Structural Chemistry

Article	Citations
Simplify to understand: how to elucidate crystal structures?	53
The use and misuse of van der Waals radii	48
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	35
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights	33
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	31
Detection of nitrobenzene using transition metal doped C24: A DFT study	31
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	29
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses	28
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials	26
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach	26
Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials	26
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins	24
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment	23
2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives	22
Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages	22
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	21
Simplex representation of molecular structure as universal QSAR/QSPR tool	21
Machine learning lattice constants of zircon-group minerals MXO4	20
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19	20
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach	20
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	18
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy	18
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study	18
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin	17
Research of new acetylcholinesterase inhibitors based on QSAR and molecular docking studies of benzene-based carbamate derivatives	17

In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer	17
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach	17
Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study	16
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications	16
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2	15
Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives	15
Investigation and comparison of pristine/doped BN, AlN, and CN nanotubes as drug delivery systems for Tegafur drug: a theoretical study	15
The dubious origin of beryllium toxicity	15
Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method	15
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies	14
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES	14
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection	14
The 2021 chemistry Nobel laureates and asymmetric organocatalysis	14
QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling	14
On using DFT to construct an IR spectrum database for PFAS molecules	13
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	13
Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model	13
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents	12
BODIPY dimers: structure, interaction, and absorption spectrum	12
Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook	12
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors	12
π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study	11
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory	11
De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents	11
Creating intense and refined NLO responses by utilizing dual donor structural designs in A-π-D-π-D-π-A type organic switches: computed device parameters	11
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory	11
Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis	11
Studies on hydrogen bonding of adrenaline/acetone and adrenaline/methanol complexes: computational and experimental approach	10
A first principle study of hydrogen storage in titanium-doped small carbon clusters (C2nTin, n = 2–6)	10
Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs	10
Design of C-H-N-O based new hetero-cyclic high energy density molecules: a theoretical survey	10
Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives	10
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	10
Design of novel SHP2 inhibitors using Topomer CoMFA, HQSAR analysis, and molecular docking	10
Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1	10
Consensus docking and MM-PBSA computations identify putative furin protease inhibitors for developing potential therapeutics against COVID-19	9
Calculated IR absorption spectra for perfluoroalkyl and polyfluoroalkyl (PFAS) molecules	9
Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells	9
RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube	9
Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study	9
Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies	9
Detonation performance of nitroaromatic decorated carbon nanotubes	9
Novel pull–push solar switches with a D-π-D-π-A framework of the thiophene core: computed absorbance/fluorescence ability with device parameters	9
Synthesis, spectral characteristics, and molecular structure of 2-(2,4-dichlorophenyl)-6-(2-methoxybenzyl)-4-(trichloromethyl)-4H-1,3,5-oxadiazine	9
Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations	9
Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations	9
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms	9
Zwitterionization of common hemodialysis membranes: assessment of different immobilized structure impact on hydrophilicity and biocompatibility of poly aryl ether sulfone (PAES) and cellulose triaceta	9
Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene	9
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	8

Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies	8
DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters	8
A selectivity study of polysubstituted pyridinylimidazoles as dual inhibitors of JNK3 and p38α MAPK based on 3D-QSAR, molecular docking, and molecular dynamics simulation	8
Fragment-based design of SARS-CoV-2 Mpro inhibitors	8
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches	8
Designing multi-epitope based peptide vaccine targeting spike protein SARS-CoV-2 B1.1.529 (Omicron) variant using computational approaches	8
