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DFT Study of the Possible Mechanisms for Synthesizing α-Cyanophosphonates from β-Nitrostyrenes
Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation
Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; A comparative DFT study
Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; A comparative DFT study
Density functional theory study of nickel and copper single-atom catalysts on graphitic carbon nitride for benzene to phenol oxidation
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
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