Structural Chemistry

Article	Citations
Fragment-based inhibitor design for SARS-CoV2 main protease	40
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	39
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	38
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	35
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	33
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	33
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	30
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	29
On substituent effect in 1,n–homodisubstituted polyenes	29
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	29
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory	28
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	28
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	26
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	25
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs	25
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	23
The conceptual power of the Hellmann–Feynman theorem	23
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	22
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	22
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	21
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	21
Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase	21
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	21
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	18
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	18

In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	17
Theoretical study of the formation of pyrazole and indazole carbamic acids	17
Synthesis, single crystal X-ray structure determination, Hirshfeld surface analysis, crystal voids studies, and density functional theory calculations of N-carbamothioylbenzamide and 1,3,5-triazinane-	17
Theoretical study of the effect of water clusters on the enol content of acetone as a model for understanding the effect of water on enolization reaction	16
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents	16
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	16
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	16
Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation s	16
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	15
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors	15
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	14
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	14
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	14
Targeting COVID-19 pandemic: in silico evaluation of 2-hydroxy-1, 2-diphenylethanone N(4)-methyl-N(4)-phenylthiosemicarbazone as a potential inhibitor of SARS-CoV-2	14
Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons	14
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment	14
Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study	14
Fullerenes C100 and C108: new substructures of higher fullerenes	13
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR	12
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	12
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	12
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules	12
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	11
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	11
Forty years of quasicrystals: a bumpy road to triumph	11
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	11
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution	11
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters	11
Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study	11
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	11
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch	10
6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis	10
Electrochemical performance of sodiated 1,4-benzoquinone conformers	10
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds	10
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	10
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	10
Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration	10
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research	9
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	9
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	9
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	9
Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study	9
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a	9
Molecular dynamic simulation suggests stronger interaction of Omicron-spike with ACE2 than wild but weaker than Delta SARS-CoV-2 can be blocked by engineered S1-RBD fraction	9
Kai M. Siegbahn (1918‒2007): a pioneer in high-resolution electron spectroscopy	9
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	9
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations	9
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing	9
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	9
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	9

Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation	8
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis	8
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	8
Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities	8
Molecular and electronic structures, bonding analysis, and UV–Vis spectra predictions of quinolino[3,2-b]benzodiazepine and quinolino[3,2-b]benzoxazepine metal transition M(L)2Cl2 and M(L)Cl2 complexe	8
A DFT study on the Sc(OTf)3 catalyzed hetero Diels–Alder reaction of N-tosylhydrazones and ortho-quinone methides: energetic aspects, selectivities, and molecular mechanism	8
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	8
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease	8
Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature	8
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	7
Ab initio studies on complexes of ozone with diatomic molecules	7
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	7
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	7
Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid	7
First-principles study of dynamic symmetry in acrylic acid	7
Thermochemistry of monocharged cation substitutions in ionic solids	7
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach	7
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	7
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	7
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	7
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies	7
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	7
Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide	7
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory	7
Exploration of the mechanism of the condensation reaction of Al(OH)4− with a D-gluconate using density functional theory	7
Adsorption behavior of hydrogen selenide gas on the surfaces of pristine and Ni-doped X12Y12 (X=Al, B and Y=N, P) nano-cages: a first-principles study	7
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	7
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	6
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	6
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study	6
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	6
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation	6
Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infect	6
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	6
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory	6
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	6
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne	6
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	6
Features of contraction of solids: cooling vs pressing	6
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection	6
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls	6
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	6
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound	6
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	6
A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives	6
Donald L.D. Caspar (1927–2021)—pioneer of virus structures	6
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	6
Quantum-chemical study of organic reactions mechanisms	6
Antioxidant activities of Alyssum virgatum plant and its main components	6
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations	6
The influence of structural isomerism on luminescence properties of [Re(CO)2(dppv)(pbi)] complexes containing cis-1,2-bis(diphenylphosphino)-ethene and 2-(2-pyridyl)benzimidazole ligands	6
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	6
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	6
How physicists became biologists	6
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data	5
Reminiscing about Ron Gillespie	5
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols	5
Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance	5
A simplistic computational procedure for tunneling splittings caused by proton transfer	5
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism	5
Initiating a new column: Foundation of structural science	5
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	5
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT	5
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	5
Features of molecular structures of some IPR isomers of C96 fullerene	5
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
150 years of stereochemistry—selected examples	5
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry	5
The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study	5
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	5
Interactions between favipiravir and a BNC cage towards drug delivery applications	5
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study	5
Evolution detection of phenol by pristine BN nanocone: chemical quantum study	5
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	5
Semi-coordination Cu–O bond on a copper complex featuring O,O-donor ligand as potential antibacterial agent: green synthesis, characterization, DFT, in-silico ADMET profiling and molecular docking stu	5
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin	5
Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study	5
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	5
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	5

Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	5
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study	5
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide	4
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation	4
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	4
In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	4
Bruce Merrifield centennial: pioneer of chemical synthesis on solid matrix	4
A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT ca	4
On using DFT to construct an IR spectrum database for PFAS molecules	4
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	4
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	4
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study	4
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	4
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters	4
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	4
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	4
Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 therapy	4
Quantum mechanical modeling unveils the effect of substitutions on the activation barriers of the Diels–Alder reactions of an antiviral compound 7H-benzo[a]phenalene	4
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
A computational perspective on the changes made in the structural, optical, and electronic properties of melamine and picric acid/quinol with the formation of charge transfer complexes	4
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction	4
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	4
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	4
A DFT study of the adsorption of vanillin on Al(111) surfaces	4
David Harker—a life for crystallography	4
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	4
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	4
Dynamic stereochemistry at work: Configurational lability of nitrogen and sulfur atoms within a sulfonamide moiety as a cause of forming supramolecular diastereomers in crystals	4
DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol	4
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures	4
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal	4
Identification of potent, non-toxic, selective CDK2 inhibitor through the pharmacophore-based scaffold hopping, molecular dynamics simulation-assisted molecular docking study, Lee Richard contour map	4
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations	4
Structures and energetics of darunavir and active site amino acids of native and mutant HIV–1 protease: a computational study	4
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study	4
Synthesis of 3,4-dihydro-1,3,5-triazin-2(1H)-one derivatives by recycling 2H-1,3,5-oxadiazine-2,4(3H)-diimines: their spectral characteristics and molecular structure	4