Publications

Y. Xu, S. Varner, Y. Jin, G. Pérez-Lemus, J. Montes de Oca, Z-G. Wang, and J. J. de Pablo, Long Molecular Wires and the Auto-ionization of Water, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-f9bv7

Y. Xu, Y. Jin, J. S. García Sánchez, G. R. Pérez-Lemus, P. F. Zubieta Rico, M. Delferro, and J. J. de Pablo, A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning, J. Phys. Chem. Lett., 2024, 15, 9852–9862. DOI: 10.1021/acs.jpclett.4c02237

D. Sengupta, S. Bose, X. Wang, N. Schweitzer, C. D. Malliakas, H. Xie, J. Duncan, K. O. Kirlikovali, T. Yildirim, and O. K. Farha, Integrated CO₂ Capture and Conversion by a Robust Cu(I)-Based Metal–Organic Framework, J. Am. Chem. Soc., 2024, 146, 27006–27013. DOI: 10.1021/jacs.4c08757

N. G. Altınçekiç, C. W. Lander, A. Roslend, J. Yu, Y. Shao, and H. Noh, Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125, J. Am. Chem. Soc., 2024, 146, 33485–33498. DOI: 10.1021/jacs.4c10421

X. Wang, S. Reischauer, H. Xie, G.-H. Han, H. Wellman, K. O. Kirlikovali, K. Idrees, F. A. Son, J. M. Notestein, and O. K. Farha, Advancements in Cerium/Titanium Metal-Organic Frameworks: Unparalleled Stability in CO Oxidation, Matter, 2024, 7, 3845-3856. DOI: 10.1016/j.matt.2024.07.013

Š. Kunstelj, A. Darù, A. Sauza-de la Vega, G. D. Stroscio, E. Edwards, R. Papadopoulos, L. Gagliardi, and A. Wuttig, Competitive Valerate Binding Enables RuO₂-Mediated Butene Electrosynthesis in Water, J. Am. Chem. Soc., 2024, 146, 20584–20593. DOI: 10.1021/jacs.4c01776

S. Reischauer, C. S. Smoljan, J. Rabeah, H. Xie, F. Formalik, Z. Chen, S. M. Vornholt, F. Sha, K. W. Chapman, R. Q. Snurr, J. M. Notestein, and O. K. Farha, A Titanium-Based Metal–Organic Framework For Tandem Metallaphotocatalysis, ACS Appl. Mater. Interfaces, 2024, 16, 33371–33378. DOI: 10.1021/acsami.4c03651

S. M. Vornholt, Z. Chen, J. Hofmann, and K. W. Chapman, Node Distortions in UiO-66 Inform Negative Thermal Expansion Mechanisms: Kinetic Effects, Frustration, and Lattice Hysteresis, J. Am. Chem. Soc., 2024, 146, 16977–16981. DOI: 10.1021/jacs.4c05313

K. M. Fahy, F. Sha, S. Reischauer, S. Lee, T.-Y. Tai, and O. K. Farha, Role of Metal–Organic Framework Topology on Thermodynamics of Polyoxometalate Encapsulation, ACS Appl. Mater. Interfaces, 2024, 16, 30296–30305. DOI: 10.1021/acsami.4c05016

X. Wang, F. Sha, H. Xie, Z. Zengcai, K. B. Idrees, Q. Xu, Y. Liu, L. S. Cho, J. Xiao, K. O. Kirlikovali, J. Ren, J. M. Notestein, and O. K. Farha, Unveiling Synergetic Photocatalytic Activity from Heterometallic Ti/Ce Clusters, ACS Appl. Mater. Interfaces, 2024, 16, 30020–30030. DOI: 10.1021/acsami.4c02961

X. Wang, H. Xie, D. Sengupta, F. Sha, K.-i. Otake, Y. Chen, K. B. Idrees, K. O. Kirlikovali, F. A. Son, M. Wang, J. Ren, J. M. Notestein, S. Kitagawa, and O. K. Farha, Precise Modulation of CO₂ Sorption in Ti₈Ce₂–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility, J. Am. Chem. Soc., 2024, 146, 15130–15142. DOI: 10.1021/jacs.4c01092

