Computational Chemistry

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2023
Mark Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2023) In Scientific Reports 13(1).
- Contribution to journal › Article
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
Mark Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Histidine oxidation in lytic polysaccharide monooxygenase
Torbjörnsson, Magne ^LU ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik Donovan ^LU (2023) In Journal of Biological Inorganic Chemistry 28(3). p.317-328
- Contribution to journal › Article
Mark A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2023) In Physical Chemistry Chemical Physics 25(8). p.6153-6163
- 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
Mark Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2023) In Molecules 28(1).
- 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 From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
Lenton, Samuel ^LU ; Fagerberg, Eric ^LU ; Tully, Mark and Skepö, Marie ^LU (2023) In Methods in Enzymology 678. p.299-330
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
Furikado, Ippei ; Forsman, Jan ^LU and Nylander, Tommy ^LU (2023) In Analytical Chemistry 95(41). p.15286-15292
- Contribution to journal › Article

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