Computational Chemistry

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2025
Mark Mechanistic Elucidation and Stereochemical Consequences of Alternative Binding of Alkenyl Substrates by Engineered Arylmalonate Decarboxylase
van der Pol, Elske ; Schlatzer, Thomas ; Hoffka, Gyula ^LU ; Di Geronimo, Bruno ; Eder, Johannes ; Schweiger, Anna K. ; Karava, Marianna ; Gross, Dominik ; Fischer, Roland C. and Kracher, Daniel , et al. (2025) In Journal of the American Chemical Society 147(43). p.39271-39283
- Contribution to journal › Article
Mark Strongly coupled inert scalar sector with radiative neutrino masses
Hernández, A. E.Cárcamo ; Puentes, Jeremy Echeverria ; Pasechnik, R. ^LU and Salinas-Arizmendi, Daniel (2025) In Journal of High Energy Physics 2025(10).
- Contribution to journal › Article
Mark Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2025) In Dalton Transactions 54(14). p.5779-5795
- Contribution to journal › Article
Mark Photoinduced Hydrogen Evolution Catalyzed by Co(II) Complexes of N5-Donor Ligands
Li, Chuanshuai ^LU ; Li, Yong ^LU ; Luo, Yusen ; Michaliszyn, Klaudia ; Bolaño Losada, Iria ^LU ; Hossain, Md Kamal ^LU ; Elantabli, Fatma ^LU ; Guo, Meiyuan ^LU ; Hizbullah, Lintang ^LU and Tocher, Derek A. , et al. (2025) In Chemistry - A European Journal 31(28).
- Contribution to journal › Article
Mark Quantum refinement in real and reciprocal space
Lundgren, Kristoffer ^LU (2025)
- Thesis › Doctoral thesis (compilation)
Mark Unraveling the conformational landscape of amyloid precursor protein intracellular domain
Mandal, Nabanita ^LU and Skepö, Marie ^LU (2025) In Biophysical Journal 124(21). p.3527-3541
- Contribution to journal › Article
Mark Captivating bimolecular photoredox dynamics of a ligand-to-metal charge transfer complex
Wegeberg, Christina ^LU ; Calvet, Neus A. ^LU ; Krafft, Mila ^LU ; Chábera, Pavel ^LU ; Yartsev, Arkady ^LU and Persson, Petter ^LU (2025) In Chemical Science 16(46). p.21975-21990
- Contribution to journal › Article
Mark Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2025) In Inorganic Chemistry 64(8). p.3917-3929
- Contribution to journal › Article
Mark Solvent-induced ion clusters generate long-ranged double-layer forces at high ionic strengths
Ribar, David ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2025) In Soft Matter 21(27). p.5562-5572
- Contribution to journal › Article
Mark Ultrafast two-electron transfer drives 2MLCT to 2LMCT excited state conversion in a novel iron(III) dual charge transfer absorber complex
Francis, Samuel ; Bolaño Losada, Iria ^LU ; Allande Calvet, Neus ^LU ; Chabera, Pavel ^LU ; Rice, Craig R. ; Selby, Daniel ; Scattergood, Paul A. ; Yartsev, Arkady ^LU ; Persson, Petter ^LU and Elliott, Paul I.P. (2025)
- Working paper/Preprint › Preprint in preprint archive

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