Structural Chemistry

Article	Citations
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	55
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	46
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	44
Structural diversity and the role of solvents in supramolecular arrangement of FeIIIPc(CN)(H2O) solvate crystals	41
Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies	39
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	37
Thiadiazole-furazan compounds: decomposition mechanism study by RMD and DFT	33
A DFT-based study to understand the adsorption of alanine on carbon nanocups	31
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	30
Polymorphism and weak noncovalent interactions with unique halogen bonding in the supramolecular assemblies of (Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate	28
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	26
On substituent effect in 1,n–homodisubstituted polyenes	26
Avogadro constant and molecular crystals	24
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	22
A DFT investigation of coordination isomerism of trans-[Cu(en)2(Sdz)2]: an overview of structural stability, bonding, non-covalent interactions and molecular docking	22
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses	20
Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory	20
Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile	19
On the relative stability of the tautomers of ethyl acetoacetate	19
Investigation of the impact of DMSO and H2O solvents on the electronic and photovoltaic properties of graphene-oxide nanostructures: A DFT study	18
Exploration of the eigenvectors of the localization delocalization matrices for rutile TiO2 finite unit cells and solids: from resonance to QTAIM	18
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	18
A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity	18
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis	17
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	17

Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	17
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	17
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	16
Structures and electronic properties of first-row transition metal regulated Anderson-type polyoxometalates for covalent organic frameworks	16
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	16
Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles	16
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	15
Theoretical study of the formation of pyrazole and indazole carbamic acids	15
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	15
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-	14
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	14
Phthalocyanine-based single-atom catalysts as electrocatalysts for chlorine evolution reaction	14
Effects of substituents on the charge transport properties and nonlinear optical responses of TMCz-BO	14
In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms	14
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	13
Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response	13
DFT study on interaction of some pharmaceutical residues with 4-nitrotoluene: a model system for nitro-functionalized material	13
Synthesis, structural features, and in vitro anticancer assessment of zinc(II) complexes with quinolinone-derived ligands	13
Synthesis, characterization, Hirshfeld surface analysis and DFT studies of novel hydralazine-based compounds	13
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	12
Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches	12
Crystal and molecular structures of benzoylpyrenes and acetylpyrenes. E-, Z-, M- & P-stereodescriptors	12
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	12
Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe	12
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	11
Structural, electronic, and energetic modifications in alkali metal-doped Ge₁₂C₁₂ nanocages for tuning nonlinear optical response, energetic offsets, and charge transfer dynamics: computational insigh	11
Unveiling the resemblances in structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 clusters for n = 3–20	11
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	11
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	11
Two new anionic metal-organic frameworks based on scandium(III) and 2,5-thiophenedicarboxylate ligands: synthesis, structure and application	11
Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons	11
Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study	11
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors	11
DFT study of cisplatin encapsulation within single-walled boron phosphide nanotubes	10
Molecular dynamics simulations of the mechanically induced crystallization of carbamazepine’s trigonal polymorph, CBZ(II)	10
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment	10
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	10
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	10
Structure of alkylammonium cations and its effect on the thermal properties of alkylammonium hydrogen sulfates	10
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	10
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	10
Electrochemical performance of sodiated 1,4-benzoquinone conformers	10
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	10
Structural topology of the vector field of the electronic virial energy density gradient in relation to the electron-transfer-induced responsive phenomenon	10
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution	10
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules	10
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	9
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	9
Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study	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

Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters	9
Structural and electronic insights into vanillin sulfonates: a spectroscopic and DFT study	9
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	9
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	9
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	9
