Computational Chemistry

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2022
Mark Borylation in the Second Coordination Sphere of Fe^IICyanido Complexes and Its Impact on Their Electronic Structures and Excited-State Dynamics
Schmid, Lucius ; Chábera, Pavel ^LU ; Rüter, Isabelle ; Prescimone, Alessandro ; Meyer, Franc ; Yartsev, Arkady ^LU ; Persson, Petter ^LU and Wenger, Oliver S. (2022) In Inorganic Chemistry 61(40). p.15853-15863
- Contribution to journal › Article
Mark Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
Markgren, Joel ^LU ; Rasheed, Faiza ; Hedenqvist, Mikael S. ; Skepö, Marie ^LU and Johansson, Eva (2022) In International Journal of Biological Macromolecules 211. p.592-615
- Contribution to journal › Article
Mark Anion-cation contrast of small molecule solvation in salt solutions
Hervø-Hansen, Stefan ^LU ; Heyda, Jan ; Lund, Mikael ^LU and Matubayasi, Nobuyuki (2022) In Physical Chemistry Chemical Physics 24(5). p.3238-3249
- Contribution to journal › Article
2021
Mark Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
Haddadi, Sara ^LU ; Skepö, Marie ^LU ; Jannasch, Patric ^LU ; Manner, Sophie ^LU and Forsman, Jan ^LU (2021) In Journal of Colloid and Interface Science 581. p.669-681
- Contribution to journal › Article
Mark Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
Wallerstein, Johan ^LU ; Ekberg, Vilhelm ^LU ; Misini Ignjatović, Majda ^LU ; Kumar, Rohit ^LU ; Caldararu, Octav ^LU ; Peterson, Kristoffer ^LU ; Wernersson, Sven ^LU ; Brath, Ulrika ^LU ; Leffler, Hakon ^LU and Oksanen, Esko ^LU , et al. (2021) In Journal of the American Chemical Society 1(4). p.484-500
- Contribution to journal › Article
Mark Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex
Kaufhold, Simon ^LU ; Rosemann, Nils W. ^LU ; Chábera, Pavel ^LU ; Lindh, Linnea ^LU ; Bolanõ Losada, Iria ^LU ; Uhlig, Jens ^LU ; Pascher, Torbjörn ^LU ; Strand, Daniel ^LU ; Wärnmark, Kenneth ^LU and Yartsev, Arkady ^LU , et al. (2021) In Journal of the American Chemical Society p.1307-1312
- Contribution to journal › Article
Mark Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere
Wegeberg, Christina ; Skavenborg, Mathias L. ; Liberato, Andrea ; McPherson, James N. ; Browne, Wesley R. ; Hedegård, Erik D. ^LU and McKenzie, Christine J. (2021) In Inorganic Chemistry 60(3). p.1975-1984
- Contribution to journal › Article
Mark Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions : Dependence upon the Range of the Attraction
Haddadi, Sara ^LU ; Lu, Hongduo ^LU ; Bäcklund, Marcus ; Woodward, Clifford E. and Forsman, Jan ^LU (2021) In Langmuir 37. p.6052-6061
- Contribution to journal › Article
Mark Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
Lenton, Samuel ^LU ; Hervø-Hansen, Stefan ^LU ; Popov, Anton M. ; Tully, Mark D. ; Lund, Mikael ^LU and Skepö, Marie ^LU (2021) In Biomacromolecules 22(4). p.1532-1544
- Contribution to journal › Article
Mark Critical evaluation of a crystal structure of nitrogenase with bound N₂ ligands
Bergmann, Justin ^LU ; Oksanen, Esko ^LU and Ryde, Ulf ^LU (2021) In Journal of Biological Inorganic Chemistry 26(2-3). p.341-353
- Contribution to journal › Article

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