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
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
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic 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
Simplex representation of molecular structure as universal QSAR/QSPR tool	21
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions	21
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
Machine learning lattice constants of zircon-group minerals MXO4	20
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
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency	18
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
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin	17
Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications	16
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
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
The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2	15
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
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
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
On using DFT to construct an IR spectrum database for PFAS molecules	13
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
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents	12
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
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
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
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
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
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
Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies	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
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
Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis	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
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
Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis	8
A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory	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
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
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
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
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
Docking, DFT, and structural study of N-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamothioyl)benzamide	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
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
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
Ideal polymethine state of merocyanines in the crystal	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
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
Investigation of structural, spectral, and electronic properties of complexes resulting from the interaction of acetonitrile and hypohalous acids	4
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
Tyrosine amino acid as a sustainable material for chemical functionalization of single-wall BC2N nanotubes: quantum chemical study	4
Discovery of EGFR kinase’s T790M variant inhibitors through molecular dynamics simulations, PCA-based dimension reduction, and hierarchical clustering	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
Theoretical evaluation of Al-doped biphenylene nanosheet sensing properties toward gamma-butyrolactone	4
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis	4
Theoretical investigation of the structural and electronic features of SLC-0111, a novel inhibitor of human carbonic anhydrase IX, and its anion	4
On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes	4
Synthesis, NoSpherA2 refinement, and noncovalent bonding of abiraterone bromide monohydrate	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
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
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	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
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2	4
New carbazole-based dyes for efficient dye-sensitized solar cells: a DFT insight	4
Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines	4
Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies	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
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
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
Triazole-tethered ferrocene-quinoline conjugates: solid-state structure analysis, electrochemistry and theoretical calculations	4
Adsorption of the guanine molecule over the pristine, Nb-, and Au-doped boron nitride nanosheets: a DFT study	4
Adsorption and decomposition mechanism of N2O molecule over MC23 (M = Ru, Mn, V, Pd, and Rh) nanoclusters: A comparative DFT investigation	4
Functionalized oligoynes: comparison of theoretical parameters with experimental single molecule conductance	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
Anticancer activity and docking study of flavone derivatives as peroxisome proliferator-activated receptorγ inhibitors	4
Theoretical study of the formation of pyrazole and indazole carbamic acids	4
Structural analysis of (R)-3-methylcyclohexanone conformers	4
Crystal structures of rare earth cyamelurates obtained under kinetic and thermodynamic controls	3
Tautomeric behavior of 1,2,4-triazole derivatives: combined spectroscopic and theoretical study	3
A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol	3
Influence of water on the conformations and interactions within two choline chloride-based deep eutectic solvents: a density functional theory investigation	3
An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview	3
The antioxidative potential of benzofuran-stilbene hybrid derivatives: a comparison between natural and synthetic compounds	3
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study	3
Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters	3
Design of novel optically active oligomers consist of units similar to BODIPY molecules	3
H2O coordination in macropa complexes of f elements (Ac, La, Lu): feasibility of the 11th coordination site	3
Hydrogen-bonded cluster of nitroxyl: many-body analysis and spectroscopic characterization	3
Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance	3
Bonding of isovalent homologous actinide and lanthanide pairs with chalcogenide donors: effect of metal f-orbital participation and donor softness	3
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies	3
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation	3
Kinetics and mechanisms of OH-induced 2-ethoxyethanol oxidation in the atmosphere	3
Requiem for gas-phase electron diffraction	3
Paradoxes and paradigms: elements and compounds—similar names, very different energetics	3
Exploring substituents and solvent effects on the reduction potential and molecular properties of five derivatives of hydroxybenzophenone (HBP) with their possible conformations and isomers	3
In pursuit of novel pyriporphyrin—a porphyrin ring expansion congener containing a built-in pyridine moiety by CH radical: a DFT investigation	3
Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations	3
The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations	3
Kinetic control of zinc cyamelurate crystal formations	3
Metal-ligand bonding in bispidine chelate complexes for radiopharmaceutical applications	3
Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors	3
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets	3
Halogen…π interactions in the complexes of fluorenonophane with haloforms	3
A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle	3
Supramolecular structure and tautomerism of trifluoromethanesulfonamidines	3
Unveiling the gemcitabine drug complexation with cucurbit[n]urils (n = 6–8): a computational analysis	3
Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene	3
Correction to: Paradoxes and paradigms: elements and compounds—similar names, very different energetics	3
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field	3
Homology modelling and virtual screening to explore potent inhibitors for MAP2K3 protein	3