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Publications

Found 65 Results
Publication
65

Exploring Atomic-Scale Interactions at the Interface of Reducible Oxide and Ruthenium Nanocatalyst for Ammonia Decomposition

M. Kim, H. Choi, J. Park, J. Liu, S. Kim, K. Koo, V. P. Dravid, D. Whang, S. Li, and J. T. Hupp, Exploring Atomic-Scale Interactions at the Interface of Reducible Oxide and Ruthenium Nanocatalyst for Ammonia Decomposition, ACS Materials Lett., 2025, 7, 2498–2505. DOI: 10.1021/acsmaterialslett.5c00366

Publication
64

Extreme Ultraviolet and Beyond Extreme Ultraviolet Lithography using Amorphous Zeolitic Imidazolate Resists Deposited by Atomic/Molecular Layer Deposition

K. E Waltz, X. Zhou, X. Krull, S. Singh, E. Mattson, Y. Miao, M. Hettermann, T. Grodt, Q. Zhang, H. Im, B. Lüttgenau, L. Doyle, A. Kraetz, M. Beutner, S. B. Clendenning, D. H. Fairbrother, J. T. Hupp, P. Naulleau, L. Rooney, O. Kostko, and M. Tsapatsis, Extreme Ultraviolet and Beyond Extreme Ultraviolet Lithography using Amorphous Zeolitic Imidazolate Resists Deposited by Atomic/Molecular Layer Deposition, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-s1n4s

Publication
63

Cross-Aldol Condensation on Missing Linker Sites of Metal–Organic Framework UiO-66

R. Zhao, T. R. Scott, J. Schmid, L. Löbbert, R. Bermejo-Deval, Y. Liu, L. Gagliardi, M. Neurock, and J. A. Lercher, Cross-Aldol Condensation on Missing Linker Sites of Metal–Organic Framework UiO-66, Journal of Catalysis, 2025, 448, 116204. DOI: 10.1016/j.jcat.2025.116204

Publication
62

Symmetry is the Key to the Design of Reticular Frameworks

A. Darù, J. Anderson, D. Proserpio, and L. Gagliardi, Symmetry is the key to the design of reticular frameworks, Adv. Mater., 2025, 2414617. DOI: 10.1002/adma.202414617

Publication
61

Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks

J. Mao, N. Jiang, A. Darù, A.S. Filatov, J. E. Burch, J. Hofmann, S. M. Vornholt, K. W. Chapman, J. S. Anderson, and A. L. Ferguson, Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks, J. Am. Chem. Soc., accepted 2025. DOI: 10.1021/jacs.4c16341

Publication
60

Water Clustering Modulates Activity and Enables Hydrogenated Product Formation during Carbon Monoxide Electroreduction in Aprotic Media

H. Fejzić, R. J. Kumar, R. J. Gomes, L. He, T. J. Houser, J. Kim, N. Molten, and C. V. Amanchukwu, Water Clustering Modulates Activity and Enables Hydrogenated Product Formation during Carbon Monoxide Electroreduction in Aprotic Media, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-pq2kg

Publication
59

Extension of Solvent-Assisted Linker Exchange to Supported Metal–Organic Framework Thin Films

X. Krull, C. Tyler, M. Neurock, and J. T. Hupp, Extension of Solvent-Assisted Linker Exchange to Supported Metal–Organic Framework Thin Films, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-1hft4

Publication
58

Metal-Organic Frameworks at the Edge of Stability: Mediating Node Distortion to Access Metastable Nanoparticle Polymorphs

Z. Chen, S. M. Vornholt, J. T. Bryant, F. Uribe-Romo, and K. W. Chapman, Metal-Organic Frameworks at the Edge of Stability: Mediating Node Distortion to Access Metastable Nanoparticle Polymorphs, Angewandte Chemie, 2025. DOI: 10.1002/anie.202501813

Publication
57

MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow

X. Yan, N. Hudson, H. Park, D. Grzenda, J. G. Pauloski, M. Schwarting, H. Pan, H. Harb, S. Foreman, C. Knight, T. Gibbs, K. Chard, S. Chaudhuri, E. Tajkhorshid, I. Foster, M. Moosavi, L. Ward, and E. A. Huerta, MOFA: Discovering Materials for Carbon Capture with a GenAI- and Simulation-Based Workflow, arXiv, 2025. DOI: 10.48550/arXiv.2501.10651

Publication
56

Versatile Sulfidation of a Metal-Organic Framework Via Heterolytic Splitting of Organo Sulfides at Distorted Zr-Nodes

