Structural Chemistry

Article	Citations
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	53
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	52
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	51
Fragment-based inhibitor design for SARS-CoV2 main protease	42
Structural diversity and the role of solvents in supramolecular arrangement of FeIIIPc(CN)(H2O) solvate crystals	39
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	38
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	38
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	38
Exploration of the eigenvectors of the localization delocalization matrices for rutile TiO2 finite unit cells and solids: from resonance to QTAIM	35
Investigation of the impact of DMSO and H2O solvents on the electronic and photovoltaic properties of graphene-oxide nanostructures: A DFT study	35
Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile	33
Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory	29
A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity	27
Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies	26
Avogadro constant and molecular crystals	25
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	25
Thiadiazole-furazan compounds: decomposition mechanism study by RMD and DFT	24
A DFT-based study to understand the adsorption of alanine on carbon nanocups	23
On substituent effect in 1,n–homodisubstituted polyenes	23
Polymorphism and weak noncovalent interactions with unique halogen bonding in the supramolecular assemblies of (Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate	20
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses	20
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	20
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	20
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	20
Phthalocyanine-based single-atom catalysts as electrocatalysts for chlorine evolution reaction	18

DFT study on interaction of some pharmaceutical residues with 4-nitrotoluene: a model system for nitro-functionalized material	18
1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	18
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-	18
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	18
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	16
Effects of substituents on the charge transport properties and nonlinear optical responses of TMCz-BO	16
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	16
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis	16
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	16
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	15
Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response	15
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	15
Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles	15
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	15
Structures and electronic properties of first-row transition metal regulated Anderson-type polyoxometalates for covalent organic frameworks	15
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	15
Synthesis, structural features, and in vitro anticancer assessment of zinc(II) complexes with quinolinone-derived ligands	15
Synthesis, characterization, Hirshfeld surface analysis and DFT studies of novel hydralazine-based compounds	14
The conceptual power of the Hellmann–Feynman theorem	14
Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches	14
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	14
Theoretical study of the formation of pyrazole and indazole carbamic acids	14
In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms	14
Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons	13
Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe	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
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	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
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	12
Molecular dynamics simulations of the mechanically induced crystallization of carbamazepine’s trigonal polymorph, CBZ(II)	12
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	12
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR	12
Structure of alkylammonium cations and its effect on the thermal properties of alkylammonium hydrogen sulfates	12
Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study	12
Crystal and molecular structures of benzoylpyrenes and acetylpyrenes. E-, Z-, M- & P-stereodescriptors	12
Two new anionic metal-organic frameworks based on scandium(III) and 2,5-thiophenedicarboxylate ligands: synthesis, structure and application	11
Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors	11
Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters	11
About the concept of electron localization	11
Unveiling the resemblances in structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 clusters for n = 3–20	11
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment	11
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	11
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	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
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	11
Structural topology of the vector field of the electronic virial energy density gradient in relation to the electron-transfer-induced responsive phenomenon	11
On the quest of small molecules that can mimic Psalmotoxin-1, the most powerful peptidic modulator of the acid sensing channel ASIC1a	10
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	10
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	10
Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research	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
Electrochemical performance of sodiated 1,4-benzoquinone conformers	10
Chiral spiral cyclic twins. III. Twins galore	9
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	9
Resonance hybrid state in novel cyclopentadienyl furan-fused systems: a key determinant for nonlinear optical properties optimization	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
Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions?	9
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	9
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	8
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
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	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
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant 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
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
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing	8
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	8
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	8
Yury T. Struchkov centennial: a life for crystallography	8
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease	8
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations	8
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	8
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	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
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis	8
The structure of symmetric azoazoles according to ab initio computations	7
A simple exercise of structure correlation to investigate tetrachlorocuprate geometric preferences and discuss data mining literacy	7
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	7
Dual-atom catalysts based on PN-co-doped graphene: a comparative study of iron, cobalt, and nickel for ORR	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
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	7
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	7
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	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
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	7
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	7
Ab initio studies on complexes of ozone with diatomic molecules	7
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	7
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory	7
Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide	7
How many unique bonds linking structural units are needed to form a crystal structure?	7
Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation	7
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	7
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	7
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	6
Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis	6
How physicists became biologists	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
Current state of the problem of crystal nucleation	6
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	6
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	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
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
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	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
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
Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response	6
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	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
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
Features of the crystal-structural landscape of noncovalent interactions in predicted and experimentally studied forms of ROY	6
DFT study on B doping concentration-dependent electronic structure and OER catalytic performance of double-vacancy Cr-N-C catalysts	6
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound	6
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	6
Hydrogen storage using Li+ decorated bicyclo[2.2.1]hepta-2,5-diene molecule: A theoretical investigation	5
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	5
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	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
Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks	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
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin	5
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	5
Quantum-chemical study of organic reactions mechanisms	5

