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2025
Mark Reversible excited state electron transfer in an acceptor-acceptor hetero dyad
Jensen, Jesper Dahl ; Louie, Shayan ; He, Yanmei ^LU ; Chen, Junsheng ^LU ; Nuckolls, Colin and Laursen, Bo W. (2025) In Chemical Science 16(21). p.9525-9534
- Contribution to journal › Article
Mark Hydrogen migration reactions via low internal energy pathways in aminobenzoic acid dications
Veteläinen, Onni ; Babayan, Morsal ; Pihlava, Lassi ; Abid, Abdul Rahman ; Kivimäki, Antti ^LU ; Kukk, Edwin ; Walsh, Noelle ^LU ; Urpelainen, Samuli ; Björneholm, Olle and Huttula, Marko , et al. (2025) In Physical Chemistry Chemical Physics 27(18). p.9884-9894
- Contribution to journal › Article
Mark Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting ^LU ; Jiang, Hao ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Information and Modeling 65(4). p.2107-2115
- 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 Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen
Davoudi, Samaneh ; Vainikka, Petteri A. ^LU ; Marrink, Siewert J. and Ghysels, An (2025) In Journal of Chemical Theory and Computation 21(1). p.428-439
- Contribution to journal › Article
Mark Reproducibility of QM/MM Calculations for the SARS-CoV-2 Main Protease
Sun, Xiaoli ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Theory and Computation 21(15). p.7711-7723
- Contribution to journal › Article
Mark Quantum refinement in real and reciprocal space
Lundgren, Kristoffer ^LU (2025)
- Thesis › Doctoral thesis (compilation)
Mark X-ray-absorption spectrum of O2+
Cornetta, Lucas M. ; Kjellsson, Ludvig ; Couto, Rafael C. ; Ågren, Hans ; Carravetta, Vincenzo ; Sörensen, Stacey L. ^LU ; Kubin, Markus ; Bülow, Christine ; Zamudio-Bayer, Vicente and Von Issendorff, Bernd , et al. (2025) In Physical Review A 111(2).
- Contribution to journal › Article
2024
Mark Proton Transfer Kinetics in Histidine Side Chains Determined by pH-Dependent Multi-Nuclear NMR Relaxation
Raum, Heiner N. ; Modig, Kristofer ^LU ; Akke, Mikael ^LU and Weininger, Ulrich ^LU (2024) In Journal of the American Chemical Society 146(32). p.22284-22294
- Contribution to journal › Article
Mark Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
Svensson, Oskar ^LU ; Bakker, Michael J. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Information and Modeling 64(15). p.6105-6114
- Contribution to journal › Article

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