Skip to main content

Publications

Found 15 Results
Publication
15

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, Article ASAP, DOI: 10.1021/acs.jpcc.3c03888

Publication
14

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, Chemical Physics Letters, 2023, Article ASAP, DOI: 10.1016/j.cplett.2023.140575.

Publication
13

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, Journal of Physical Chemistry Letters, 2023, Article ASAP, DOI: 10.1021/acs.jpclett.3c01309.

Publication
12

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
11

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 Reports Phy. Science, 2023, 4, 2666-3864, DOI: 10.1016/ j.xcrp.2023.101422

Publication
10

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, Article ASAP, DOI: 10.1021/acs.jctc.3c00182

Publication
9

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, ChemRxiv2023, ASAP. DOI: 10.26434/chemrxiv-2022-4rxz5-v2

Publication
8

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, Article ASAP, DOI: 10.1021/jacs.3c00495

Publication
7

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
6

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
5

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
4

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
3

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., 2022, 145, 268–276. DOI: 10.1021/jacs.2c09877

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