Structural Chemistry

Article	Citations
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	45
Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile	45
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	42
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	42
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	41
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	39
A DFT-based study to understand the adsorption of alanine on carbon nanocups	36
Polymorphism and weak noncovalent interactions with unique halogen bonding in the supramolecular assemblies of (Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate	36
Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies	35
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	35
Fragment-based inhibitor design for SARS-CoV2 main protease	32
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	32
Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory	29
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	29
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	29
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses	29
On substituent effect in 1,n–homodisubstituted polyenes	28
Structural diversity and the role of solvents in supramolecular arrangement of FeIIIPc(CN)(H2O) solvate crystals	25
A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity	25
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	24
In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms	23
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	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
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	21

Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	20
Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches	19
Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles	19
Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response	18
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	18
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	18
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	18
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	18
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	17
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis	17
The conceptual power of the Hellmann–Feynman theorem	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
Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe	16
Unveiling the resemblances in structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 clusters for n = 3–20	16
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	16
Structure of alkylammonium cations and its effect on the thermal properties of alkylammonium hydrogen sulfates	15
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	15
Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study	15
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	14
Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons	14
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	14
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	14
Crystal and molecular structures of benzoylpyrenes and acetylpyrenes. E-, Z-, M- & P-stereodescriptors	13
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	13
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment	13
Forty years of quasicrystals: a bumpy road to triumph	13
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors	13
Structural, electronic, and energetic modifications in alkali metal-doped Ge₁₂C₁₂ nanocages for tuning nonlinear optical response, energetic offsets, and charge transfer dynamics: computational insigh	13
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	13
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters	13
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	13
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR	13
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	13
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
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	12
Electrochemical performance of sodiated 1,4-benzoquinone conformers	12
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	12
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch	12
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules	12
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution	12
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research	12
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	12
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	12
About the concept of electron localization	12
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	12
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	12
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing	12
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a	12
Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions?	11
Chiral spiral cyclic twins. III. Twins galore	11

Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study	11
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	11
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	11
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	10
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	10
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	10
Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature	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
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	10
Kai M. Siegbahn (1918‒2007): a pioneer in high-resolution electron spectroscopy	10
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds	10
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	10
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	10
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	9
Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation	9
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	9
Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities	9
Ab initio studies on complexes of ozone with diatomic molecules	9
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory	9
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease	9
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	9
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	9
Dual-atom catalysts based on PN-co-doped graphene: a comparative study of iron, cobalt, and nickel for ORR	9
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	9
Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide	8
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach	8
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	8
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	8
Chemical structure and its evolution in terms of the superimposed electrostatic, exchange, and total static force fields, and the role of the electronic forces in atomic charge redistribution	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
How many unique bonds linking structural units are needed to form a crystal structure?	8
Thermochemistry of monocharged cation substitutions in ionic solids	8
A simple exercise of structure correlation to investigate tetrachlorocuprate geometric preferences and discuss data mining literacy	8
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	8
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis	8
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	8
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	8
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	8
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	8
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	8
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	8
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study	7
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	7
Correction to: The CH2O@C60 complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method	7
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	7
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	7
Solvent assisted synthesis and characterization of 2D and 3D cadmium metal–organic framework	7
First-principles study of dynamic symmetry in acrylic acid	7
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory	7
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	7
Features of contraction of solids: cooling vs pressing	7
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	7
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations	7
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	7
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound	7
Exploration of the mechanism of the condensation reaction of Al(OH)4− with a D-gluconate using density functional theory	7
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	7
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation	7
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	7
Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis	7
Theoretical and spectroscopic insights into a unique copper(II) carboxylate co-crystal: π-stacking, hydrogen bonding network, structural features, semiconductor potential, antimicrobial, and molecular	7
How physicists became biologists	7
Impact of chlorine substitution on supramolecular architecture and non-covalent interactions in Ethyl 2-amino-6-chloro-4-aryl-7-hydroxy-4H-benzo[4,5-e]pyran-3-carboxylate Isomers: a combined experimen	7
Current state of the problem of crystal nucleation	7
A series of cannabinoids including, cannabidiol, cannabigerol, cannabichromene, and Δ8- and Δ9-tetrahydrocannabinol are estimated using synthetic and retrosynthetic analysis, group additivity, and exp	7
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	7
Donald L.D. Caspar (1927–2021)—pioneer of virus structures	6
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	6
Quantum-chemical study of organic reactions mechanisms	6
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data	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
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 evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	6
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	6
Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States	6
Nicotinamide complexes of metal(II) furan-2-carboxylates: synthesis, determination of crystal structures, Hirshfeld surface analysis, and in vitro and in silico evaluation of inhibitory properties on	6
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	6
Initiating a new column: Foundation of structural science	6
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	6

Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	6
Hydrogen storage using Li+ decorated bicyclo[2.2.1]hepta-2,5-diene molecule: A theoretical investigation	6
Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular d	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
Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis	6
Growth behavior and physicochemical properties evolution of transition metal atoms substituted in small arsenic clusters: a DFT study	6
Evolution detection of phenol by pristine BN nanocone: chemical quantum study	6
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	6
Tuning D- π-A dyes for efficient performance: a two-step strategy via π-bridge and electron donor optimization	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
Alan Mackay and the Local Theorem	6
Synthesis and spectroscopic and structural characterization of a new polymorph of potassium peroxodicarbonate K2[C2O6]	6
150 years of stereochemistry—selected examples	5
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	5
Selected structural highlights of f-element compounds	5
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	5
Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study	5
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	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
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	5
Piperazine-thiophene hybrid as a promising SGLT2 inhibitor: insights from DFT and molecular docking studies	5
Nickel(II) complexes with 2-aminomethylbenzimidazole: crystal structures and Hirshfeld surface analysis	5
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry	5
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
Bimetallic doping of benzocryptand with alkaline earth metals for outstanding nonlinear optical response; a DFT study	5
Barrier to rotation of the unsubstituted Cp-ring in the crystal of rac-N,N-dimethyl-1-ferrocenylethylamine hydrobenzoate	5
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide	5
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	5
David Harker—a life for crystallography	5
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	5
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	5
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols	5
Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks	5
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin	5
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	5
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	5
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	5
Reminiscing about Ron Gillespie	5
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	5
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	5
Functional roles of the electronic force fields in supramolecules and molecular crystals. Estimating the exchange-force component contributions from the inner-crystal electron density	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
Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one	4
Structural arrangement and computational exploration of guanidinium-based hydrogen-bonded organic frameworks	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
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal	4
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation	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
A DFT study of the adsorption of vanillin on Al(111) surfaces	4
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
Designing low gas-phase enthalpy of formation based energetic molecules in python for high energy density materials chemical space	4
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study	4
José Elguero – an introduction and tribute	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
Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells	4
Size of isolated atoms	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
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	4
Theoretical studies on the effects of solvents on the mechanisms of configuration transformation of ε-CL-20	4
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures	4
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT 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
Investigating ionization-induced stability shifts in Watson–Crick AT and AU base pairs: an electron density approach using DFT	4
James D. Watson (1928–2025)	4
Retraction Note: Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules	4
Eugene Garfield (1925 − 2017)—a high-impact information scientist	4
Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density th	4
The dubious origin of beryllium toxicity	4
Design, synthesis, and theoretical analysis of anthracene-based sensitizers for enhanced dye-sensitized solar cell efficiency	4
In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	4
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection	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
Fluorescence quenching and electronic interaction of (S)-5-(dimethylamino)-N-(1-phenylethyl)naphthalene-1-sulfonamide for selective nitroaromatic detection and DFT study	4
Spectral characterization of Capparis decidua for their constituent capparine-type alkaloids: a new approach to identify their molecular structure by using experimental and theoretical spectral analys	4
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations	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
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study	4
DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol	4
Comparison of the performance of different “local reactive descriptors” in 3D-QSAR analysis of enantioselective molecules	4
Crystal structure, Hirshfeld surface analysis, and DFT theoretical studies of an azobenzene derivative from powder X-ray diffraction	4
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	4