Computational Chemistry

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2025
Mark The Cu_B site in particulate methane monooxygenase may be used to produce hydrogen peroxide
Lundgren, Kristoffer J.M. ^LU ; Cao, Lili ^LU ; Torbjörnsson, Magne ^LU ; Hedegård, Erik D. ^LU and Ryde, Ulf ^LU (2025) In Dalton Transactions 54(8). p.3141-3156
- Contribution to journal › Article
Mark Embedded cluster approach for accurate electronic structure calculations of ²²⁹Th :CaF₂
Nalikowski, Kamil ^LU ; Veryazov, Valera ^LU ; Beeks, Kjeld ; Schumm, Thorsten and Krośnicki, Marek (2025) In Physical Review B 111(11).
- Contribution to journal › Article
Mark Characterization of rapeseed protein supramolecular structures obtained by aqueous extractions
Alpiger, Simone Bleibach ; Smith, Gregory N. ; Pedersen, Jan Skov ; Moeller, Thea Lykkegaard ; Soerensen, Henrik Vinther ^LU and Corredig, Milena ^LU (2025) In Food Hydrocolloids 160.
- 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 Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
Vysotskiy, Victor P. ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Physics 162(16).
- Contribution to journal › Article
Mark Receptor Binding for the Entry Mechanisms of SARS-CoV-2 : Insights from the Original Strain and Emerging Variants
Mahdi, Mohamed ; Kiarie, Irene Wanjiru ; Mótyán, János András ; Hoffka, Gyula ^LU ; Al-Muffti, Aya Shamal ; Tóth, Attila and Tőzsér, József (2025) In Viruses 17(5).
- Contribution to journal › Scientific review
Mark The mechanism behind the oxidase activity of cellulose-active AA10 lytic polysaccharide monooxygenases
Wieduwilt, Erna K. ; Hagemann, Marlisa M. ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2025) In Inorganic Chemistry Frontiers 12(18). p.5344-5359
- 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 Effect of temperature on the interaction rules between grain size and reaction rate of Al-Ga-based alloys for hydrogen generation
Yang, Xinyu ; Shi, Jie ; Jin, Zhijiang ; Qu, Hongyan ; Guo, Mingzhu ; Wang, Hongchao ; Xia, Maosheng ; Zhang, Zhongyuan ; Gao, Qian and Sun, Xiaoli ^LU , et al. (2025) In Journal of Alloys and Compounds 1024.
- Contribution to journal › Article

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