peters, Z. Li, M. A. Ortuno, A. B. F. Martinson, C. J. Cramer, J. T. Hupp, and O. K. Farha, “Atomic layer deposition of Cu(I) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water,” Dalton Trans., 2017, 46 (18), 5790–5795.
    DOI: 10.1039/C6DT02572B


66. J. T. Moore, N. E. Smith, and C. C. Lu, “Structure and dynamic NMR behavior of rhodium complexes supported by Lewis acidic group 13 metallatranes,” Dalton Trans., 2017, 46 (17), 5689–5701.
    DOI: 10.1039/c6dt04769f


65. M. Yabushita, P. Li, K.A. Durkin, H. Kobayashi, A. Fukuoka, O.K. Farha, and A. Katz, “Insights into Supramolecular Sites Responsible for Complete Separation of Biomass-Derived Phenolics and Glucose in Metal–Organic Framework NU-1000,” Langmuir, 2017, 33 (17), 4129–4137.
    DOI: 10.1021/acs.langmuir.7b00045


64. Z. Li, A. W. Peters, J. Liu, X. Zhang, N. M. Schweitzer, J. T. Hupp and O. K. Farha, “Size effect of the active sites in UiO-66-supported nickel catalysts synthesized via atomic layer deposition for ethylene hydrogenation,” Inorg. Chem. Front., 2017, 4 (5), 820–824.
    DOI: 10.1039/C7QI00056A


63. T. Islamoglu, S. Goswami, Z. Li, A. J. Howarth, O. K. Farha, and J. T. Hupp, “Postsynthetic Tuning of Metal–Organic Frameworks for Targeted Applications,” Acc. Chem. Res., 2017, 50 (4), 805–813.
    DOI: 10.1021/acs.accounts.6b00577


62. R. C. Cammarota, L. J. Clouston, and C. C. Lu, “Leveraging molecular metal–support interactions for H₂ and N₂ activation,” Coord. Chem. Rev., 2017, 334, 100–111.
    DOI: 10.1016/j.ccr.2016.06.014


61. J. L. Bao, X. Zhang, X. Xu, and D. G. Truhlar, “Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory,” Phys. Chem. Chem. Phys., 2017, 19 (8), 5839–5854.
    DOI: 10.1039/C6CP08896A


60. K. Duanmu and. D. G. Truhlar, “Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces,” J. Chem. Theory Comput., 2017, 13 (2), 835–842.
    DOI: 10.1021/acs.jctc.6b01156


59. J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, “Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs,” J. Chem. Theory Comput., 2017, 13 (2), 616–626.
    DOI: 10.1021/acs.jctc.6b01102


58. M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A.E. Platero-Prats, I.S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, “Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid,” Chem. Mater., 2017, 29 (3), 1058–1068.
    DOI: 10.1021/acs.chemmater.6b03880


57. M. Rimoldi, A. J. Howarth, M.R. DeStefano, L. Lin, S. Goswami, P. Li, J. T. Hupp, and O. K. Farha, “Catalytic Zirconium/Hafnium-Based Metal–Organic Frameworks,” ACS Catal., 2017, 7 (2), 997–1014.
    DOI: 10.1021/acscatal.6b02923


56. Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A.E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, “Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature,” ACS Cent. Sci., 2017, 3 (1), 31–38.
    DOI: 10.1021/acscentsci.6b00290


55. A. J. Howarth, A. W. Peters, N. A. Vermeulen, T. C. Wang, J. T. Hupp, and O. K. Farha, “Best Practices for the Synthesis, Activation, and Characterization of Metal–Organic Frameworks,” 2017, Chem. Mater., 29 (1), 26–39.
    DOI: 10.1021/acs.chemmater.6b02626

2016

54. S. Pellizzeri, I. A. Jones, H. A. Doan, R. Q. Snurr, and R. B. Getman, “Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol,” Catal. Lett., 2016, 146 (12), 2566–2573.
    DOI: 10.1007/s10562-016-1890-7


53. D. Yang, V. Bernales, T. Islamoglu, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, “Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr₆ Nodes of UiO-66 and NU-1000,” 2016, J. Am. Chem. Soc., 138 (46), 15189–15196.
    DOI: 10.1021/jacs.6b08273


52. S. Ahn, N.E. Thornburg, Z. Li, T. C. Wang, L. C. Gallington, K. W. Chapman, J. M. Notestein, J. T. Hupp, and O. K. Farha, “Stable Metal–Organic Framework-Supported Niobium Catalysts,” Inorg. Chem., 2016, 55 (22), 11954–11961.
    DOI: 10.1021/acs.inorgchem.6b02103


51. K. Duanmu, J. Friedrich, and D. G. Truhlar, “Thermodynamics of Metal Nanoparticles: Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles as Large as 1.3 nm,” J. Phys. Chem. C, 2016, 120 (45), 26110–26118.
    DOI: 10.1021/acs.jpcc.6b08371


