Theoretical Chemistry Accounts

Papers
(The H4-Index of Theoretical Chemistry Accounts is 12. 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 2021-11-01 to 2025-11-01.)
ArticleCitations
Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study59
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G48
Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey20
Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study16
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states16
An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel16
Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway15
Theoretical investigation on the reaction of n-C3H7O2 with Cl15
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid13
A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters13
Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study13
Structures, electronic, and magnetic properties of transition metal-loaded metal–organic frameworks with different linkers12
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach12
Dihydrogen attachment and dissociation reactions in Fe(H)2(H2)(PEtPh2)3: a DFT potential-energy scan12
Pure and Cu, Fe, and Zn-doped CNTs as novel drug carriers for dacarbazine12
Scientific contributions making a difference12
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