Interplay and cooperativity of non-covalent interactions in water-mediated supramolecular assembly of a 1,2,3-triazole–quinoxalin-2-one derivative	9
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	9
Chiral spiral cyclic twins. III. Twins galore	9
Resonance hybrid state in novel cyclopentadienyl furan-fused systems: a key determinant for nonlinear optical properties optimization	9
Exploring the impact of terminal and central positions of polycyclic aromatic cores on aromaticity and NLO properties: a systematic computational analysis under various solvation methods	8
Nickel(II) complexes with a tetraazamacrocyclic diene ligand and its isomeric 'ane' forms: Synthesis, characterization, and antibacterial activities	8
Thermochemistry of monocharged cation substitutions in ionic solids	8
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory	8
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	8
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis	8
About the concept of electron localization	8
Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions?	8
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	8
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	8
Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide	8
Dual-atom catalysts based on PN-co-doped graphene: a comparative study of iron, cobalt, and nickel for ORR	8
Hydrogen-bonded supramolecular assemblies of novel 18-crown-6 with guanidinium and aminoguanidinium thiosulfates: synthesis, crystal structures, spectroscopic characterization, and topological feature	8
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	8
Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation	8
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	8
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	8
A simple exercise of structure correlation to investigate tetrachlorocuprate geometric preferences and discuss data mining literacy	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
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
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	7
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	7
The structure of symmetric azoazoles according to ab initio computations	7
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	7
From the problem of molecular structure to emergent potential energy surfaces	7
Correction to: Comprehensive quantum-chemical, spectroscopic, topological, and molecular docking investigation of 4FCA and 4MCA as potential anticancer agents targeting human estrogen receptor alpha	7
Yury T. Struchkov centennial: a life for crystallography	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
How many unique bonds linking structural units are needed to form a crystal structure?	7
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	7
Commentary on defining noncovalent and metal-coordination Lewis-type interactions: Lewis acid–base assignment, electrostatic-potential hole notation, and interatomic charge transfer	7
Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response	6
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound	6
Solvent assisted synthesis and characterization of 2D and 3D cadmium metal–organic framework	6
Exploration of the mechanism of the condensation reaction of Al(OH)4− with a D-gluconate using density functional theory	6
Theoretical insights into the mechanism of Lewis acid-catalysed Diels-Alder reaction between hydroxy-ester dienophile and isoprene: origin of regio- and stereoselectivity	6
Theoretical and spectroscopic insights into a unique copper(II) carboxylate co-crystal: π-stacking, hydrogen bonding network, structural features, semiconductor potential, antimicrobial, and molecular	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
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	6
Correction to: The CH2O@C60 complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method	6
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	6
Citrate-Bound iron oxide molecules in ionic liquid environments: Solvation, spin-state energetics, and bond dissociation	6
Quantum crystallography and topological analysis of imine compounds via HAR, QTAIM, and 3D IRI mapping	6
DFT study on B doping concentration-dependent electronic structure and OER catalytic performance of double-vacancy Cr-N-C catalysts	6
A series of cannabinoids including, cannabidiol, cannabigerol, cannabichromene, and Δ8- and Δ9-tetrahydrocannabinol are estimated using synthetic and retrosynthetic analysis, group additivity, and exp	6
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	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
Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis	6
Racemic mimic crystal pairs-part 8. thalidomide – a feared blessing/curse of yore - a crystallographic analysis	6
Features of contraction of solids: cooling vs pressing	6
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	6
Current state of the problem of crystal nucleation	6
Structure and conformations of N-iodophenyl-substituted cyclic P2N2 ligands	6
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	6
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	6
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	6
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	6
Features of the crystal-structural landscape of noncovalent interactions in predicted and experimentally studied forms of ROY	6
Delocalization and geometries in the P-function of thiophosphinic derivatives: tautomerism and supramolecular interactions	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
On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level	6
First-principles study of dynamic symmetry in acrylic acid	6
Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis	5
A quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives	5
Hydrogen storage using Li+ decorated bicyclo[2.2.1]hepta-2,5-diene molecule: A theoretical investigation	5
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	5
Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular d	5
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	5
150 years of stereochemistry—selected examples	5