Q. Wang, S. M. Vornholt, P. Melix, F. Formalik, Z. Chen, L. M. Tufaro, J. Liu, B. V. Kramar, Z. Wang, L. X. Chen, R. Q. Snurr, K. W. Chapman, J. M. Notestein, and J. T. Hupp, Versatile Sulfidation of a Metal-Organic Framework Via Heterolytic Splitting of Organo Sulfides at Distorted Zr-Nodes, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2023-z007q-v2

Publication
55

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

M. Mandal, M. R. Hermes, F. Berger, J. Sauer, and L. Gagliardi, Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-4r3vx

Publication
54

Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster

S. M. Gulam Rabbani, Z. Chen, J. Sui, J. T. Hupp, K. Chapman, and R. Getman, Elucidating the Geometric and Electronic Structure of a Fully Sulfided Analog of an Anderson Polyoxomolybdate Cluster, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-t5d50

Publication
53

Low-Temperature Oxidation of Simulated Diesel Exhaust Catalyzed by Polyoxovanadate Clusters Stabilized in the Metal-Organic Framework NU-1000

Q. Liu, Z. Hou, Y. Yu, Z. Chen, Y. Huang, C. Wu, H. Yang, W. Bi, K. Chapman, and J. T. Hupp, Low-Temperature Oxidation of Simulated Diesel Exhaust Catalyzed by Polyoxovanadate Clusters Stabilized in the Metal-Organic Framework NU-1000, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-f87x3-v2

Publication
52

Selective Chemical Looping Combustion of Acetylene in Ethylene-Rich Streams

M. Jacob, H. Nguyen, R. Raj, J. Garcia-Barriocanal, J. Hong, J. E. Perez-Aguilar, A. S. Hoffman, K. A. Mkhoyan, S. R. Bare, M. Neurock, and A. Bhan, Selective Chemical Looping Combustion of Acetylene in Ethylene-Rich Streams, Science, 2025, 387, 744–749. DOI:10.1126/science.ads3181

Publication
51

Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling

Y. Jin, Y. Xu, J. S. García Sánchez, G. R. Pérez-Lemus, P. F. Zubieta Rico, M. Delferro, and J. J. de Pablo, Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling, ChemRxiv, 2025. DOI: 10.26434/chemrxiv-2025-6wnm2

Publication
50

Long Molecular Wires and the Auto-ionization of Water

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

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49

A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning

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

Publication
48

Integrated CO2 Capture and Conversion by a Robust Cu(I)-Based Metal–Organic Framework

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

Publication
47

Electrochemically Determined and Structurally Justified Thermochemistry of H atom Transfer on Ti-Oxo Nodes of the Colloidal Metal–Organic Framework Ti-MIL-125

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

Publication
46

Advancements in Cerium/Titanium Metal-Organic Frameworks: Unparalleled Stability in CO Oxidation

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

Publication
45

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, 146, 20584–20593. DOI: 10.1021/jacs.4c01776

Publication
44

A Titanium-Based Metal–Organic Framework For Tandem Metallaphotocatalysis

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

Publication
43

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

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42

Role of Metal–Organic Framework Topology on Thermodynamics of Polyoxometalate Encapsulation

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

Publication
41

Unveiling Synergetic Photocatalytic Activity from Heterometallic Ti/Ce Clusters

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

Publication
40

Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility

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

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39

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

Publication
38

Redox Chemistry Mediated Control of Morphology and Properties in Electrically Conductive Coordination Polymers: Opportunities and Challenges

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

Publication
37

An Active, Stable Cubic Molybdenum Carbide Catalyst for the High-Temperature Reverse Water-Gas Shift Reaction

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

Publication
36

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

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35

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

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34

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

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33

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

Publication
32

Constraining Flexibility in the MIL-88 Topology through Integration of 3-Dimensional Linkers

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

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31

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

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30

Metal-Ligand Cooperativity in Chemical Electrosynthesis

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

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29

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

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28

Metal–Organic Frameworks as a Tunable Platform to Deconvolute Stereoelectronic Effects on the Catalytic Activity of Thioanisole Oxidation

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

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27

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

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26

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

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25

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

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24

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 FeyCo1yBTT, J. Am. Chem. Soc., 2023, 145, 24089–24097. DOI: 10.1021/jacs.3c07527

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23

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

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22

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

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21

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

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20

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

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19

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

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18

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

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17

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

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16

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