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Author

  • Laura Gagliardi
2011

Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2

Wang, X., Andrews, L., Ma, D., Gagliardi, L., Gonçalves, A. P., Pereira, C. C. L., Marçalo, J., Godart, C. & Villeroy, B., Jun 28 2011, In : Journal of Chemical Physics. 134, 24, 244313.

Research output: Contribution to journalArticle

27 Scopus citations
2019
10 Scopus citations
2011

The study of actinide chemistry with multiconfigurational quantum chemical methods

Gagliardi, L., Nov 5 2011, In : International Journal of Quantum Chemistry. 111, 13, p. 3302-3306 5 p.

Research output: Contribution to journalReview article

10 Scopus citations

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., 2011, In : Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

Research output: Contribution to journalArticle

18 Scopus citations

The generalized active space concept in multiconfigurational self-consistent field methods

Ma, D., Li Manni, G. & Gagliardi, L., Jul 28 2011, In : Journal of Chemical Physics. 135, 4, 044128.

Research output: Contribution to journalArticle

136 Scopus citations
2012

Assessing metal-metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: A quantum chemical study comparing DFT and multireference methods

Li Manni, G., Dzubak, A. L., Mulla, A., Brogden, D. W., Berry, J. F. & Gagliardi, L., Feb 6 2012, In : Chemistry - A European Journal. 18, 6, p. 1737-1749 13 p.

Research output: Contribution to journalArticle

46 Scopus citations
2017

Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Bao, J. L., Wang, Y., He, X., Gagliardi, L. & Truhlar, D. G., Nov 16 2017, In : Journal of Physical Chemistry Letters. 8, 22, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

14 Scopus citations
2012

Uranium and thorium hydride complexes as multielectron reductants: A combined neutron diffraction and quantum chemical study

Grant, D. J., Stewart, T. J., Bau, R., Miller, K. A., Mason, S. A., Gutmann, M., McIntyre, G. J., Gagliardi, L. & Evans, W. J., Mar 19 2012, In : Inorganic chemistry. 51, 6, p. 3613-3624 12 p.

Research output: Contribution to journalArticle

25 Scopus citations
2019
Open Access
5 Scopus citations
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
2013

SplitGAS method for strong correlation and the challenging case of Cr 2

Li Manni, G., Ma, D., Aquilante, F., Olsen, J. & Gagliardi, L., Aug 13 2013, In : Journal of Chemical Theory and Computation. 9, 8, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

71 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

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

39 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
2017

A Bimetallic Nickel-Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride

Cammarota, R. C., Vollmer, M. V., Xie, J., Ye, J., Linehan, J. C., Burgess, S. A., Appel, A. M., Gagliardi, L. & Lu, C. C., Oct 11 2017, In : Journal of the American Chemical Society. 139, 40, p. 14244-14250 7 p.

Research output: Contribution to journalArticle

50 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
2020

Evidence of Alpha Radiolysis in the Formation of a Californium Nitrate Complex

Galley, S. S., Gaggioli, C. A., Zeller, M., Celis-Barros, C., Albrecht-Schmitt, T. E., Gagliardi, L. & Bart, S. C., Jul 22 2020, In : Chemistry - A European Journal. 26, 41, p. 8885-8888 4 p.

Research output: Contribution to journalArticle

1 Scopus citations
2012

Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study

Vlaisavljevich, B., Miró, P., Koballa, D., Todorova, T. K., Daly, S. R., Girolami, G. S., Cramer, C. J. & Gagliardi, L., Nov 8 2012, In : Journal of Physical Chemistry C. 116, 44, p. 23194-23200 7 p.

Research output: Contribution to journalArticle

12 Scopus citations
2019
2017

MOFs modeling and theory: General discussion

Addicoat, M., Butler, K., Farha, O., Gagliardi, L., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Li, J., Liu, X., Moggach, S., Ranocchiari, M., Sarkisov, L., Shevlin, S., Stassen, I., Svane, K., Volkmer, D., Walsh, A. & 2 others, Wilmer, C. & Yaghi, O. M., 2017, In : Faraday Discussions. 201, p. 233-245 13 p.