50. S. T. Akin, V. Zamudio-Bayer, K. Duanmu∥, G. Leistner, K. Hirsch, C. Bülow, A. Ławicki, A. Terasaki, B. von Issendorff, D. G. Truhlar, J. T. Lau, and M. A. Duncan, “Size-Dependent Ligand Quenching of Ferromagnetism in Co₃(benzene)_n⁺ Clusters Studied with X-ray Magnetic Circular Dichroism Spectroscopy,” J. Phys. Chem.Lett., 2016, 7 (22), 4568–4575.
    DOI: 10.1021/acs.jpclett.6b01839


49. H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, “An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation,” J. Am. Chem. Soc., 2016, 138 (44), 14720–14726.
    DOI: 10.1021/jacs.6b08898


48. M. A. Ortuño, V. Bernales, L. Gagliardi, and C. J. Cramer, “Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation,” J. Phys. Chem. C, 2016, 120 (43), 24687–24705.
    DOI: 10.1021/acs.jpcc.6b06381


47. V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, “Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization,” J. Phys. Chem. C, 2016, 120 (41), 23576–23583.
    DOI: 10.1021/acs.jpcc.6b07362


46. L. C. Gallington, I. S. Kim, W.-G. Liu, A. A. Yakovenko, A. E. Platero-Prats, Z. Li, T. C. Wang, J. T. Hupp, O. K. Farha, D. G. Truhlar, A. B. F. Martinson, and K. W. Chapman, “Regioselective Atomic Layer Deposition in Metal–Organic Frameworks Directed by Dispersion Interactions,” J. Am. Chem. Soc., 2016, 138 (41), 13513–13516.
    DOI: 10.1021/jacs.6b08711


45. M. Yabushita, P. Li, H. Kobayashi, A. Fukuoka, O.K. Farha, and A, Katz, “Complete furanics–sugar separations with metal–organic framework NU-1000,” Chem. Commun., 2016, 52 (79), 11791–11794.
    DOI: 10.1039/C6CC05864G


44. H. S. Yu, S. L. Li, and D. G. Truhlar, “Perspective: Kohn-Sham density functional theory descending a staircase,” J. Chem. Phys., 2016, 145 (13), 130901.
    DOI: 10.1063/1.4963168


43. I.S. Kim, O.K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. Cramer, and A. B. F. Martinson, “A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition,” ECS Transactions, 2016, 75 (6), 93–99.
    DOI: 10.1149/07506.0093ecst


42. A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S.J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson∥, and C C. Lu, “Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support,” Chem. Mater., 2016, 28 (18), 6753–6762.
    DOI: 10.1021/acs.chemmater.6b03244


41. T.-F. Liu, N. A. Vermeulen, A.J. Howarth, P. Li, A.A. Sarjeant, J. T. Hupp, and O. K. Farha, “Adding to the Arsenal of Zirconium-Based Metal–Organic Frameworks: the Topology as a Platform for Solvent-Assisted Metal Incorporation,” Eur. J. Inorg. Chem., 2016, 2016 (27), 4349–4352.
    DOI: 10.1002/ejic.201600627


40. A. W. Peters, Z. Li, O. K. Farha, and J. T. Hupp, “Toward Inexpensive Photocatalytic Hydrogen Evolution: A Nickel Sulfide Catalyst Supported on a High-Stability Metal–Organic Framework,” ACS Appl. Mater. Interfaces, 2016, 8 (32), 20675–20681.
    DOI: 10.1021/acsami.6b04729


39. J. M. Lownsbury, I. A. Santos-López, W. Zhang, C. T. Campbell, H. S. Yu, W.-G. Liu, C. J. Cramer, D. G. Truhlar, T. Wang, J. T. Hupp, and O. K. Farha, “Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics,” J. Phys. Chem. C, 2016, 120 (30), 16850–16862.
    DOI: 10.1021/acs.jpcc.6b05707


38. H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, “MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions,” Chem. Sci., 2016, 7 (8), 5032–5051.
    DOI: 10.1039/C6SC00705H


37. M. Rimoldi, A. Nakamura, N.A. Vermeulen, J.J. Henkelis, A. K. Blackburn, J. T. Hupp, J. F. Stoddart, and O. K. Farha, “A Metal-Organic Framework Immobilised Iridium Pincer Complex,” Chem. Sci., 2016, 7 (8), 4980–4984.
    DOI: 10.1039/C6SC01376G


36. H. S. Yu and D. G. Truhlar, “Oxidation State 10 Exists,” Angew. Chem., Int. Ed., 2016, 55 (31), 9004–9006.
    DOI: 10.1002/anie.201604670


