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DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes
The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: a full DFT study on carbene versus non-carbene mechanisms
Theoretical study of the efficiencies of graphyne supported Mo single-atom catalyst (SAC) and Mo-Ni dual-atom catalyst (DAC) on hydrogen evolution reaction
Single-atom catalysts (SACs) for CO <sub>2</sub> to CO conversion using Cu, Ni, and Co on graphene flakes support; a DFT study
A mechanistic study of the electrochemical reaction between nitrostyrene and benzaldehyde: DFT calculations on all possible routes and intermediates
Employing nano-SnFe2O4 in the synthesis of arylbenzimidazoles, the computational study of the reaction mechanism, and examining the products as putative human transmembrane protein activators
MP2, DFT, and IQA study of substituent effect on the structure, stability, and bonding properties of CX2 singlet and triplet carbenes and related carbenoids
The theoretical study of electron-induced trimerization of acrylic acid anion radical in the gas phase
Electrochemical co-deposition of cobalt and graphene, produced from recycled polypropylene, on TiO2 nanotube as a new catalyst for photoelectrochemical water splitting
Synthesis of a-cyano hydroxylamines via three-component reactions and its computational mechanistic study
AMBER Force Field Parameters for Cobalt-Containing Biological Systems: A Systematic Derivation Study
Antiproliferative activity of morpholine-based compounds on MCF-7 breast cancer, colon carcinoma C26, and normal fibroblast NIH-3T3 cell lines and study of their binding affinity to calf thymus-DNA and bovine serum albumin
Mechanistic details for the reaction of methyl acrylate radical anion: a DFT study
DFT study on the mechanistic details of the hydrolysis of dicyan using acetaldehyde as the first organocatalyst
Green and calm: Modeling the relationships between noise pollution propagation and spatial patterns of urban structures and green covers