Structural Chemistry

Article	Citations
Elucidation of the enantiomer migration order of atenolol by theoretical calculations	54
Discovery of slow neutrons 90 years ago – A tribute to Enrico Fermi	43
Fragment-based inhibitor design for SARS-CoV2 main protease	40
Impact of hetero-atom doping on electronic structure and reactivity of anionic Al13− cluster: a combined density functional theory and global optimization investigation	40
Structural diversity and the role of solvents in supramolecular arrangement of FeIIIPc(CN)(H2O) solvate crystals	39
Crystal structure and Hirshfeld surface analysis of copper(II) β-aminovinyl ketone complexes	38
Investigation of the impact of DMSO and H2O solvents on the electronic and photovoltaic properties of graphene-oxide nanostructures: A DFT study	36
Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory	35
Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile	35
Trimethoxyphenyl-1,2,4-triazol-3-ones: synthesis, characterization, DFT, antimicrobial and acetylcholinesterase inhibitory activities with molecular docking and dynamics studies	30
Salts containing different amino acids: l-argininium ( +) sarcosine halogenides	28
Thiadiazole-furazan compounds: decomposition mechanism study by RMD and DFT	27
A DFT-based study to understand the adsorption of alanine on carbon nanocups	26
On substituent effect in 1,n–homodisubstituted polyenes	25
Avogadro constant and molecular crystals	23
Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety	23
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides	21
New bis-azido iron(III) meso-arylporphyrin complex: spectroscopic characterization, solid state molecular structure, DFT, MEP, QTAIM calculations and Hirshfeld surface analyses	21
Polymorphism and weak noncovalent interactions with unique halogen bonding in the supramolecular assemblies of (Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate	20
A new series of pyrazoles-based compounds: synthesis, HOMO–LUMO analysis, MEP, quantum reactivity, and in silico covid-19 activity	20
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate	20
Exploration of the eigenvectors of the localization delocalization matrices for rutile TiO2 finite unit cells and solids: from resonance to QTAIM	19
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	19
Effect of hydrophobic groups on adsorption of arginine-based amino acids to solid surfaces in water	18
Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis	18

1,10-Phenanthroline-5,6-dione-bridged FeCo complexes: a DFT investigation of the electronic lability	18
Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles	17
Structures and electronic properties of first-row transition metal regulated Anderson-type polyoxometalates for covalent organic frameworks	17
Structural evolution and electronic properties of medium-sized CrSin−/0 (n = 19–25) clusters	17
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	17
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application	16
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	16
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands	16
Synthesis, structural features, and in vitro anticancer assessment of zinc(II) complexes with quinolinone-derived ligands	16
Theoretical study of the formation of pyrazole and indazole carbamic acids	16
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR	15
Effects of substituents on the charge transport properties and nonlinear optical responses of TMCz-BO	15
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	15
In silico investigation of doped AlN nanotubes for artemether detection and adsorption: insights into electronic and non-covalent interaction mechanisms	15
Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches	15
Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach	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
Synthesis, characterization, Hirshfeld surface analysis and DFT studies of novel hydralazine-based compounds	14
DFT study on interaction of some pharmaceutical residues with 4-nitrotoluene: a model system for nitro-functionalized material	14
Phthalocyanine-based single-atom catalysts as electrocatalysts for chlorine evolution reaction	14
Molecular electronic structure and optical properties of benzo[imidazole]–benzo[thiazole] coupled derivatives using DFT and TD-DFT probe	13
Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons	13
Designing of azacryptand based alkaline earthides with record enhancement in nonlinear optical response	13
The structure and Hirshfeld surface analysis of the 4-amino 3-nitrobenzoic acid triclinic polymorph	13
DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept	13
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
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties	12
Structural, electronic, and energetic modifications in alkali metal-doped Ge₁₂C₁₂ nanocages for tuning nonlinear optical response, energetic offsets, and charge transfer dynamics: computational insigh	12
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines	12
Unveiling the resemblances in structures and electronic properties of Sin, GeSin–1, and Ge2Sin–2 clusters for n = 3–20	12