35. S. T. Dix, J. K. Scott, R. B. Getman, and C. T. Campbell, “Using degrees of rate control to improve selective n-butane oxidation over model MOF-encapsulated catalysts: sterically-constrained Ag3Pd(111),” Faraday Discuss., 2016, 188, 21-38.
    DOI: 10.1039/C5FD00198F


34. K. Duanmu, O. Roberto-Neto, F. B. C. Machado, J. A. Hansen, J. Shen, P. Piecuch, and D. G. Truhlar, “Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg_n^{0, ± 1,} n = 1–7,” J. Phys. Chem. C, 2016, 120 (24), 13275–13286.
    DOI: 10.1021/acs.jpcc.6b03080


33. M. Yabushita, P. Li, V. Bernales, H. Kobayashi, A. Fukuoka, L. Gagliardi, O.K. Farha, and A. Katz, “Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework,” Chem. Commun., 2016, 52 (44), 7094–7097.
    DOI: 10.1039/C6CC03266D


32. A. E. Platero-Prats, A. Mavrandonakis, L. C. Gallington, Y. Liu, J. T. Hupp, O. K. Farha, C. J. Cramer, and K. W. Chapman, “Structural Transitions of the Metal-Oxide Nodes within Metal−Organic Frameworks: On the Local Structures of NU-1000 and UiO-66,” J. Am. Chem. Soc., 2016, 138 (12), 4178–4185.
    DOI: 10.1021/jacs.6b00069


31. H. S. Yu, X. He, and D. G. Truhlar, “MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids,” J. Chem. Theory Comput., 2016, 12 (3), 1280–1293.
    DOI: 10.1021/acs.jctc.5b01082


30. C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, and A. Stein, “Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting,” J. Am. Chem. Soc., 2016, 138 (8), 2739–2748.
    DOI: 10.1021/jacs.5b12688


29. R. C. Klet, T. C. Wang, L. E. Fernandez, D. G. Truhlar, J. T. Hupp, O. K. Farha, “Synthetic Access to Atomically Dispersed Metals in Metal-Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal Exchange Approach,” Chem. Mater., 2016, 28 (4), 1213–1219.
    DOI: 10.1021/acs.chemmater.5b04887


28. Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, “Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework,” J. Am. Chem. Soc., 2016, 138 (6), 1977–1982.
    DOI: 10.1021/jacs.5b12515


27. F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. L. Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, R. Lindh, “Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table,” J. Comp. Chem., 2016, 37 (5), 506-541.
    DOI: 10.1002/jcc.24221


26. A. J. Howarth, Y. Liu, P. Li, Z. Li, T. C. Wang, J. T. Hupp, O. K. Farha, “Chemical, thermal and mechanical stabilities of metal–organic frameworks,” Nat. Rev. Mats., 2016, 1, 15018.
    DOI: 10.1038/natrevmats.2015.18


25. D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, “Tuning Zr6 MOF Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts,” ACS Catal., 2016, 6 (1), 235–247.
    DOI: 10.1021/acscatal.5b02243


24. T. C. Wang, N. A. Vermeulen, I. S. Kim, A. B. F. Martinson, J. F. Stoddart, J. T. Hupp, and O. K. Farha, “Scalable synthesis and post-modification of a mesoporous metal-organic framework called NU-1000,” Nat. Protoc., 2016, 11, 149–162.
    DOI: 10.1038/nprot.2016.001

2015

23. R. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha, “Single-Site Organozirconium Catalyst Embeded in a Metal-Organic Framework,” J. Am. Chem. Soc., 2015, 137 (50), 15680–15683.
    DOI: 10.1021/jacs.5b11350


22. L. J. Clouston, V. Bernales, R. C. Cammarota, R. K. Carlson, E. Bill, L. Gagliardi, and C. C. Lu, “Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel,” Inorg. Chem., 2015, 54 (24), 11559–11679.
    DOI: 10.1021/acs.inorgchem.5b01631


21. R. J. Eisenhart, R. K. Carlson, L. J. Clouston, V. G. Young Jr., Y. Chen, E. Bill, L. Gagliardi, and C. C. Lu, “Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes,” Inorg. Chem., 2015, 54 (23), 11330–11338.
    DOI: 10.1021/acs.inorgchem.5b01950


20. S. T. Madrahimov, J. R. Gallagher, G. Zhang, Z. Meinhart, S. J. Garibay, M. Delferro, J. T. Miller, O. K. Farha, J. T. Hupp, and S. T. Nguyen, “Gas-Phase Dimerization of Ethylene under Mild Conditions Catalyzed by MOF Materials Containing (bpy)Ni^II Complexes,” ACS Catal., 2015, 5 (11), 6713–6718.
    DOI: 10.1021/acscatal.5b01604


19. R. C. Cammarota and C. C. Lu, “Tuning Nickel with Lewis Acidic Group 13 Metalloligands for Catalytic Olefin Hydrogenation,” J. Am. Chem. Soc., 2015, 137 (39), 12486–12489.
    DOI: 10.1021/jacs.5b08313


