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 Coarse-Grained Modelling of Protein Adsorption
Hyltegren, Kristin ^LU (2020)
- Thesis › Doctoral thesis (compilation)
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 Adsorption of Fibrinogen on Silica Surfaces-The Effect of Attached Nanoparticles
Hyltegren, Kristin ^LU ; Hulander, Mats ; Andersson, Martin and Skepö, Marie ^LU (2020) In Biomolecules 10(3).
- Contribution to journal › Article
Mark Photophysics and photochemistry of iron carbene complexes for solar energy conversion and photocatalysis
Lindh, Linnea ^LU ; Chábera, Pavel ^LU ; Rosemann, Nils W. ^LU ; Uhlig, Jens ^LU ; Wärnmark, Kenneth ^LU ; Yartsev, Arkady ^LU ; Sundström, Villy ^LU and Persson, Petter ^LU (2020) In Catalysts 10(3).
- Contribution to journal › Scientific review
Mark FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin, Bergmann ^LU ; Davidson, Max ; Oksanen, Esko ^LU ; Ryde, Ulf ^LU and Jayatilaka, Dylan (2020) In IUCrJ 7(2). p.158-165
- Contribution to journal › Article
Mark Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film
Temperton, Robert H. ; Rosemann, Nils W. ^LU ; Guo, Meiyuan ; Johansson, Niclas ^LU ; Fredin, Lisa A. ^LU ; Prakash, Om ^LU ; Wärnmark, Kenneth ^LU ; Handrup, Karsten ^LU ; Uhlig, Jens ^LU and Schnadt, Joachim ^LU , et al. (2020) In Journal of Physical Chemistry A 124(8). p.1603-1609
- Contribution to journal › Article
Mark Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
Rieloff, Ellen ^LU and Skepö, Marie ^LU (2020) In Journal of Chemical Theory and Computation 16(3). p.1924-1935
- Contribution to journal › Article
Mark Integrating All-Atom and Coarse-Grained Simulations - Toward Understanding of IDPs at Surfaces
Hyltegren, Kristin ^LU ; Polimeni, Marco ^LU ; Skepö, Marie ^LU and Lund, Mikael ^LU (2020) In Journal of Chemical Theory and Computation 16(3). p.1843-1853
- Contribution to journal › Article
Mark Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
Dong, Junhao ^LU and Trulsson, Martin ^LU (2020) In Journal of Rheology 64(2). p.255-266
- Contribution to journal › Article

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