20052023

Research activity per year

Personal profile

Expertise related to UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):

  • SDG 7 - Affordable and Clean Energy

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Collaborations and top research areas from the last five years

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  • A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

    Kaiser, A., Daoud, R. E., Aquilante, F., Kühn, O., De Vico, L. & Bokarev, S. I., 23 May 2023, In: Journal of Chemical Theory and Computation. 19, 10, p. 2918-2928 11 p.

    Research output: Contribution to journalArticlepeer-review

    2 Scopus citations
  • Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

    Zobel, J. P., Kruse, A., Baig, O., Lochbrunner, S., Bokarev, S. I., Kühn, O., González, L. & Bokareva, O. S., 12 Jan 2023, In: Chemical Science. 14, 6, p. 1491-1502 12 p.

    Research output: Contribution to journalArticlepeer-review

    Open Access
    10 Scopus citations
  • Spin-flip dynamics in core-excited states in the basis of irreducible spherical tensor operators

    Romig, T., Kochetov, V. & Bokarev, S. I., 21 Sep 2023, In: Journal of Chemical Physics. 159, 11, 114108.

    Research output: Contribution to journalArticlepeer-review

    Open Access
  • The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., Birnoschi, L., Blanco-González, A., Bokarev, S. I., Broer, R., Cacciari, R., Calio, P. B., Carlson, R. K., Carvalho Couto, R., Cerdán, L., Chibotaru, L. F., & 88 othersChilton, N. F., Church, J. R., Conti, I., Coriani, S., Cuéllar-Zuquin, J., Daoud, R. E., Dattani, N., Decleva, P., de Graaf, C., Delcey, M. G., De Vico, L., Dobrautz, W., Dong, S. S., Feng, R., Ferré, N., Filatov, M., Gagliardi, L., Garavelli, M., González, L., Guan, Y., Guo, M., Hennefarth, M. R., Hermes, M. R., Hoyer, C. E., Huix-Rotllant, M., Jaiswal, V. K., Kaiser, A., Kaliakin, D. S., Khamesian, M., King, D. S., Kochetov, V., Krośnicki, M., Kumaar, A. A., Larsson, E. D., Lehtola, S., Lepetit, M. B., Lischka, H., López Ríos, P., Lundberg, M., Ma, D., Mai, S., Marquetand, P., Merritt, I. C. D., Montorsi, F., Mörchen, M., Nenov, A., Nguyen, V. H. A., Nishimoto, Y., Oakley, M. S., Olivucci, M., Oppel, M., Padula, D., Pandharkar, R., Phung, Q. M., Plasser, F., Raggi, G., Rebolini, E., Reiher, M., Rivalta, I., Roca-Sanjuán, D., Romig, T., Safari, A. A., Sánchez-Mansilla, A., Sand, A. M., Schapiro, I., Scott, T. R., Segarra-Martí, J., Segatta, F., Sergentu, D. C., Sharma, P., Shepard, R., Shu, Y., Staab, J. K., Straatsma, T. P., Sørensen, L. K., Tenorio, B. N. C., Truhlar, D. G., Ungur, L., Vacher, M., Veryazov, V., Voß, T. A., Weser, O., Wu, D., Yang, X., Yarkony, D., Zhou, C., Zobel, J. P. & Lindh, R., 24 Oct 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 6933-6991 59 p.

    Research output: Contribution to journalArticlepeer-review

    Open Access
    56 Scopus citations
  • Valence and Core Photoelectron Spectra of Aqueous I3- from Multi-Reference Quantum Chemistry

    Kochetov, V., Ahsan, M. S., Hein, D., Wilkinson, I. & Bokarev, S. I., Jul 2023, In: Molecules. 28, 14, 5319.

    Research output: Contribution to journalArticlepeer-review

    Open Access