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Author

  • Laura Gagliardi
2015

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., 2015, In : Theoretical Chemistry Accounts. 134, 1, 1590.

Research output: Contribution to journalArticle

6 Scopus citations
2017

Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems

Gagliardi, L., Truhlar, D. G., Manni, G. L., Carlson, R. K., Hoyer, C. E. & Bao, J. L., Jan 1 2017, In : Accounts of Chemical Research. 50, 1, p. 66-73 8 p.

Research output: Contribution to journalArticle

98 Scopus citations
2012

Multi-configurational quantum chemical studies of the Tc 2X 8 n- (X = Cl, Br; N = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3 -)

Poineau, F., Forster, P. M., Todorova, T. K., Gagliardi, L., Sattelberger, A. P. & Czerwinski, K. R., Mar 14 2012, In : Dalton Transactions. 41, 10, p. 2869-2872 4 p.

Research output: Contribution to journalArticle

12 Scopus citations
2017
15 Scopus citations
2019

Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

Research output: Contribution to journalArticle

10 Scopus citations
2018

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

14 Scopus citations
2015

Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit

Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Dec 16 2015, In : Journal of the American Chemical Society. 137, 49, p. 15354-15357 4 p.

Research output: Contribution to journalArticle

7 Scopus citations
2018

Self-Interaction Error in Density Functional Theory: An Appraisal

Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In : Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

Research output: Contribution to journalArticle

39 Scopus citations
2014

Unusual structure, bonding and properties in a californium borate

Polinski, M. J., Garner, E. B., Maurice, R., Planas, N., Stritzinger, J. T., Parker, T. G., Cross, J. N., Green, T. D., Alekseev, E. V., Van Cleve, S. M., Depmeier, W., Gagliardi, L., Shatruk, M., Knappenberger, K. L., Liu, G., Skanthakumar, S., Soderholm, L., Dixon, D. A. & Albrecht-Schmitt, T. E., May 2014, In : Nature Chemistry. 6, 5, p. 387-392 6 p.

Research output: Contribution to journalArticle

67 Scopus citations
2019

Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes

Moore, J. T., Chatterjee, S., Tarrago, M., Clouston, L. J., Sproules, S., Bill, E., Bernales, V., Gagliardi, L., Ye, S., Lancaster, K. M. & Lu, C. C., May 6 2019, In : Inorganic chemistry. 58, 9, p. 6199-6214 16 p.

Research output: Contribution to journalArticle

Open Access
7 Scopus citations
2018

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In : Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journalArticle

31 Scopus citations

Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

Desai, S. P., Ye, J., Zheng, J., Ferrandon, M. S., Webber, T. E., Platero-Prats, A. E., Duan, J., Garcia-Holley, P., Camaioni, D. M., Chapman, K. W., Delferro, M., Farha, O. K., Fulton, J. L., Gagliardi, L., Lercher, J. A., Penn, L., Stein, A. & Lu, C. C., Nov 14 2018, In : Journal of the American Chemical Society. 140, 45, p. 15309-15318 10 p.

Research output: Contribution to journalArticle

22 Scopus citations
2019
20 Scopus citations
2018
Open Access
3 Scopus citations

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In : Catalysis Today. 312, p. 149-157 9 p.

Research output: Contribution to journalArticle

Open Access
4 Scopus citations

C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journalArticle

13 Scopus citations
Open Access
14 Scopus citations

Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In : Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

Research output: Contribution to journalArticle

67 Scopus citations
2017
Open Access
18 Scopus citations

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Ongari, D., Tiana, D., Stoneburner, S. J., Gagliardi, L. & Smit, B., Jul 20 2017, In : Journal of Physical Chemistry C. 121, 28, p. 15135-15144 10 p.

Research output: Contribution to journalArticle

Open Access
10 Scopus citations
2018

Transition states of spin-forbidden reactions

Yang, B., Gagliardi, L. & Truhlar, D. G., 2018, In : Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

Research output: Contribution to journalArticle

13 Scopus citations

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

4 Scopus citations
2015

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes?

