ECF transporters are responsible for many micronutrients uptake in organisms.S component FolT of ECF transporter is recently crystallized and provides solid basis to study the micronutrients binding m
Kinetic and thermodynamic information are grasped from long time atomic molecular dynamics simulation of the binding case of carbon monoxide and homodimeric cooperative hemoglobin of Scapharca inaequi
The dissociation of methane on metal surface has become one of the most studied gas-surface reactions due to its industrial significance.In the present work,we developed a chemically accurate,fifteen-
Ketohydroperoxides(KHP)are important intermediates in the low-temperature oxidation of n-alkanes,and their fate has an important effect on low-temperature-oxidation reactivity [1].
It is an electronically mismatched Diels-Alder cycloaddition1 to synthesize(1R,2R)-4-(tert-butoxy)-4-(tert-butyl)-2-methyl-1,2,3,6-tetrahydro-1,1-biphenyl catal-yzed by low loadings of the ruthenium p
The d10-d10 and d10-s2 closed-shell interaction have been extensively studied in theoretical chemistry.There is still little known about the d10-σ interaction.In this work,we constructed XAuH2(X = F,C
Recently the Cabeza group reported a unique successive N-methyl C–H bond activation on a phosphine-tethered N-heterocyclic triruthenium carbene complexes.
Organic solar cells(OSCs)are promising alternatives for traditional photovoltaic devices.Excited-state energy transfer(EET)process plays a key role in the solar energy conversion of OSCs.
It is well-known that the Multi-configuration self-consistent field(MCSCF)method is most suitable for the calculation of the potential energy curves or potential energy surfaces.
DFT calculations have been conducted to gain insight into the mechanism of the esterification of α-tocopheryl succinate catalyzed by histamine derivatives or imidazolium-based ionic liquids,developed