18. L. J. Clouston, V. Bernales, R. K. Carlson, L. Gagliardi, and C. C. Lu, “Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation,” Inorg. Chem., 2015, 54 (19), 9263–9270.
    DOI: 10.1021/acs.inorgchem.5b00983


17. C. A. Wolcott, A. J. Medford, F. Studt, and C. T. Campbell, “Degree of Rate Control Approach to Computational Catalyst Screening,” J. Catal., 2015, 330, 197–207.
    DOI: 10.1016/j.jcat.2015.07.015,


16. R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, “Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?” J. Chem. Theory Comput., 2015, 11 (9), 4093–4101.
    DOI: 10.1021/acs.jctc.5b00412


15. R. K. Carlson, D. G. Truhlar, and L. Gagliardi, “Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8^2–,” J. Chem. Theory Comput., 2015, 11 (9), 4077–4085.
    DOI: 10.1021/acs.jctc.5b00609


14. A. W. Peters, Z. Li, O. K. Farha, and J. T. Hupp, “Atomically Precise Growth of Catalytically Active Cobalt Sulfide on Flat Surfaces and within a Metal-Organic Framework via Atomic Layer Deposition,” ACS Nano., 2015, 9 (8), 8484–8490.
    DOI: 10.1021/acsnano.5b03429


13. R. J. Eisenhart, P. A. Rudd, N. Planas, D. W. Boyce, R. K. Carlson, W. B. Tolman, E. Bill, L. Gagliardi, and C. C. Lu, “Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping,” Inorg. Chem., 2015, 54 (15), 7579–7592.
    DOI: 10.1021/acs.inorgchem.5b01163


12. H. Yu and D.G Truhlar, “Components of the Bond Energy in Polar Diatomic Molecules, Radicals, and Ions Formed by Group-1 and Group-2 Metal Atoms,” J. Chem. Theory Comput., 2015, 11 (7), 2968–2983.
    DOI: 10.1021/acs.jctc.5b00083


11. I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. J. Cramer, and A. Martinson, “Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition,” Chem. Mater,. 2015, 27 (13), 4772–4778.
    DOI: 10.1021/acs.chemmater.5b01560


10. D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, “Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes,” J. Am. Chem. Soc., 2015, 137 (23), 7391–7396.
    DOI: 10.1021/jacs.5b02956


9. K. Duanmu and D. G. Truhlar, “Validation of Methods for Computational Catalyst Design: Geometries, Structures, and Energies of Neutral and Charged Silver Clusters,” J. Phys. Chem. C, 2015, 119 (17), 9617–9626.
   DOI: 10.1021/acs.jpcc.5b01545


8. H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, “Nonseparable Exchange-Correlation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals,” Phys. Chem. Chem. Phys., 2015, 17 (18), 12146–12160.
   DOI: 10.1039/C5CP01425E


7. R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu, “Catalytic Silylation of Dinitrogen with a Dicobalt Complex,” J. Am. Chem. Soc., 2015,137 (14), 4638-4641.
   DOI: 10.1021.jacs.5b01445


6. J. S. Bao, H. S. Yu, K. Duanmu, M. Makeev, X. Xu, and D. G. Truhlar, “Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals,” ACS Catal., 2015, 5 (4), 2070–2080.
   DOI: 10.1021/cs501675t


5. T. C. Wang, W. Bury, D. A. Gómez-Gualdrón, N. A. Vermeulen, J. E. Mondloch, P. Deria, K. Zhang, P. Z. Moghadam, A. A. Sarjeant, R. Q. Snurr, J. F. Stoddart, J. T. Hupp, and O. K. Farha, “Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory,” J. Am. Chem. Soc., 2015, 137 (10), 3585–3591.
   DOI: 10.1021/ja512973b


4. R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, “Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics,” J. Chem. Theory Comput., 2015, 11 (1), 82–90.
   DOI: 10.1021/ct5008235


3. R. J. Eisenhart, R. K. Carlson, K. M. Boyl, L. Gagliardi, and C. C. Lu, “Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel,” Inorg. Chim. Acta, 2015, 424, 336–344.
   DOI: 10.1016/j.ica.2014.10.013

2014

2. B. Wang, S. L. Li, and D. G. Truhlar, “Modeling the Partial Atomic Charges in Inogranometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes,” J. Chem. Theory Comput., 2014, 10 (12), 5640–5650.
   DOI: 10.1021/ct500790p


1. K. Duanmu and D. G. Truhlar, “Partial Ionic Character Beyond the Pauling Paradigm: Metal Nanoparticles,” J. Phys. Chem. C, 2014, 118 (48), 28069–28074.
   (featured in C & E News).
   DOI: 10.1021/jp511055k