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Caulobacteraceae
Caulobacteraceae : Questions médicales fréquentes
Termes MeSH sélectionnés :
Density Functional Theory
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Pristine and halogen doped β12 borophene, as anode of lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs), was considered by first-principles study based on density functional theory. Li and ...
Excitation-energy transfer is a key step in processes such as photosynthesis that convert light into other forms of energy. Time-dependent density functional theory (DFT) in real time is ideal for the...
Transition metal ions have a unique ability to organise and control the steric and electronic effects around a substrate in the active site of a catalyst. We consider half-sandwich Ru(II) (Noyori-type...
[4Fe-4S] clusters are essential cofactors in many proteins involved in biological redox-active processes. Density functional theory (DFT) methods are widely used to study these clusters. Previous inve...
Class Id ribonucleotide reductase (RNR) is a newly discovered enzyme, which employs the dimanganese cofactor in the superoxidized state (Mn...
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight...
The multiple thermal decomposition mechanisms of 1,2-propylene glycol are studied through theoretical calculation and experiment, including carbon chain break, dehydrogenation and dehydration mechanis...
The accurate description of the structures of water and hydrated ions is important in electrochemical desalination, ion separation, and supercapacitors. In this work, we present an ab initio atomistic...
To explore the interaction sites and energies of ordered and disordered xanthan gum with locust bean gum (LBG), we prepared xanthan with different conformations and used it to form synergistic complex...
Nitrobenzene and Aniline are representatives of the nitro or amino compounds of benzene, mainly used in the manufacture of dyes, spices, medicines, and so on. Extensive use of Nitrobenzene and Aniline...
