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ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces The efect of sublayer
ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces The efect of sublayer
DFT NBO and molecular docking studies of the adsorption of fluoxetine into and on the surface of simple and sulfur-doped carbon nanotubes
Coupled cluster MP2 and DFT study of structures stabilities vibrations and bonding properties of XXeOH (X F Cl Br and I)
DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers
Linear free energy relationship for the anomeric effect MP2 DFT and ab initio study of 2-substituted-1 4-dioxanes
Linear free energy relationship for the anomeric effect MP2 DFT and ab initio study of 2-substituted-1 4-dioxanes
Synthesis characterization and DFT studies of a novel azo dye derived from racemic or optically active binaphthol
DFT Study of the effects of counter ions on bonding molecular and spectral properties of pentaflourophenyl xenonium diflouride cation
The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: A full DFT study on carbene versus non-carbene mechanisms
Impact of tautomerism on copper corrosion inhibition by 3-amino-1,2,4-triazole-5-thiol: A DFT and Monte Carlo study
The regioselectivity in the gold-catalyzed cycloisomerization of alcohols: a full DFT study on carbene versus non-carbene mechanisms
A mechanistic study of the electrochemical reaction between nitrostyrene and benzaldehyde: DFT calculations on all possible routes and intermediates
Impact of tautomerism on copper corrosion inhibition by 3-amino-1,2,4-triazole-5-thiol: A DFT and Monte Carlo study
Electric-field-enhanced high performance of monolayer polyaniline g-C3N for lung cancer identification: a DFT study