Computational Chemistry

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2020
Mark Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
Tatsuno, Hideyuki ^LU ; Kjær, Kasper S. ^LU ; Kunnus, Kristjan ; Harlang, Tobias C.B. ^LU ; Timm, Cornelia ; Guo, Meiyuan ; Chàbera, Pavel ^LU ; Fredin, Lisa A. ^LU ; Hartsock, Robert W. and Reinhard, Marco E. , et al. (2020) In Angewandte Chemie - International Edition 59(1). p.364-372
- Contribution to journal › Article
Mark Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase
Brânzanic, Adrian M.V. ; Ryde, Ulf ^LU and Silaghi-Dumitrescu, Radu (2020) In Journal of Inorganic Biochemistry 203.
- Contribution to journal › Article
Mark The DIRAC code for relativistic molecular calculations
Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim and Fasshauer, Elke , et al. (2020) In The Journal of chemical physics 152(20). p.204104-204104
- Contribution to journal › Article
Mark Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2020) In Physical Chemistry Chemical Physics 22(46). p.27013-27023
- Contribution to journal › Article
Mark Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms
Reymbaut, Alexis ^LU ; Mezzani, Paolo ; de Almeida Martins, João P. ^LU and Topgaard, Daniel ^LU (2020) In NMR in Biomedicine 33(12).
- Contribution to journal › Article
Mark Non-radiative decay and fragmentation in water molecules after 1a₁^-14a₁ excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy
Sankari, Anna ^LU ; Stråhlman, Christian ^LU ; Sankari, Rami ^LU ; Partanen, Leena ; Laksman, Joakim ^LU ; Kettunen, J. Antti ; Galván, Ignacio Fdez ; Lindh, Roland ^LU ; Malmqvist, Per Åke ^LU and Sorensen, Stacey L. ^LU (2020) In Journal of Chemical Physics 152(7).
- Contribution to journal › Article
Mark Computational Studies of Nitrogenase
Cao, Lili ^LU (2020)
- Thesis › Doctoral thesis (compilation)
Mark Spontaneous Formation of Cushioned Model Membranes Promoted by an Intrinsically Disordered Protein
Gerelli, Yuri ; Eriksson Skog, Amanda ^LU ; Jephthah, Stephanie ^LU ; Welbourn, Rebecca J.L. ; Klechikov, Alexey and Skepö, Marie ^LU (2020) In Langmuir 36(15). p.3997-4004
- Contribution to journal › Article
Mark Physicochemical characterisation of KEIF€-the intrinsically disordered N-terminal region of magnesium transporter A
Jephthah, Stéphanie ^LU ; Månsson, Linda K. ^LU ; Belić, Domagoj ^LU ; Morth, Jens Preben and Skepö, Marie ^LU (2020) In Biomolecules 10(4).
- Contribution to journal › Article
Mark A numerical study of partitioned fluid-structure interaction applied to a cantilever in incompressible turbulent flow
Lorentzon, Johan ^LU and Revstedt, Johan ^LU (2020) In International Journal for Numerical Methods in Engineering 121(5). p.806-827
- Contribution to journal › Article

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