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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
Solvent-Free Synthesis of ?-Cyanophosphonates from ?-Nitrostyrenes by Using a Deep-Eutectic Solvent Catalyst
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
Synthesis of 14H-dibenzoxanthenes in green media using Sn(II)/nano silica as an efficient catalyst
Oil removal from water using highly hydrophobic, ultralight carbon microspheres
Using ONIOM calculations to investigate the abilities of simple and nitrogen, boron, sulfur?doped carbon nanotubes in sensing of carbon monoxide
Synthesis of a-cyano hydroxylamines via three-component reactions and its computational mechanistic study
Sulfur-doped Graphene as an Efficient Metal-free Carbocatalyst for the Synthesis of 1,5-Benzodiazepines Derivatives
AMBER Force Field Parameters for Cobalt-Containing Biological Systems: A Systematic Derivation Study
Sulfur doped carbon porous as an efficient catalyst for sustainable energy processes