Full-dimensional quantum dynamics studies of the photodetachment of HCO2- and DCO2- are reported using a wave packet method on an accurate global potential energy surface of the neutral HOCO/HCO2 syst
Density Functional Theory(DFT) calculations at IDSCRF-B3LYP/DGDZVP level have been performed to inverstigate the reaction mechanisms and regioselectivities of Nicatalyzed [2+2+2] cycloaddition reactio
Quantum chemical DFT calculations were carried out on the possible structure and reaction pathways of formation of the experimentally observed dinuclear complex [CoⅡCoⅢ(dmgH)4(py)2(H2O)2]+[1] in water
The conversion of the green gas of CO2 into CH4,which can reduce environmental pollution and make full use of carbon resources,is of fundamental and applied interest.
Photoexcitation of iodide-polar solvent molecule clusters results in the transfer of an electron from an iodide localised orbital to a diffuse solvent cluster localised orbital,followed by extensive r
Chloroethylnitrosoureas(CENUs) are a significant family of anticancer alkylating agents widely used in the clinical treatments of various human malignancies,including brain tumor,melanoma,lymphoma and
Methanol decomposition and synthesis on transition metals,usually concentrating in a particular set of reactions in the main reaction path,have been widely investigated by both theoretical and experim
This study constitutes an extension of a previous research on the regioselectivity of the copper catalized cycloaddition of azides to alkynes1(CuAAC) by Quantum Chemical Topological methods.