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Exploring tunneling ESEEM beyond methyl groups in nitroxides at low temperatures

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01212G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrea Eggeling, Thacien Ngendahimana, Gunnar Jeschke, Gareth Eaton, Sandra S S Eaton Tunneling of methyl rotors coupled to an electron spin causes magnetic field independent...

Tue May 7, 2024 22:55
Ga and In-based hybrid halide perovskites as an alternative to Pb

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00734D, PaperTridip Chutia, Tanmoy Kalita, Uddipana Saikia, Dhruba Jyoti Kalita Lead-free hybrid halide perovskites have gained much attention in the field of photovoltaics due to their non-toxicity, stability and unique photo-physical properties. Sn and Ge-based ABX$_3$ perovskites...

Tue May 7, 2024 18:50
Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00432A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Alex-Adrian Farcas, Attila Bende The equilibrium geometry structures and light absorption properties of the dopamine (DA) and dopamine-o-quinone (DAQ) adsorbed...

Tue May 7, 2024 18:50
Theoretical study of transition metal-doped β12 borophene as a new single-atom catalyst for carbon dioxide electroreduction

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00601A, PaperHongjie Huang, Mingyao Chen, Rongxin Zhang, Yuxuan Ding, Hong Huang, Zhangfeng Shen, Lingchang Jiang, Zhigang Ge, Hongtao Jiang, Minhong Xu, Yangang Wang, Yongyong Cao Among the 19 catalysts, Sc@β12-BM and Y@β12-BM were screened and easily reduced to C1 products (CH4 and CH3OH)...

Tue May 7, 2024 17:04
Benchmark ab initio characterization of the complex potential energy surfaces of the HOO− + CH3Y [Y = F, Cl, Br, I] reactions

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01071J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Domonkos Attila Tasi, Gabor Czako The α-effect is a well-known phenomenon in organic chemistry, which relates to the enhanced reactivity of nucleophiles involving...

Tue May 7, 2024 14:05
Size and shape effect on chemical ordering in Ni-Pt nanoalloys

Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00979G, PaperPamela Camilos, Celine Varvenne, Christine Mottet The atomic structure and chemical ordering of Ni-Pt nanoalloys of different sizes and shapes are studied by numerical simulations using Monte Carlo methods and a realistic interatomic potential. The bulk... The content of...

Tue May 7, 2024 14:05

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