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis	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
The conceptual power of the Hellmann–Feynman theorem	8
Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study	8
Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects	8
Quantum study of symmetrical/asymmetrical charge and energy transfer in a simple candidate molecular switch	8
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis	8
Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons	8
Borane derivatives of five-membered N-heterocyclic rings as frustrated Lewis pairs: activation of CO2	8
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2	8
Design, synthesis, and in silico-in vitro antimalarial evaluation of 1,2,3-triazole-linked dihydropyrimidinone quinoline hybrids	7
NTO degradation by direct photolysis: DFT study	7
Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration	7
Electronic structures, bonding and energetics of non-heme mono and dinuclear iron-TPA complexes: a computational exploration	7
A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin	7
The self-organizing vector of atom-pairs proportions: use to develop models for melting points	7
A simplistic computational procedure for tunneling splittings caused by proton transfer	7
Quercetin-induced apoptosis in HepG2 cells and identification of quercetin derivatives as potent inhibitors for Caspase-3 through computational methods	7
Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination	7
Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study	7
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents	7
Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight	7
Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook	7
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction	6
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds	6
Superior performance of the machine-learning GAP force field for fullerene structures	6
Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors	6
Potentiality of carbon nanotube to encapsulate some alkylating agent anticancer drugs: a molecular simulation study	6
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics	6
QSAR, molecular docking, and molecular dynamics simulation–based design of novel anti-cancer drugs targeting thioredoxin reductase enzyme	6
Interactions between favipiravir and a BNC cage towards drug delivery applications	6
1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening	6
DFT study of the radical scavenging activity of isoxanthohumol, humulones (α-acids), and iso-α-acids from beer	6
The influence of exocyclic lone pairs on the bonding and geometry of type A mesoionic rings	6
Evolution the properties of C3N monolayer as anodes for lithium-ion batteries with density functional theory	6
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study	6
Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis	6
Exploring trimetallic clusters containing alkali and alkaline earth metal atoms with high activity for nitrogen activation	6
The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics	6
Equilibrium Molecular Structure of 3,3,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane: the joint analysis of the gas-phase electron diffraction data and quantum chemical simulations	6
Antioxidant activities of Alyssum virgatum plant and its main components	6
A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn+, Fe2+, Co+, Ni2+, Cu+, and Zn2+ catio	6
Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water	6
Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search	6
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	6
Prediction of CO2 and H2 solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation	6
The system of self-consistent QSPR-models for refractive index of polymers	6
Assessment of activity of chalcone compounds as inhibitors of 3-chymotrypsin like protease (3CLPro) of SARS-CoV-2: in silico study	6
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective	6
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein–ligand interaction studies and binding free energy calculations	6
Ideal polymethine state of merocyanines in the crystal	5
Unveiling the reactivity of truxillic and truxinic acids (TXAs): deprotonation, anion…H–O, cation…O and cation…$${\varvec{\pi}}$$ interactions in TXA0…Y+ and TXA0…Z− complexes (Y = Li, Na, K; Z = F, C	5
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study	5
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster	5
Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications	5
Electride characteristics of M2(η5-E5)2 (M = Be, Mg; E = Sb5-)	5
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study	5
Adsorption of HOOO. radical on pristine and doped graphene—a first-principles study	5
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads	5
Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening	5
Regioselective synthesis and DFT computational studies of novel β-hydroxy-1,4-disubstituted-1,2,3-triazole-based benzodiazepinediones using click cycloaddition reaction	5
A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level	5
Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins	5
Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, a	5
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular	5
Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide	5
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors	5
Synthesis, physicochemical, quantitative analysis and crystal structures of two mononuclear diperchlorate cobalt(II) complexes of 1,10-phenanthroline: antimicrobial, cytotoxicity and DNA/BSA interacti	5
Gaining deeper insights into 2,5-disubstituted furan derivatives as potent α-glucosidase inhibitors and discovery of putative targets associated with diabetes diseases using an integrative computation	5
Structure and intermolecular interactions of the fully negative solvatochromic merocyanine in the crystal phase	5
