Computational Chemistry

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2025
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 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 Exceptionally Strong Double-Layer Barriers Generated by Polyampholyte Salt
Ribar, David ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2025) In Journal of Physical Chemistry B 129(17). p.4241-4248
- 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 Enzyme Enhancement Through Computational Stability Design Targeting NMR-Determined Catalytic Hotspots
Gutierrez-Rus, Luis I. ; Vos, Eva ; Pantoja-Uceda, David ; Hoffka, Gyula ^LU ; Gutierrez-Cardenas, Jose ; Ortega-Muñoz, Mariano ; Risso, Valeria A. ; Jimenez, Maria Angeles ; Kamerlin, Shina C.L. ^LU and Sanchez-Ruiz, Jose M. (2025) In Journal of the American Chemical Society 147(18). p.14978-14996
- Contribution to journal › Article
Mark Redefining the Limits of Functional Continuity in the Early Evolution of P-Loop NTPases
Demkiv, Andrey O. ; Toledo-Patiño, Saacnicteh ; Medina-Carmona, Encarnación ; Berg, Andrej ; Pinto, Gaspar P. ; Parracino, Antonietta ; Sanchez-Ruiz, Jose M. ; Hengge, Alvan C. ; Laurino, Paola and Longo, Liam M. , et al. (2025) In Molecular biology and evolution 42(4).
- Contribution to journal › Article
Mark Universal Framework for Multiconfigurational DFT
Delcey, Mickael G. ^LU (2025) In Journal of Chemical Theory and Computation 21(6). p.2952-2960
- 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
Mark Invisible Higgs decay from dark matter freeze-in at stronger coupling
Lebedev, Oleg ; Morais, António P. ^LU ; Oliveira, Vinícius and Pasechnik, Roman ^LU (2025) In Journal of High Energy Physics 2025(4).
- Contribution to journal › Article

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