L. Wang and J. S. Anderson, Redox Chemistry Mediated Control of Morphology and Properties in Electrically Conductive Coordination Polymers: Opportunities and Challenges, Chem. Mater., 2024, 36, 3999–4010. DOI: 10.1021/acs.chemmater.4c00101

M. A. Khoshooei, X. Wang, G. Vitale, F. Formalik, K. O. Kirlikovali, R. Q. Snurr, P. Pereira-Almao, and O. K. Farha, An Active, Stable Cubic Molybdenum Carbide Catalyst for the High-Temperature Reverse Water-Gas Shift Reaction, Science, 2024, 384, 540–546. DOI: 10.1126/science.adl1260

F. Fasulo, A. Mitra, A. B. Muñoz-García, M. Pavone, and L. Gagliardi, Unveiling the Role of Surface Ir-Oxo Species in O₂ Evolution at IrO₂ Electrocatalysts via Embedded Cluster Multireference Calculations, J. Phys. Chem. C, 2024, 128, 7343–7351. DOI: 10.1021/acs.jpcc.4c01045

W. J. Shaw, M. K. Kidder, S. R. Bare, et al., A US Perspective on Closing the Carbon Cycle to Defossilize Difficult-to-Electrify Segments of our Economy, Nat. Rev. Chem., 2024, 8, 376–400. DOI: 10.1038/s41570-024-00587-1

N. Jiang, A. Darù, Š. Kunstelj, J. G. Vitillo, M. E. Czaikowski, A. S. Filatov, A. Wuttig, L. Gagliardi, and J. S. Anderson, Catalytic, Spectroscopic, and Theoretical Studies of Fe₄S₄-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis, J. Am. Chem. Soc., 2024, 146, 12243–12252. DOI: 10.1021/jacs.4c03726

L. Wang, A. Daru, B. Jangid, J.-H. Chen, N. Jiang, S. N. Patel, L. Gagliardi, and J. S. Anderson, Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework, J. Am. Chem. Soc., 2024, 146, 12063–12073. DOI: 10.1021/jacs.4c01860

C. S. Smoljan, F. Sha, P. Campitelli, H. Xie, M. A. Eddaoudi, M. R. Mian, C. D. Nicola, K. O. Kirlikovali, R. Q. Snurr, and O. K. Farha, Constraining Flexibility in the MIL-88 Topology through Integration of 3-Dimensional Linkers, Cryst. Growth Des., 2024, 24, 3941–3948. DOI: 10.1021/acs.cgd.4c00287

Z. Chen, S. M. G. Rabbani, Q. Liu, W. Bi, J. Duan, Z. Lu, N. M. Schweitzer, R. B. Getman, J. T. Hupp, and K. W. Chapman, Atomically Precise Single-Site Catalysts via Exsolution in a Polyoxometalate–Metal–Organic-Framework Architecture, J. Am. Chem. Soc., 2024, 146, 7950–7955. DOI: 10.1021/jacs.4c00523

M. E. Czaikowski, S. W. Anferov, and J. S. Anderson, Metal-Ligand Cooperativity in Chemical Electrosynthesis, Chem Catal., 2024, 4, 100922. DOI: 10.1016/j.checat.2024.100922

H. Li, M. M. Kermani, A. Ottochian, O. Crescenzi, B. G. Janesko, D. G. Truhlar, G. Scalmani, M. J. Frisch, I. Ciofini, and C. Adamo, Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?, J. Am. Chem. Soc., 2024, 146, 6721–6732. DOI: 10.1021/jacs.3c12713

S. Lee, H. Xie, Z. Chen, M. R. Mian, A. Gómez-Torres, Z. H. Syed, S. Reischauer, K. W. Chapman, M. Delferro, and O. K. Farha, Metal–Organic Frameworks as a Tunable Platform to Deconvolute Stereoelectronic Effects on the Catalytic Activity of Thioanisole Oxidation, J. Am. Chem. Soc., 2024, 146, 3955–3962. DOI: 10.1021/jacs.3c11809

D. S. King, F. Wang, J. B. Gerken, C. A. Gaggioli, I. A. Guzei, Y. J. Kim, S. S. Stahl, and L. Gagliardi, Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions, Comput. Phys. Commun., 2024, 146, 3521–3530. DOI: 10.1021/jacs.3c13649

