Computational Chemistry

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2025
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 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
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
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
- 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
Mark Phosphorylation of ITIM motifs drives the structural transition of indoleamine 2,3-dioxygenase 1 between enzymatic and non-enzymatic states
Hoffka, Gyula ^LU ; Hornyák, Lilla ; Székvölgyi, Lóránt and Miskei, Márton (2025) In Protein Science 34(6).
- 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 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

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