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Research Output

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Review article
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

8 Scopus citations

OpenMolcas: From Source Code to Insight

Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In : Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

Research output: Contribution to journalReview article

29 Scopus citations
2018

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journalReview article

39 Scopus citations
2017

Introduction: Carbon Capture and Separation

Vitillo, J. G., Smit, B. & Gagliardi, L., Jul 26 2017, In : Chemical Reviews. 117, 14, p. 9521-9523 3 p.

Research output: Contribution to journalReview article

Open Access
46 Scopus citations

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

Yang, D., Momeni, M. R., Demir, H., Pahls, D. R., Rimoldi, M., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

12 Scopus citations
2015

Quantum chemical calculations and experimental investigations of molecular actinide oxides

Kovács, A., Konings, R. J. M., Gibson, J. K., Infante, I. & Gagliardi, L., Feb 25 2015, In : Chemical Reviews. 115, 4, p. 1725-1759 35 p.

Research output: Contribution to journalReview article

55 Scopus citations

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2015, In : Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journalReview article

129 Scopus citations
2014

A decade of dinuclear technetium complexes with multiple metal-metal bonds

Poineau, F., Forster, P. M., Todorova, T. K., Johnstone, E. V., Kerlin, W. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Sep 1 2014, In : European Journal of Inorganic Chemistry. 2014, 27, p. 4484-4495 12 p.

Research output: Contribution to journalReview article

1 Scopus citations

Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory

Gagliardi, L. & Solomon, E. I., Jul 7 2014, In : Inorganic Chemistry. 53, 13, p. 6357-6360 4 p.

Research output: Contribution to journalReview article

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
2010
19 Scopus citations
2000

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

Willetts, A., Gagliardi, L., Ioannou, A. G., Skylaris, C. K., Spencer, S., Handy, N. C. & Simper, A. M., Jan 1 2000, In : International Reviews in Physical Chemistry. 19, 3, p. 327-362 36 p.

Research output: Contribution to journalReview article

13 Scopus citations