Carlson, R. K., Odoh, S. O., Tereniak, S. J., Lu, C. C. & Gagliardi, L., Sep 8 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4093-4101 9 p.

Research output: Contribution to journalArticle

13 Scopus citations
2016

Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Yang, D., Odoh, S. O., Borycz, J., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jan 4 2016, In : ACS Catalysis. 6, 1, p. 235-247 13 p.

Research output: Contribution to journalArticle

98 Scopus citations

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez. Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. Å., Müller, T., Nenov, A., Olivucci, M. & 18 others, Pedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V. P., Weingart, O., Zapata, F. & Lindh, R., Feb 15 2016, In : Journal of Computational Chemistry. 37, 5, p. 506-541 36 p.

Research output: Contribution to journalArticle

779 Scopus citations

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Noh, H., Cui, Y., Peters, A. W., Pahls, D. R., Ortuno, M. A., Vermeulen, N. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Nov 9 2016, In : Journal of the American Chemical Society. 138, 44, p. 14720-14726 7 p.

Research output: Contribution to journalArticle

126 Scopus citations
2017

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Open Access
123 Scopus citations
2015

Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping

Eisenhart, R. J., Rudd, P. A., Planas, N., Boyce, D. W., Carlson, R. K., Tolman, W. B., Bill, E., Gagliardi, L. & Lu, C. C., Aug 3 2015, In : Inorganic chemistry. 54, 15, p. 7579-7592 14 p.

Research output: Contribution to journalArticle

30 Scopus citations
2016

A precise and scalable post-modification of mesoporous metal-organic framework NU-1000 via atomic layer deposition

Kim, I. S., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jan 1 2016, Atomic Layer Deposition Applications 12. Roozeboom, F., Elam, J. W., Dendooven, J., van der Straten, O., De Gendt, S., Liu, C. & Huffman, C. (eds.). 6 ed. Electrochemical Society Inc., p. 93-99 7 p. (ECS Transactions; vol. 75, no. 6).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Scopus citations
2011

Combined triple and double bonds to uranium: The N≡U=N-H uranimine nitride molecule prepared in solid argon

Wang, X., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Apr 18 2011, In : Inorganic Chemistry. 50, 8, p. 3826-3831 6 p.

Research output: Contribution to journalArticle

32 Scopus citations

How accurate are electronic structure methods for actinoid chemistry?

Averkiev, B. B., Mantina, M., Valero, R., Infante, I., Kovacs, A., Truhlar, D. G. & Gagliardi, L., Jun 2011, In : Theoretical Chemistry Accounts. 129, 3-5, p. 657-666 10 p.

Research output: Contribution to journalArticle

54 Scopus citations
2015
18 Scopus citations
2011

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

Vlaisavljevich, B., Mirõ, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 18 2011, In : Chemistry - A European Journal. 17, 30, p. 8424-8433 10 p.

Research output: Contribution to journalArticle

77 Scopus citations
2012

Computational insights into uranium complexes supported by redox-active α-diimine ligands

Manni, G. L., Walensky, J. R., Kraft, S. J., Forrest, W. P., Pérez, L. M., Hall, M. B., Gagliardi, L. & Bart, S. C., Feb 20 2012, In : Inorganic chemistry. 51, 4, p. 2058-2064 7 p.

Research output: Contribution to journalArticle

18 Scopus citations
2016

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2012

A combined spectroscopic and computational study of a high-spin S = 7/2 diiron complex with a short iron-iron bond

Zall, C. M., Zherebetskyy, D., Dzubak, A. L., Bill, E., Gagliardi, L. & Lu, C. C., Jan 2 2012, In : Inorganic Chemistry. 51, 1, p. 728-736 9 p.

Research output: Contribution to journalArticle

31 Scopus citations

Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L. & Cramer, C. J., Aug 20 2012, In : Inorganic Chemistry. 51, 16, p. 8784-8790 7 p.

Research output: Contribution to journalArticle

31 Scopus citations
2019

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. J. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.