The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction	5
Methane adsorption properties of N-doped graphdiyne: a first-principles study	5
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study	5
Quantum chemical investigation on D-π-A-based phenothiazine organic chromophores with spacer and electron acceptor effects for DSSCs	5

On the origins of isomorphous replacement in protein crystallography	5
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations	5
Metal cyamelurates: structural diversity caused by kinetic and thermodynamic controls	5
Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening	5
The unique structure of [(C4H9)4N]3[Pb(NO3)5]—one step forward in understanding transport properties in tetra-n-butylammonium-based solid electrolytes	5
Energetic and geometric characteristics of the substituents. Part 1. The case of NO2 and NH2 groups in their mono-substituted derivatives of simple benzenoid hydrocarbons	5
Comparisons of NH…O and OH…O hydrogen bonds in various ethanolammonium–based protic ionic liquids	5
A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4−	5
Thermodynamic study on antioxidative action of cynandione A: a DFT approach	5
Exploring the adsorption performance of doped graphene quantum dots as anticancer drug carriers for cisplatin by DFT, PCM, and COSMO approaches	5
Complexation behaviour of piceatannol ligand with Ti(IV) and Zr(IV) metal ions: a combined DFT and deep learning investigation	5
Catalytic role of solvated electron in the spontaneous degradation of insensitive munition compounds: computational chemistry investigation	5
Tetranitro-diazinodiazines as high energy materials: computational investigation of structural aspects of fused heterocyclic backbone and isomerism	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
A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT ca	4
6,6′-Dimethyl-1,1′,5,5′-tetraaza-6,6′-bi(bicyclo[3.1.0]hexane): synthesis and investigation of molecular structure by quantum-chemical calculations, NMR spectroscopy and X-ray diffraction analysis	4
Metal–ligand interactions in complexes of cyclen-based ligands with Bi and Ac	4
Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches	4
Influence of multiple and cooperative hydrogen bonding on the acidity of polyhydroxylated piperidines: electron density topological analysis	4
Discovery of EGFR kinase’s T790M variant inhibitors through molecular dynamics simulations, PCA-based dimension reduction, and hierarchical clustering	4
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	4
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion	4
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis	4
Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate	4
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes	4
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study	4
Identification of potential inhibitor against Ebola virus VP35: insight into virtual screening, pharmacoinformatics profiling, and molecular dynamic studies	4
Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth	4
Fluorescence quenching, DFT, NBO, and TD-DFT calculations on 1, 4-bis [2-benzothiazolyl vinyl] benzene (BVB) and meso-tetrakis (4-sulfonatophenyl) porphyrin (TPPS) in the presence of silver nanopartic	4
Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-	4
Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations	4
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds	4
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease	4
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	4
A theoretical investigation on decarboxylation mechanism of antibiotic para-aminosalicylic acid to highly toxic form meta-aminophenol	4
The role of hydrogen bonds in thermodynamic and structural properties in binary mixtures of morpholine + 2-methylcyclohexanol: a combined experimental and computational study	4
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	4
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies	4
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines	4
Jack D. Dunitz (1923–2021): a chemists’ crystallographer	4
In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes	4
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	4
Multi-targeted molecular docking, drug-likeness and ADMET studies of derivatives of few quinoline- and acridine-based FDA-approved drugs for anti-breast cancer activity	4
Tuning the antioxidant property of potential calixdrug calix[4]tyrosol: role of aza and thia linkages	4
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	4
Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome	4
QSAR, molecular docking and ADMET studies of quinoline, isoquinoline and quinazoline derivatives against Plasmodium falciparum malaria	4
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)	4
Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity	4
Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation	4
Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study	4
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance	4
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors	4
Structural analysis of (R)-3-methylcyclohexanone conformers	4
Theoretical study of the formation of pyrazole and indazole carbamic acids	4
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations	4
Molecular docking and density functional theory studies of potent 1,3-disubstituted-9H-pyrido[3,4-b]indoles antifilarial compounds	4
On differences in substituent effects in substituted ethene and acetylene derivatives and their boranyl analogs	4
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation	4
Investigation of structural, spectral, and electronic properties of complexes resulting from the interaction of acetonitrile and hypohalous acids	4
Exploration of superhalogen nature of Pt(CN)n complexes (n = 1–6) and their abilities to form supersalts and superacids: a DFT–D3 study	4