Research output: Contribution to journalComment/debate

1 Scopus citations
2012

Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters

Grant, D. J., Weng, Z., Jouffret, L. J., Burns, P. C. & Gagliardi, L., Jul 16 2012, In : Inorganic chemistry. 51, 14, p. 7801-7809 9 p.

Research output: Contribution to journalArticle

20 Scopus citations
2017

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, S., Andersen, A., Gagliardi, L., Cramer, C. J. & Govind, N., Sep 12 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4410-4420 11 p.

Research output: Contribution to journalArticle

Open Access
8 Scopus citations
2013

Infrared spectra and electronic structure calculations for the NUN(NN) 1-5 and NU(NN)1-6 complexes in solid argon

Andrews, L., Wang, X., Gong, Y., Vlaisavljevich, B. & Gagliardi, L., Sep 2 2013, In : Inorganic Chemistry. 52, 17, p. 9989-9993 5 p.

Research output: Contribution to journalArticle

15 Scopus citations
2020

Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

Pham, H. Q., Hermes, M. R. & Gagliardi, L., Jan 14 2020, In : Journal of Chemical Theory and Computation. 16, 1, p. 130-140 11 p.

Research output: Contribution to journalArticle

3 Scopus citations
2017

New directions in gas sorption and separation with MOFs: General discussion

Addicoat, M., Bennett, T., Chapman, K., Denysenko, D., Dincǎ, M., Doan, H., Easun, T., Eddaoudi, M., Farha, O., Gagliardi, L., Haase, F., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W. & 16 others, Liu, X., Lloyd, G., Lu, C., Ma, S., Perez, J. P. H., Ranocchiari, M., Rosi, N., Stassen, I., Ting, V., Van Der Veen, M., Van Der Voort, P., Vande Velde, C. M. L., Volkmer, D., Vornholt, S., Walsh, A. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 175-194 20 p.

Research output: Contribution to journalComment/debate

5 Scopus citations
2012

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

Spezia, R., Beuchat, C., Vuilleumier, R., D'Angelo, P. & Gagliardi, L., Jun 7 2012, In : Journal of Physical Chemistry B. 116, 22, p. 6465-6475 11 p.

Research output: Contribution to journalArticle

22 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
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
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
2020

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

Barona, M., Gaggioli, C. A., Gagliardi, L. & Snurr, R. Q., Feb 27 2020, In : Journal of Physical Chemistry A. 124, 8, p. 1580-1592 13 p.

Research output: Contribution to journalArticle

2018
5 Scopus citations

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
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
2019

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
2015

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In : Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

Research output: Contribution to journalArticle

23 Scopus citations
2013

The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

Planas, N., Dzubak, A. L., Poloni, R., Lin, L. C., McManus, A., McDonald, T. M., Neaton, J. B., Long, J. R., Smit, B. & Gagliardi, L., May 22 2013, In : Journal of the American Chemical Society. 135, 20, p. 7402-7405 4 p.

Research output: Contribution to journalArticle

142 Scopus citations
2012

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

Vigara, L., Ertem, M. Z., Planas, N., Bozoglian, F., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Aug 2012, In : Chemical Science. 3, 8, p. 2576-2586 11 p.

Research output: Contribution to journalArticle

78 Scopus citations
2017

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 14 2017, In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Contribution to journalArticle

25 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
2015

Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel

Eisenhart, R. J., Carlson, R. K., Boyle, K. M., Gagliardi, L. & Lu, C. C., Jan 1 2015, In : Inorganica Chimica Acta. 424, p. 336-344 9 p.

Research output: Contribution to journalArticle

1 Scopus citations
2020

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
2013

Ab initio extension of the AMOEBA polarizable force field to Fe 2+

Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

Research output: Contribution to journalArticle

24 Scopus citations