Theoretical Chemistry Accounts

Papers
(The H4-Index of Theoretical Chemistry Accounts is 11. 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 2021-04-01 to 2025-04-01.)
ArticleCitations
A path integral approach to quantum fluid dynamics: application to double well potential54
Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives37
Designing metal-free organic superalkalis by modifying benzene: a theoretical perspective21
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study17
Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR)17
Parallelization of deMon2k: an overview16
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate16
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties14
Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study13
Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional13
Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study12
A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective11
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G11
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study11
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight11
Structure and electronic properties of Aun cluster (n = 2,4,6,8,10,12,14) in zirconium-based metal–organic framework (MOF-801): density functional theory studies11
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