Theoretical Chemistry Accounts

Papers
(The H4-Index of Theoretical Chemistry Accounts is 14. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-04-01 to 2024-04-01.)
ArticleCitations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study33
Favipiravir tautomerism: a theoretical insight31
Electrostatic potentials at the nuclei of atoms and molecules22
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine20
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes19
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study19
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation19
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models19
Insights into the mechanism and regiochemistry of the 1,3-dipolar cycloaddition reaction between benzaldehyde and diazomethane18
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study18
Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd2+metal ions: a theoretical study16
Mode specificity of a multi-channel reaction prototype: F + CH3OH → HF + CH3O/CH2OH14
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization14
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions14
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