Restoring immune tolerance in autoimmune hepatitis: therapeutic implications of the 2025 Nobel prize discoveries	5
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	5
Theoretical and spectroscopic insights into a unique copper(II) carboxylate co-crystal: π-stacking, hydrogen bonding network, structural features, semiconductor potential, antimicrobial, and molecular	5
Correction to: The CH2O@C60 complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method	5
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	5
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	5
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	5
Rational design of fluorinated central cores via peripheral acceptor modification: a DFT/TD-DFT exploration for high-performance organic solar cells	5
Alan Mackay and the Local Theorem	5
Selected structural highlights of f-element compounds	5
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	5
Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry	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
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	5
Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States	5
Growth behavior and physicochemical properties evolution of transition metal atoms substituted in small arsenic clusters: a DFT study	5
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis	5
Barrier to rotation of the unsubstituted Cp-ring in the crystal of rac-N,N-dimethyl-1-ferrocenylethylamine hydrobenzoate	5
Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular d	5
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods	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
Initiating a new column: Foundation of structural science	5
Tuning D- π-A dyes for efficient performance: a two-step strategy via π-bridge and electron donor optimization	5
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data	5
Delocalization and geometries in the P-function of thiophosphinic derivatives: tautomerism and supramolecular interactions	5
Generalization of localization delocalization matrices to k-tuple electron number and non QTAIM partitions of the charge density	5
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	5
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	4
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	4
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	4
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
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	4
Fluorescence quenching and electronic interaction of (S)-5-(dimethylamino)-N-(1-phenylethyl)naphthalene-1-sulfonamide for selective nitroaromatic detection and DFT study	4
From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science	4
The dubious origin of beryllium toxicity	4
Bimetallic doping of benzocryptand with alkaline earth metals for outstanding nonlinear optical response; a DFT study	4
Size of isolated atoms	4
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	4
Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one	4
Reminiscing about Ron Gillespie	4
Piperazine-thiophene hybrid as a promising SGLT2 inhibitor: insights from DFT and molecular docking studies	4
David Harker—a life for crystallography	4
Darleane C. Hoffman centennial: A life for nuclear chemistry	4
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	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
Nickel(II) complexes with 2-aminomethylbenzimidazole: crystal structures and Hirshfeld surface analysis	4
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	4
A DFT study of the adsorption of vanillin on Al(111) surfaces	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
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	4
Design, synthesis, and theoretical analysis of anthracene-based sensitizers for enhanced dye-sensitized solar cell efficiency	4
Investigating ionization-induced stability shifts in Watson–Crick AT and AU base pairs: an electron density approach using DFT	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
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
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
Asymmetrical curcumin derivative: synthesis, structural exploration, Hirshfeld surface analysis, and computational study	4
Correlation between crystal structure and color fading in the solid-state photochromism of viologen derivatives	4
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
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	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
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols	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
150 years of stereochemistry—selected examples	4
Towards an absolute aromaticity scale from localization-delocalization matrix approach	4
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	4
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection	4
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study	4
Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells	4
Non-centrosymmetric polymorphs and isomers of hydroxy-nitro derivatives of nicotinic acid: Contrasting densities and convergent packing motifs	4
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	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 silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	4
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	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
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	4
Imidazole-based materials as effective hole transporters for perovskite photovoltaics: a computational DFT study	4
Simulation of polydimethylsiloxane-water partition coefficients for organic compounds using the CORAL software	4
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures	4