Theoretical Chemistry Accounts

Papers
(The H4-Index of Theoretical Chemistry Accounts is 13. 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 2020-10-01 to 2024-10-01.)
ArticleCitations
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study49
Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes30
Electrostatic potentials at the nuclei of atoms and molecules25
Molecular dynamics simulation of the Pb(II) coordination in biological media via cationic dummy atom models23
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study20
Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions19
DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)17
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models16
Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization15
A new active learning approach for global optimization of atomic clusters14
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory14
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer14
Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective14
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