Molecular dynamics simulations of the mechanically induced crystallization of carbamazepine’s trigonal polymorph, CBZ(II)	11
Structure of alkylammonium cations and its effect on the thermal properties of alkylammonium hydrogen sulfates	11
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	11
Two new anionic metal-organic frameworks based on scandium(III) and 2,5-thiophenedicarboxylate ligands: synthesis, structure and application	11
A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine	11
About the concept of electron localization	11
Study insights into the different cyclization mechanisms of ethyl cyanoacetate with salicylaldehyde and efficient synthesis of coumarin-3-carboxylate ester	11
DFT study of cisplatin encapsulation within single-walled boron phosphide nanotubes	11
Structural topology of the vector field of the electronic virial energy density gradient in relation to the electron-transfer-induced responsive phenomenon	11
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment	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
Electrochemical performance of sodiated 1,4-benzoquinone conformers	10
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry	10
Theoretical study on the conformation and aromaticity of [13] to [33] double-stranded cyclophanes encompassing three benzene subunits	10
Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study	10
Tri-tert-butyl methane and its halogen analogues: a computational study of intramolecular interactions in a family of sterically crowded molecules	10
Isomers and neutral precursors of the cyclopentenium ion, cyclo-C5H7+: structural diversity, vibrational spectra, and charge distribution	10
Chiral spiral cyclic twins. III. Twins galore	10

Applications of chem-bioinformatic, chemometric and machine learning approaches for COVID-19 related research	10
Electronic effects of the substituted dopants on stability and reactivity of difuranosilapyridine-4-ylidenes: DFT approach	10
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	9
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing	9
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	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
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	9
Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions?	9
In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations	9
Resonance hybrid state in novel cyclopentadienyl furan-fused systems: a key determinant for nonlinear optical properties optimization	9
Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment	8
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol	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
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis	8
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	8
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory	8
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes	8
The quadruple bond – 60 years – a tribute to F. Albert Cotton and other pioneers	8
Yury T. Struchkov centennial: a life for crystallography	8
Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co–Rh nanoalloys	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
The structure of symmetric azoazoles according to ab initio computations	8
Preparation and characterization of l-cystinium(2+) bis-iodide monohydrate and l-cystinium(2+) bis-triiodide	8
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study	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
Dual-atom catalysts based on PN-co-doped graphene: a comparative study of iron, cobalt, and nickel for ORR	8
Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by •OH radical in aqueous media	8
How many unique bonds linking structural units are needed to form a crystal structure?	8
Phase change enthalpies of some monosubstituted derivatives of adamantane: an experimental and theoretical study	7
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	7
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	7
Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process	7
Crystal structure and triboluminescence of europium(III) tetrakis-thenoyl trifluoroacetonate with outer-sphere organic cation	7
Commentary on defining noncovalent and metal-coordination Lewis-type interactions: Lewis acid–base assignment, electrostatic-potential hole notation, and interatomic charge transfer	7
Theoretical study on the isomerization mechanism of azobenzene derivatives on graphene substrate	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 simple exercise of structure correlation to investigate tetrachlorocuprate geometric preferences and discuss data mining literacy	7
Ab initio studies on complexes of ozone with diatomic molecules	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
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
Remembering Alan L. Mackay (1926–2025)—a scientists’ scientist in the footsteps of Lucretius	7
Charge-localized aza-12-crown based alkalides with exceptional nonlinear optical response	6
On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level	6
How physicists became biologists	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
