Skip to main content

Publications

Found 29 Results
Publication
29

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, Article ASAP, DOI: 10.1021/acs.jpcc.4c01045

Publication
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

Publication
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

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

Publication
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

Publication
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

Publication
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

Publication
22

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

Publication
21

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

Publication
20

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

Publication
19

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

Publication
18

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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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

Publication
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