Find Research Outputs

Search in all content

Filters for Research Output

Search concepts
Selected Filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2012
  • 2011

Author

  • Laura Gagliardi
2011

Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: A benchmark study

Sauri, V., Serrano-Andrés, L., Shahi, A. R. M., Gagliardi, L., Vancoillie, S. & Pierloot, K., Jan 11 2011, In : Journal of Chemical Theory and Computation. 7, 1, p. 153-168 16 p.

Research output: Contribution to journalArticle

108 Scopus citations
2020

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework

Oktawiec, J., Jiang, H. Z. H., Vitillo, J. G., Reed, D. A., Darago, L. E., Trump, B. A., Bernales, V., Li, H., Colwell, K. A., Furukawa, H., Brown, C. M., Gagliardi, L. & Long, J. R., Dec 1 2020, In : Nature communications. 11, 1, 3087.

Research output: Contribution to journalArticle

Open Access
2016

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