H. Lin, Y. Zhang, S. Pezeshki, A. W. Duster, B. Wang, X.-P. Wu, S.-W. Zheng, L. Gagliardi, and D. G. Truhlar, QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations, Comput. Phys. Commun., 2024, 295, 108987. DOI: 10.1016/j.cpc.2023.108987

J. G. Vitillo, M. Choudhary, M. C. Simons, L. Gagliardi, and A. Bhan, Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks, J. Phys. Chem. C, 2023, 127, 23246–23257. DOI: 10.1021/acs.jpcc.3c06423

A. Ritchhart, Z. Chen, A. Behera, I.-R. Jeon, K. W. Chapman, S. Vaikuntanathan, and J. S. Anderson, Cluster-Spin-Glass Magnetic Behavior and Morphology in the Coordination Polymer Alloys Fe_yCo₁–_yBTT, J. Am. Chem. Soc., 2023, 145, 24089–24097. DOI: 10.1021/jacs.3c07527

G. Li Manni, I. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. Bokarev, R. Broer, R. Cacciari, P. Calio, R. Carlson, R. Couto, L. Cerdán, L. Chibotaru, N. Chilton, J. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. Daoud, N. Dattani, P. Decleva, C. Graaf, M. Delcey, L. De Vico, W. Dobrautz, S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. Hennefarth, M. Hermes, C. Hoyer, M. Huix-Rotllant, V. Jaiswal, A. Kaiser, D. Kaliakin, M. Khamesian, D. King, V. Kochetov, M. Krośnicki, A. Kumaar, E. Larsson, S. Lehtola, M. Lepetit, H. Lischka, P. Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. Nguyen, Y. Nishimoto, M. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. Safari, A. Sánchez-Mansilla, A. Sand, I. Schapiro, T. Scott, J. Segarra-Martí, F. Segatta, D. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. Staab, T. Straatsma, L. Sørensen, B. Tenorio, D. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. Voß, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. Zobel, and R. Lindh, The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, J. Chem. Theory Comput., 2023, 19, 6933–6991. DOI: 10.1021/acs.jctc.3c00182

Y. Yang, S. Kanchanakungwankul, S. Bhaumik, Q. Ma, S. Ahn, D. G. Truhlar, and J. T. Hupp, Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation, J. Am. Chem. Soc., 2023, 145, 22019–22030. DOI: 10.1021/jacs.3c06981

I. Choudhuri, J. Ye, and D. G. Truhlar, Computational Quantum Chemistry of Metal–Organic Frameworks, Chem. Phys. Rev., 2023, 4, 031304. DOI: 10.1063/5.0153656

F. Chen, S. Kim, D. Barpaga, J. L. Fulton, R. R. Motkuri, O. Y. Gutiérrez, D. M. Camaioni, and J. A. Lercher, Activity of Brønsted Acid Sites in UiO-66 for Cyclohexanol Dehydration, Top Catal., 2023, 66, 1196–1201. DOI: 10.1007/s11244-023-01830-7

N. Dohrmann, D. S. King, C. A. Gaggioli, and L. Gagliardi, Challenge of Small Energy Differences in Metal–Organic Framework Reactivity, J. Phys. Chem. C, 2023, 127, 16891–16900. DOI: 10.1021/acs.jpcc.3c03888

M. M. Kermani and D. G. Truhlar, Reproducibility of calculations on Li species with correlation-consistent basis sets, Chem. Phys. Lett., 2023, 825, 140575. DOI: 10.1016/j.cplett.2023.140575

M. M. Kermani, H. Li, A. Ottochian, O. Crescenzi, B. G. Janesko, G. Scalmani, M. J. Frisch, I. Ciofini, C. Adamo, and D. G. Truhlar, Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules, J. Phys. Chem. Lett., 2023, 14, 6522–6531. DOI: 10.1021/acs.jpclett.3c01309

B. Yeh, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez Tinoco, J. A. Lercher, L. Gagliardi, and A. Bhan, Validation of the Cossee–Arlman mechanism for propylene oligomerization on Ni/UiO-66, Catal. Sci. Technol., 2023, 13, 4213–4222. DOI: 10.1039/D3CY00570D

