Computational Chemistry

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2019
Mark Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime
Kjær, Kasper Skov ^LU ; Kaul, Nidhi ; Prakash, Om ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Honarfar, Alireza ; Gordivska, Olga ^LU ; Fredin, Lisa A. ^LU ; Bergquist, Karl-Erik ^LU and Häggström, Lennart , et al. (2019) In Science 363(6424). p.249-253
- Contribution to journal › Article
Mark Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins
Rieloff, Ellen ^LU ; Tully, Mark D. and Skepö, Marie ^LU (2019) In Journal of Molecular Biology 431(3). p.511-523
- Contribution to journal › Article
Mark Are crystallographic : B-factors suitable for calculating protein conformational entropy?
Caldararu, Octav ^LU ; Kumar, Rohit ^LU ; Oksanen, Esko ^LU ; Logan, Derek T. ^LU and Ryde, Ulf ^LU (2019) In Physical Chemistry Chemical Physics 21(33). p.18149-18160
- Contribution to journal › Article
Mark Intercalation of cationic peptides within Laponite layered clay minerals in aqueous suspensions : The effect of stoichiometry and charge distance matching
Jansson, Maria ^LU ; Lenton, Samuel ^LU ; Plivelic, Tomás S. ^LU and Skepö, Marie ^LU (2019) In Journal of Colloid and Interface Science 557. p.767-776
- Contribution to journal › Article
Mark Two aspects of simulating disorder
Jephthah, Stephanie ^LU (2019)
- Thesis › Licentiate thesis
Mark Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
Cao, Lili ^LU ; Börner, Melanie C. ; Bergmann, Justin ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2019) In Inorganic Chemistry 58(15). p.9672-9690
- Contribution to journal › Article
Mark Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces
Fiedler, Johannes ; Parsons, Drew F. ; Burger, Friedrich Anton ; Thiyam, Priyadarshini ^LU ; Walter, Michael ; Brevik, I. ; Persson, Clas ; Buhmann, Stefan Yoshi and Boström, Mathias (2019) In Physical chemistry chemical physics : PCCP 21(38). p.21296-21304
- Contribution to journal › Article
Mark Intermolecular interactions play a role in the distribution and transport of charged contrast agents in a cartilage model
Algotsson, Jenny ^LU ; Jönsson, Peter ^LU ; Forsman, Jan ^LU ; Topgaard, Daniel ^LU and Söderman, Olle ^LU (2019) In PLoS ONE 14(10).
- Contribution to journal › Article
Mark Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor
Schapiro, Igor ; Gueye, Moussa ; Paolino, Marco ; Fusi, Stefania ; Marchand, Gabriel ; Haacke, Stefan ; Martin, M. Elena ; Huntress, Mark ; Vysotskiy, Victor P. ^LU and Veryazov, Valera ^LU , et al. (2019) In Photochemical and Photobiological Sciences 18(9). p.2259-2269
- Contribution to journal › Article
Mark Evaluation of the Tactoid Formation in Clay Systems
Jansson, Maria ^LU (2019)
- Thesis › Licentiate thesis

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