Computational Chemistry

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2023
Mark Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
Kulakova, Alina ; Augustijn, Dillen ; El Bialy, Inas ; Gentiluomo, Lorenzo ; Greco, Maria Laura ; Hervø-Hansen, Stefan ^LU ; Indrakumar, Sowmya ; Mahapatra, Sujata ; Martinez Morales, Marcello and Pohl, Christin ^LU , et al. (2023) In Molecular Pharmaceutics 20(6). p.2951-2965
- Contribution to journal › Article
Mark (2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
van de Beek, Abraham ; Drenckhahn, Detlev ; DeVriese, Hendrik ; Gregor, Thomas ; van den Ham, Erik ; Haveman, Rense ; Hohla, Michael ; Kiraly, Gergely ; Kosiński, Piotr and Matzke-Hajek, Günter , et al. (2023) In Taxon 72(3). p.672-673
- Contribution to journal › Debate/Note/Editorial
Mark Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
Scott, Mikael ^LU and Delcey, Mickael G ^LU (2023) In Journal of Chemical Theory and Computation 19(17). p.5924-5937
- Contribution to journal › Article
Mark Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
Trulsson, Martin ^LU (2023) In Langmuir 39(22). p.7642-7647
- Contribution to journal › Article
Mark Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
Jones, Robert W. ; Auty, Alexander J. ; Wu, Guanzhi ; Persson, Petter ^LU ; Appleby, Martin V. ; Chekulaev, Dimitri ; Rice, Craig R. ; Weinstein, Julia A. ; Elliott, Paul I.P. and Scattergood, Paul A. (2023) In Journal of the American Chemical Society 145(22). p.12081-12092
- Contribution to journal › Article
Mark N2 binding to the E0–E4 states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2023) In Dalton Transactions 52(26). p.9104-9120
- Contribution to journal › Article
Mark Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706
- Contribution to journal › Article
Mark Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU ; Bolaño Losada, Iria ^LU ; Kaufhold, Simon ^LU ; Prakash, Om ^LU ; Ilic, Aleksandra ^LU ; Schwarz, Jesper ^LU ; Wärnmark, Kenneth ^LU ; Chábera, Pavel ^LU and Yartsev, Arkady ^LU , et al. (2023) In Chemical Science 14(13). p.3569-3579
- Contribution to journal › Article
Mark Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
Stenberg, Samuel ^LU ; Vo, Phuong ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In Electrochimica Acta 437.
- Contribution to journal › Article
Mark Anisotropic protein-protein interactions in dilute and concentrated solutions
Pasquier, Coralie ^LU ; Midtgaard, Søren Roi ; Polimeni, Marco ^LU ; Jørgensen, Christian Isak ; Arleth, Lise ; Callisen, Thomas H. and Lund, Mikael ^LU (2023) In Journal of Colloid and Interface Science 629. p.794-804
- Contribution to journal › Article

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