Research output: Contribution to journalReview article

13 Scopus citations

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S. S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

3 Scopus citations
2017

Catalysis in MOFs: General discussion

Carraro, F., Chapman, K., Chen, Z., Dincǎ, M., Easun, T., Eddaoudi, M., Farha, O., Forgan, R., Gagliardi, L., Haase, F., Harris, D., Kitagawa, S., Knichal, J., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W., Lloyd, G., Long, J. R. & 15 others, Lu, C., Ma, S., McHugh, L., Perez, J. P. H., Ranocchiari, M., Rosi, N., Rosseinsky, M., Ryder, M. R., Ting, V., Van Der Veen, M., Van Der Voort, P., Volkmer, D., Walsh, A., Woods, D. & Yaghi, O. M., 2017, In : Faraday Discussions. 201, p. 369-394 26 p.

Research output: Contribution to journalComment/debate

5 Scopus citations
2018

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4 -

Sharma, P., Truhlar, D. G. & Gagliardi, L., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124305.

Research output: Contribution to journalArticle

8 Scopus citations
2019

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework

Simons, M. C., Vitillo, J. G., Babucci, M., Hoffman, A. S., Boubnov, A., Beauvais, M. L., Chen, Z., Cramer, C. J., Chapman, K. W., Bare, S. R., Gates, B. C., Lu, C. C., Gagliardi, L. & Bhan, A., Nov 13 2019, In : Journal of the American Chemical Society. 141, 45, p. 18142-18151 10 p.

Research output: Contribution to journalArticle

8 Scopus citations

Tuning the Properties of Zr 6 O 8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

Wei, R., Gaggioli, C. A., Li, G., Islamoglu, T., Zhang, Z., Yu, P., Farha, O. K., Cramer, C. J., Gagliardi, L., Yang, D. & Gates, B. C., Mar 12 2019, In : Chemistry of Materials. 31, 5, p. 1655-1663 9 p.

Research output: Contribution to journalArticle

11 Scopus citations
2014

Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

Tereniak, S. J., Carlson, R. K., Clouston, L. J., Young, V. G., Bill, E., Maurice, R., Chen, Y. S., Kim, H. J., Gagliardi, L. & Lu, C. C., Feb 5 2014, In : Journal of the American Chemical Society. 136, 5, p. 1842-1855 14 p.

Research output: Contribution to journalArticle

63 Scopus citations
2016

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Borycz, J., Paier, J., Verma, P., Darago, L. E., Xiao, D. J., Truhlar, D. G., Long, J. R. & Gagliardi, L., May 16 2016, In : Inorganic chemistry. 55, 10, p. 4924-4934 11 p.

Research output: Contribution to journalArticle

7 Scopus citations

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7

Odoh, S. O., Shamblin, J., Colla, C. A., Hickam, S., Lobeck, H. L., Lopez, R. A. K., Olds, T., Szymanowski, J. E. S., Sigmon, G. E., Neuefeind, J., Casey, W. H., Lang, M., Gagliardi, L. & Burns, P. C., Apr 18 2016, In : Inorganic chemistry. 55, 7, p. 3541-3546 6 p.

Research output: Contribution to journalArticle

Open Access
28 Scopus citations
2015

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Vlaisavljevich, B., Odoh, S. O., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., Jun 15 2015, In : Chemical Science. 6, 9, p. 5177-5185 9 p.

Research output: Contribution to journalArticle

27 Scopus citations
2020

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

Pratik, S. M., Gagliardi, L. & Cramer, C. J., Jan 23 2020, In : Journal of Physical Chemistry C. 124, 3, p. 1878-1887 10 p.

Research output: Contribution to journalArticle

2 Scopus citations

Insights into the Structure-Activity Relationships in Metal-Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation

Wang, X., Zhang, X., Pandharkar, R., Lyu, J., Ray, D., Yang, Y., Kato, S., Liu, J., Wasson, M. C., Islamoglu, T., Li, Z., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Farha, O. K., 2020, (Accepted/In press) In : ACS Catalysis. p. 8995-9005 11 p.

Research output: Contribution to journalArticle

2019

On-Top Ratio for Atoms and Molecules

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., May 5 2019, In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

1 Scopus citations