Structural Chemistry

Article	Citations
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	40
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	40
Fragment-based inhibitor design for SARS-CoV2 main protease	40
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	36
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	35
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	34
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	31
On substituent effect in 1,n–homodisubstituted polyenes	31
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	31
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	30
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	29
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	29
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses	27
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	26
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	25
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	24
Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase	23
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	23
The conceptual power of the Hellmann–Feynman theorem	23
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis	23
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	22
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	22
Theoretical study of the formation of pyrazole and indazole carbamic acids	21
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	21
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	18

In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	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
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	17
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	17
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	17
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors	16
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	16
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	16
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	15
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	15
Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe	15
Fullerenes C100 and C108: new substructures of higher fullerenes	14
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	14
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	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
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR	14
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	14
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	13
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	13
Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study	13
Forty years of quasicrystals: a bumpy road to triumph	12
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters	12
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules	12
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	12
Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration	11
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	11
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution	11
Electrochemical performance of sodiated 1,4-benzoquinone conformers	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
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	11
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	11
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	11
Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study	11
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research	10
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	10
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	10
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a	10
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations	10
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	10
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing	10
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch	10
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	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
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	9
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	9
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds	9
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	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

Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	9
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	8
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	8
Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature	8
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	8
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
Thermochemistry of monocharged cation substitutions in ionic solids	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
Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities	8
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease	8
Ab initio studies on complexes of ozone with diatomic molecules	7
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	7
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	7
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	7
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	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
Exploration of the mechanism of the condensation reaction of Al(OH)4− with a D-gluconate using density functional theory	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
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	7
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	7
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls	7
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies	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
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	7
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach	7
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	7
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	7
First-principles study of dynamic symmetry in acrylic acid	7
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	6
Donald L.D. Caspar (1927–2021)—pioneer of virus structures	6
Features of contraction of solids: cooling vs pressing	6
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	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
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory	6
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation	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
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	6
Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study	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
Quantum-chemical study of organic reactions mechanisms	6
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	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
Antioxidant activities of Alyssum virgatum plant and its main components	6
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	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
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	6
Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular d	6
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	6
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne	6
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	6
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	6
How physicists became biologists	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
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound	6
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	6
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	6
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	6
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	6
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	5
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin	5
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols	5
Features of molecular structures of some IPR isomers of C96 fullerene	5
Evolution detection of phenol by pristine BN nanocone: chemical quantum study	5
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	5
Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study	5
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	5
David Harker—a life for crystallography	5
Reminiscing about Ron Gillespie	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
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	5
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data	5
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	5
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	5
Initiating a new column: Foundation of structural science	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation	5
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	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

A simplistic computational procedure for tunneling splittings caused by proton transfer	5
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	5
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study	5
Interactions between favipiravir and a BNC cage towards drug delivery applications	5
150 years of stereochemistry—selected examples	5
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry	5
Size of isolated atoms	4
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations	4
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	4
A DFT study of the adsorption of vanillin on Al(111) surfaces	4
The dubious origin of beryllium toxicity	4
On using DFT to construct an IR spectrum database for PFAS molecules	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
Bruce Merrifield centennial: pioneer of chemical synthesis on solid matrix	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
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
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	4
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide	4
Theoretical studies on the effects of solvents on the mechanisms of configuration transformation of ε-CL-20	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
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures	4
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	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
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study	4
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	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
A new contribution to the lead and strontium perrhenate chemistry: Synthesis and crystal structures of Pb(ReO4)Cl·2H2O, Pb(ReO4)2·2H2O, {Pb4(OH)4}(ReO4)4·H2O, Sr(ReO4)2·H2O, and Sr(ReO4)2·6H2O	4
In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	4
Structures and energetics of darunavir and active site amino acids of native and mutant HIV–1 protease: a computational study	4
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal	4
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	4
Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one	4
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	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
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
DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol	4
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	4
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study	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
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	4
Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA	3
The study of stereoselectivity and mesomeric effect of N-nitrosamines via 1H NMR spectroscopy	3
On how scientists communicate with their peers	3
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis	3
Synthesis and hydrolytic decomposition of 2-hetaryl[1,2,4]triazolo[1,5-c]quinazolines: DFT study	3
Exploring catalytic mechanisms: Brønsted acid and supramolecular [Ga4L6]12− in nucleophilic substitution reactions	3
Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization	3
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties	3
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations	3
Thermodynamic transformations of entangled bulky organic monomers with long alkyl chains	3
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study	3
(C2N2H10)[Co(HPHO3)2Cl2]: the first phosphite analog of layered hydrogen selenites	3
A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer	3
Comparison of the performance of different “local reactive descriptors” in 3D-QSAR analysis of enantioselective molecules	3
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	3
Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density th	3
Studying the impact of NCS− anion and the steric hindrance of flexible N-donor ligands on the crystal engineering of the mercury(II) coordination polymer	3
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials	3
Kinetic simulation of the reaction between N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) based on density functional theory	3
Complexes of zinc(II) chloride and acetate with propargylimidazoles: synthesis, structure and non-covalent interactions	3
Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I)	3
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies	3
Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study	3
Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center	3
Fabrication and characterization of neodymium-macrocycle and its MDOPE composite antibacterial films	3
Ideal polymethine state of merocyanines in the crystal	3
A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3	3
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study	3
Synthesis, crystal structure, DNA studies, DFT calculation and luminescence properties of a new one dimensional copper(II) compound with 4,4′- trimethylenedipyridine and 2,2′-bipyridine	3
Structural chemistry of mixed-ligand fluoride complexes of uranyl	3
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	3
Paradigms and paradoxes: complementarity in chemical structures—a tribute to Erwin Chargaff	3
Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts	3
Eugene Garfield (1925 − 2017)—a high-impact information scientist	3
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection	3
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer	3
Insights into the structural and interactional aspects of 1-phenyl-5-(thiophen-2-yl)-1H-tetrazole: crystallographic, Hirshfeld surface, computational, and docking analyses	3
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid	3
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation	3
Does P and Se doping effect molecular properties of S,N-heteroacene?	3
Radical scavenging mechanism of aryl carbamate: a computational case study using 3-morpholinopropyl phenyl carbamate	3
Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment	3
The influence of a single water molecule on the reaction of IO + HONO	3
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	3
DFT prediction of Dichlorvos β-cyclodextrin inclusion complex: energetic and non-covalent interaction insights	3
Bis(glycinium) oxalate: effect of deuteration, single crystal neutron diffraction and Raman spectroscopic studies	3
Analysis on the charge transfer and intermolecular interaction of the synthesized biological molecule bis(benzimidazolium) maleate: a comprehensive DFT approach	3
Fragment-based design of SARS-CoV-2 Mpro inhibitors	3
Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M = Fe, Cu or Mn)	3
Structural and energetic evaluation of boron carbide (B₁₆C₁₆) nanocage as a sensing material for A-series nerve agents: a DFT study	3
José Elguero – an introduction and tribute	3
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy	3
Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction	3
Tribute to pioneers: introduction to the contributions on bonding and structure	3