Publications
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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 FeyCo1–yBTT, J. Am. Chem. Soc., 2023, 145, 24089–24097. DOI: 10.1021/jacs.3c07527
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
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
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
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
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
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
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
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