Growth behavior and physicochemical properties evolution of transition metal atoms substituted in small arsenic clusters: a DFT study	5

Nickel(II) complexes with 2-aminomethylbenzimidazole: crystal structures and Hirshfeld surface analysis	5
Barrier to rotation of the unsubstituted Cp-ring in the crystal of rac-N,N-dimethyl-1-ferrocenylethylamine hydrobenzoate	5
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry	5
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin	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
Dual metallosalen ligands in covalent organic frameworks: structures and electronic properties of TM2C22H18N4O2 (TM = Sc-Zn, Y-Cd)	5
Synthesis and spectroscopic and structural characterization of a new polymorph of potassium peroxodicarbonate K2[C2O6]	5
Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States	5
Restoring immune tolerance in autoimmune hepatitis: therapeutic implications of the 2025 Nobel prize discoveries	5
Estimation of the vaporization enthalpies of codeine (C) and morphine (M) by correlation gas chromatography using alcohols as standards. A comparison to the values of a series of opioids including C a	5
Tuning D- π-A dyes for efficient performance: a two-step strategy via π-bridge and electron donor optimization	5
Alan Mackay and the Local Theorem	5
Simulation of polydimethylsiloxane-water partition coefficients for organic compounds using the CORAL software	5
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols	5
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	5
Selected structural highlights of f-element compounds	5
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data	5
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	5
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	5
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	5
Generalization of localization delocalization matrices to k-tuple electron number and non QTAIM partitions of the charge density	5
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	5
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	5
Electronic, mechanical and hydrogen storage properties of dynamically stable BeAH3 (A = Al, Si, P, S and Cl) hydrides with zero point energy correction	5
Quantum-chemical study of organic reactions mechanisms	5
Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks	5
Rational design of fluorinated central cores via peripheral acceptor modification: a DFT/TD-DFT exploration for high-performance organic solar cells	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods	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
Piperazine-thiophene hybrid as a promising SGLT2 inhibitor: insights from DFT and molecular docking studies	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
Structural organization and electronic properties of a hydrogen-bond-linked Ni(II) sulfonamide: crystallographic, Hirshfeld surface and DFT investigation	4
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	4
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	4
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	4
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	4
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	4
Fluorescence quenching and electronic interaction of (S)-5-(dimethylamino)-N-(1-phenylethyl)naphthalene-1-sulfonamide for selective nitroaromatic detection and DFT study	4
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study	4
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection	4
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study	4
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	4
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	4
Size of isolated atoms	4
Core composition controlled hydrogen adsorption and atomic pressure effects in Pd$$_{32}$$Ir$$_N$$Rh$$_{6-N}$$ nanoclusters	4
Chemical change: how quantum chemical resonance conceptions restore common-sense understanding of Schrödinger’s cat and Wigner’s impossible-life paradoxes	4
Towards an absolute aromaticity scale from localization-delocalization matrix approach	4
Sc/Ti functionalized defective C20 as promising materials for hydrogen storage: a theoretical study	4
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	4
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	4
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	4
Design, synthesis, and theoretical analysis of anthracene-based sensitizers for enhanced dye-sensitized solar cell efficiency	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
Theoretical studies on the effects of solvents on the mechanisms of configuration transformation of ε-CL-20	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
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal	4
Imidazole-based materials as effective hole transporters for perovskite photovoltaics: a computational DFT study	4
James D. Watson (1928–2025)	4
Darleane C. Hoffman centennial: A life for nuclear chemistry	4
Decoding intermolecular interactions of 4-phenyl-5-(2-thienyl)-2,4-dihydro-3 H-1,2,4-triazole-3-thione: Insights from X-ray diffraction and energy decomposition analysis	4
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	4
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation	4
Investigating ionization-induced stability shifts in Watson–Crick AT and AU base pairs: an electron density approach using DFT	4
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	4
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide	4
Reminiscing about Ron Gillespie	4
Non-centrosymmetric polymorphs and isomers of hydroxy-nitro derivatives of nicotinic acid: Contrasting densities and convergent packing motifs	4
Bimetallic doping of benzocryptand with alkaline earth metals for outstanding nonlinear optical response; a DFT study	4
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	4
A DFT study of the adsorption of vanillin on Al(111) surfaces	4
Structural arrangement and computational exploration of guanidinium-based hydrogen-bonded organic frameworks	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
Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one	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
From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science	4