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Found 28 Results
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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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