Theoretical Chemistry

Excited-state processes in biomolecules
Rathnachalam, S., 2022, [Groningen]: University of Groningen. 159 p.
Research output: Thesis › Thesis fully internal (DIV)

Open Access
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38 Downloads (Pure)
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions
Straatsma, T. P., Broer, R., Sánchez-Mansilla, A., Sousa, C. & De Graaf, C., 14-Jun-2022, In: Journal of Chemical Theory and Computation. 18, 6, p. 3549-3565 17 p.
Research output: Contribution to journal › Article › Academic › peer-review
How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur
Giudetti, G., Polyakov, I., Grigorenko, B. L., Faraji, S., Nemukhin, A. V. & Krylov, A. I., 9-Aug-2022, In: Journal of Chemical Theory and Computation. 18, 8, p. 5056–5067 12 p.
Research output: Contribution to journal › Article › Academic › peer-review

Aggregate, Assemble, Automate
Lambert Schomaker (Member of Assessment Committee)
2-Oct-2020
Activity: Examination, teaching and supervision › Supervision and examination of PhD students of the UG › Academic

CCDC 854365: Experimental Crystal Structure Determination
Costes, J. (Contributor), Maurice, R. (Contributor) & Vendier, L. (Contributor), University of Groningen, 17-Nov-2011
DOI: 10.5517/ccxp15s
Dataset
CCDC 895166: Experimental Crystal Structure Determination
Mairychová, B. (Contributor), Svoboda, T. (Contributor), Štěpnička, P. (Contributor), Růžička, A. (Contributor), Havenith, R. (Contributor), De Proft, F. (Contributor), Jambor, R. (Contributor), Alonso, M. (Contributor) & Dostál, L. (Contributor), University of Groningen, 7-Aug-2012
DOI: 10.5517/ccz1hbt
Dataset
CCDC 2032581: Experimental Crystal Structure Determination
Milocco, F. (Contributor), de Vries, F. (Contributor), Bartels, I. (Contributor), Havenith, R. (Contributor), Cirera, J. (Contributor), Demeshko, S. (Contributor), Meyer, F. (Contributor) & Otten, E. (Contributor), University of Groningen, 17-Sep-2020
DOI: 10.5517/ccdc.csd.cc26724p
Dataset

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