Features of contraction of solids: cooling vs pressing	6
Orbital effects in superconductivity involving correlated electron pairs oscillating in resonant quantum States	6
Quantum crystallography and topological analysis of imine compounds via HAR, QTAIM, and 3D IRI mapping	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
DFT study on B doping concentration-dependent electronic structure and OER catalytic performance of double-vacancy Cr-N-C catalysts	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
Structure and conformations of N-iodophenyl-substituted cyclic P2N2 ligands	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
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
Current state of the problem of crystal nucleation	6
Features of the crystal-structural landscape of noncovalent interactions in predicted and experimentally studied forms of ROY	6
Stabilization of cyclo-N6 by insertion into [18]-annulene: a DFT study	6
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies	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
Generalization of localization delocalization matrices to k-tuple electron number and non QTAIM partitions of the charge density	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
Electronic structure of curcuminoids with potential medicinal applications: a theoretical insight	6
First-principles study of dynamic symmetry in acrylic acid	6
Thermochromic photoluminescence of phosphine-supported dinuclear copper‒halide complexes	6
A DFT study of antioxidant potential of vanilla seed extracts by double H + /e − mechanism	6
A comparative DFT study on antioxidative activity of 3- and 4-phenylcoumarins: an aspect of structure, electronics, mechanism, kinetics, and metal chelate relations	5
Hydrogen storage using Li+ decorated bicyclo[2.2.1]hepta-2,5-diene molecule: A theoretical investigation	5
Synthesis and spectroscopic and structural characterization of a new polymorph of potassium peroxodicarbonate K2[C2O6]	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
Quantum chemical insights into the role of azocyclic donors on second and third-order NLO responses of organic frameworks	5
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	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 study of organic reactions mechanisms	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

Computational study of the bonding in η3-propargyl complexes of platinum and related species using MO, NBO, and QTAIM analysis	5
Synthesis and structural characterization of new layered hydroselenites (enH2)[Ni(HSeO3)2Br2] and (dmedaH2)[Ni(HSeO3)2X2], X = Cl, Br	5
Racemic mimic crystal pairs-part 8. thalidomide – a feared blessing/curse of yore - a crystallographic analysis	5
Restoring immune tolerance in autoimmune hepatitis: therapeutic implications of the 2025 Nobel prize discoveries	5
Tuning D- π-A dyes for efficient performance: a two-step strategy via π-bridge and electron donor optimization	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
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
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	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
Density functional theory investigation of interactions between phenolic compounds and water or hydrophobic deep eutectic solvent	5
Alan Mackay and the Local Theorem	5
Correction to: The CH2O@C60 complex: structural, energetic, and vibrational properties from the electron-correlation DF-LMP2 method	5
Dual metallosalen ligands in covalent organic frameworks: structures and electronic properties of TM2C22H18N4O2 (TM = Sc-Zn, Y-Cd)	5
Adamantane-linked 1,2,4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis	5
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	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
Experimental and computational investigations of two N′-(adamantan-2-ylidene)-substituted benzohydrazide derivatives: crystal structures, antiproliferative activity, molecular docking, and molecular d	5
Enhanced antioxidant properties of novel curcumin derivatives: a comprehensive DFT computational study	5
Rational design of fluorinated central cores via peripheral acceptor modification: a DFT/TD-DFT exploration for high-performance organic solar cells	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
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches	5
Growth behavior and physicochemical properties evolution of transition metal atoms substituted in small arsenic clusters: a DFT study	5
Paradoxes and paradigms: the stabilization/resonance energy of some –C(O)– species: acetyl derivatives, metal carbonyls, and amides alike	5
Vertexane and related molecules: a computational exploration with contemporary quantum chemistry methods	5
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data	5
The first examples of nitrobenzoate coordinated ruthenium(II) organometallics: reaction conditions driven product formation	5
Delocalization and geometries in the P-function of thiophosphinic derivatives: tautomerism and supramolecular interactions	5
Optimization, spectral characterization, QSAR, and molecular docking analyses of newly designed boron compounds	4