J. Vitillo, C. Lu, A. Bhan, and L. Gagliardi, Comparing the Reaction Profiles of Single Iron Catalytic Sites in Enzymes and in Reticular Frameworks for Methane-to-Methanol Oxidation, Cell Rep. Phys. Sci., 2023, 4, 101422. DOI: 10.1016/j.xcrp.2023.101422

Q. Wang, J. Duan, T. Goetjen, J. Hupp, and J. Notestein, Bimetallic NiCu catalysts supported on a Metal-Organic framework for Non-oxidative ethanol dehydrogenation, J. Catal., 2023, 422, 86–98. DOI: 10.1016/j.jcat.2023.04.007

L. Wang, A. Sarkar, G. Grocke, D. Laorenza, B. Cheng, A. Ritchhart, A. Filatov, S. Patel, L. Gagliardi, and J. Anderson, Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States, J. Am. Chem. Soc, 2023, 145, 8486–8497. DOI: 10.1021/jacs.3c00495

Z. Chen, M. Beauvais, and K. Chapman, Pair distribution function analysis of discrete nanomaterials in PDFgui, J. Appl. Crystallogr., 2023, 56, 328–337. DOI: 10.1107/S1600576723000237

K. E. McCullough, D. S. King, S. P. Chheda, M. S. Ferrandon, T. A. Goetjen, Z. H. Syed, T. R. Graham, N. M. Washton, O. K. Farha, L. Gagliardi, and M. Delferro, High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design, ACS Cent. Sci., 2023, 9, 266–276. DOI: 10.1021/acscentsci.2c01422

S. P. Vicchio, Z. Chen, K. W. Chapman, and R. B. Getman, Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal–Organic Framework NU-1000, J. Am. Chem. Soc., 2023, 145, 2852–2859. DOI: 10.1021/jacs.2c10554

L. Löbbert, S. Chheda, J. Zheng, N. Khetrapal, J. Schmid, R. Zhao, C. A. Gaggioli, D. M. Camaioni, R. Bermejo-Deval, O. Y. Gutiérrez, Y. Liu, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes, J. Am. Chem. Soc., 2023, 145, 1407–1422. DOI: 10.1021/jacs.2c12192

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, 268–276. DOI: 10.1021/jacs.2c09877

Y. Liu, C. Zhang, Z. Liu, D. G. Truhlar, Y. Wang, and X. He, Supervised Learning of a Chemistry Functional with Damped Dispersion, Nat. Comput. Sci., 2023, 3, 48–58. DOI: 10.1038/s43588-022-00371-5

J. Xie, S. Ewing, J.-N. Boyn, A. S. Filatov, B. Cheng, T. Ma, G. L. Grocke, N. Zhao, R. Itani, X. Sun, H. Cho, Z. Chen, K. W. Chapman, S. N. Patel, D. V. Talapin, J. Park, D. A. Mazziotti, and J. S. Anderson, Intrinsic glassy-metallic transport in an amorphous coordination polymer, Nature, 2022, 611, 479–484. DOI: 10.1038/s41586-022-05261-4

K. E. Hicks, A. T. Y. Wolek, O. K. Farha, and J M. Notestein, The Dependence of Olefin Hydrogenation and Isomerization Rates on Zirconium Metal–Organic Framework Structure, ACS Catal., 2022, 12, 13671–13680. DOI: 10.1021/acscatal.2c04303

Q. Liu, Z. Chen, H. Shabbir, J. Duan, W. Bi, Z. Lu, N. Schweitzer, S. Alayoglu, S. Goswami, K. W. Chapman, R. B. Getman, Q. Wang, J. M. Notestein, and J. T. Hupp, Presentation of gas-phase-reactant-accessible single-rhodium-atom catalysts for CO oxidation, via MOF confinement of an Anderson polyoxometalate, J. Mater. Chem. A, 2022, 10, 18226–18234. DOI: 10.1039/D2TA03975C

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, 16883–16897. DOI: 10.1021/jacs.2c05290

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, 11177–11189. DOI: 10.1021/acscatal.2c01631