Publications
38
Competitive Valerate Binding Enables RuO2-Mediated Butene Electrosynthesis in Water
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, Accepted. DOI: 10.1021/jacs.4c01776
37
Node Distortions in UiO-66 Inform Negative Thermal Expansion Mechanisms: Kinetic Effects, Frustration, and Lattice Hysteresis
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
36
A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy
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
35
Deep Learning for Molecular Orbitals
D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, and L. Gagliardi, Deep Learning for Molecular Orbitals, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-cvhtp
34
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
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
33
Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis
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
32
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework
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
31
Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations
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
30
Atomically Precise Single-Site Catalysts via Exsolution in a Polyoxometalate–Metal–Organic-Framework Architecture
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
29
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions
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
28
QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations
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
27
Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks
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
26
Cluster-Spin-Glass Magnetic Behavior and Morphology in the Coordination Polymer Alloys FeyCo1–yBTT
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 FeyCo1–yBTT, J. Am. Chem. Soc., 2023, 145, 24089–24097. DOI: 10.1021/jacs.3c07527
25
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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
24
Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation
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
23
Computational Quantum Chemistry of Metal–Organic Frameworks
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
22
Activity of Brønsted Acid Sites in UiO-66 for Cyclohexanol Dehydration
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
21
Challenge of Small Energy Differences in Metal–Organic Framework Reactivity
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
20
Reproducibility of calculations on Li species with correlation-consistent basis sets
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
19
Barrier Heights for Diels-Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules
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
18
Validation of the Cossee–Arlman mechanism for propylene oligomerization on Ni/UiO-66
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
17
Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation
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
16
Bimetallic NiCu catalysts supported on a Metal-Organic framework for Non-oxidative ethanol dehydrogenation
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
15
Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States
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
14
Synthetic access to a framework-stabilized and fully sulfided analogue of an Anderson polyoxometalate that is catalytically competent for reduction reactions
J. Duan, H. Shabbir, Z. Chen, W. Bi, Q. Liu, J. Sui, L. Dordević, S. I. Stupp, K. Chapman, A. B. F. Martinson, A. Li, S. Goswami, R. D. Schaller, R. Getman, and J. T. Hupp, Synthetic access to a framework-stabilized and fully sulfided analogue of an Anderson polyoxometalate that is catalytically competent for reduction reactions, J. Am. Chem. Soc., 2023, 145, 7268–7277. DOI: 10.1021/jacs.2c12992
13
Pair distribution function analysis of discrete nanomaterials in PDFgui
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
12
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design
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
11
Structure and Magnetic Properties of Pseudo-1D Chromium Thiolate Coordination Polymers
A. Ritchhart, A. S. Filatov, I.-R. Jeon, and J. S. Anderson, Structure and Magnetic Properties of Pseudo-1D Chromium Thiolate Coordination Polymers, Inorg. Chem., 2023, 62, 2817–2825. DOI: 10.1021/acs.inorgchem.2c03991
10
Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal–Organic Framework NU-1000
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
9
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes
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
8
Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks
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
7
Supervised Learning of a Chemistry Functional with Damped Dispersion
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
6
Enhanced Catalytic Performance of a Ce/V Oxo Cluster through Confinement in Mesoporous SBA-15
X. Wang, Z. H. Syed, Z. Chen, J. D. Bazak, X. Gong, M. C. Wasson, N. M. Washton, K. W. Chapman, J. M. Notestein, and O. K. Farha, Enhanced Catalytic Performance of a Ce/V Oxo Cluster through Confinement in Mesoporous SBA-15, ACS Appl. Mater. Interfaces, 2022, 14, 52886–52893. DOI: 10.1021/acsami.2c15046
5
Intrinsic glassy-metallic transport in an amorphous coordination polymer
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
4
The Dependence of Olefin Hydrogenation and Isomerization Rates on Zirconium Metal–Organic Framework Structure
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
3
Presentation of gas-phase-reactant-accessible single-rhodium-atom catalysts for CO oxidation, via MOF confinement of an Anderson polyoxometalate
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
2
Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis
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
1
Dehydrogenation of Propane and n-Butane Catalyzed by Isolated PtZn4 Sites Supported on Self-Pillared Zeolite Pentasil Nanosheets
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