Structural arrangement and computational exploration of guanidinium-based hydrogen-bonded organic frameworks	4
Towards an absolute aromaticity scale from localization-delocalization matrix approach	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
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study	4
Design, synthesis, and theoretical analysis of anthracene-based sensitizers for enhanced dye-sensitized solar cell efficiency	4
Crystal structure of (Z)-10-(bromoiodomethylene)phenanthren-9(10H)-one: halogen bond and mechanism implication	4
Darleane C. Hoffman centennial: A life for nuclear chemistry	4
Rudolph A. Marcus at 100 – theoretician of electron transfer reactions	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
Reminiscing about Ron Gillespie	4
Correction to: Determination of dissociation constants of cephalosporin antibiotics by cellmetry method	4
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	4
Benzothiazole and benzoxazole promoted cleavage of Ru − C(aryl) bond in a four-membered ortho-metalated ruthenium(II) organometallics	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
Investigating ionization-induced stability shifts in Watson–Crick AT and AU base pairs: an electron density approach using DFT	4
Fluorescence quenching and electronic interaction of (S)-5-(dimethylamino)-N-(1-phenylethyl)naphthalene-1-sulfonamide for selective nitroaromatic detection and DFT study	4
Piperazine-thiophene hybrid as a promising SGLT2 inhibitor: insights from DFT and molecular docking studies	4
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
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
James D. Watson (1928–2025)	4
A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation	4
In silico investigations of high-energy density properties and effect of ring fusion on dinitropyrazole derivatives	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
Identification of multi-targeting natural antiviral peptides to impede SARS-CoV-2 infection	4
Paradoxes and Paradigms: elements and compounds: similar names, very different energetics	4
From X-ray diffraction to molecular simulations: celebrating Professor Angelo Gavezzotti’s contributions to crystal science	4
David Harker—a life for crystallography	4
Solvent-assisted investigation of NLO responses of 3,5-dihydroxybenzoic acid and pyrazine-2-carboxamide cocrystal	4
Synthesis, crystal structure, and biological activity of menthol-based chiral quaternary phosphonium salts (CQPSs)	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
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures	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
Non-centrosymmetric polymorphs and isomers of hydroxy-nitro derivatives of nicotinic acid: Contrasting densities and convergent packing motifs	4
Design of pyrrole core dopant‑free hole transporting materials for high efficiency perovskite solar cells	4
Imidazole-based materials as effective hole transporters for perovskite photovoltaics: a computational DFT study	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
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	4
Sulfaguanidine-based schiff bases, synthesis, crystal structure, FT-IR, hirshfeld surface analysis, and concise computational study	4
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations	4
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia	4
Consecutive Friedel–Crafts acyl rearrangements and Scholl reactions of dinaphthyl ketones	4
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters	4
Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide	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
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective	4
Size of isolated atoms	4
150 years of stereochemistry—selected examples	4
Synthesis, XRD structure, spectroscopy, hirshfeld surface analysis, and computational and in silico ADME studies of 13-(piperidinyl)parthenolid-9-one	4
Si(IV) cationic superalkalis: [SiCl3(LR3)2]	4
A DFT study of the adsorption of vanillin on Al(111) surfaces	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
Theoretical studies on the effects of solvents on the mechanisms of configuration transformation of ε-CL-20	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
Tuning optoelectronic and NLO properties of naphthalimide-phenothiazine dyes using cyano groups – a computational study	3
Adsorption and sensing performances of the greenhouse gas molecules (HCOH, CO, H2S, CH4 and SO2) by the pristine and metal(M)-doped germanene (M = Rh, Cr and Mo) monolayers: A DFT investigation	3
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the Cu(II) complex with 3-nitro-4-aminobenzoic acid	3
Alkali-metal (ammonium) cadmium hydroselenite halides: an interplay of two stoichiometries	3
Adsorption mechanism of hydrazine and methane on Li3B12 cluster: DFT investigations	3
A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer	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
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	3
Crystallization of chiral thiourea derivatives of 1-phenylethylamine: transfer of stable motifs from racemic to homochiral environment	3