Structural Chemistry

Papers
(The H4-Index of Structural Chemistry is 22. 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 2021-09-01 to 2025-09-01.)
ArticleCitations
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides43
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety42
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides39
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation38
Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory37
Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile37
Elucidation of the enantiomer migration order of atenolol by theoretical calculations34
On substituent effect in 1,n–homodisubstituted polyenes33
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi31
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate30
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook30
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes29
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory28
A DFT-based study to understand the adsorption of alanine on carbon nanocups27
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses26
Fragment-based inhibitor design for SARS-CoV2 main protease26
A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity25
Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies25
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study23
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR23
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis23
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept23
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes22
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