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HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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New hydrogen-bonded liquid crystal supramolecular systems: role of (+ I)-alkoxy substituents in promoting molecular ordering
inferred← citeshttps://doi.org/10.1007/s11426-024-2586-xopenalex-snapshot
Localized high-concentration electrolyte enhances SEI structure for low-temperature lithium metal batteries
inferred← citeshttps://doi.org/10.1007/s11696-021-01928-wopenalex-snapshot
New sulfonyl hydrazones and their Pd(II) complexes: synthesis and cytotoxic activities in the MDA-MB-231 cell line
inferred← citeshttps://doi.org/10.1007/s12038-026-00588-wopenalex-snapshot
Structure evaluation coupled with all-atom molecular dynamics and advanced quantum mechanical DFT revealed kaempferol as a potent binding flavonol for the epigenetic-target HDAC9
inferred← citeshttps://doi.org/10.1007/s12039-021-01932-3openalex-snapshot
1,3-dinitrobenzene containing Indole-based Schiff bases as chromogenic receptors for F− anions
inferred← citeshttps://doi.org/10.1007/s13596-021-00598-zopenalex-snapshot
Phytochemicals from Nigerian medicinal plants modulate therapeutically-relevant diabetes targets: insight from computational direction
inferred← citeshttps://doi.org/10.1007/s42452-025-06492-6openalex-snapshot
Exploring the binding potential of natural compounds to carbonic anhydrase of cyanobacteria through computer-based simulations
inferred← citeshttps://doi.org/10.1007/s42823-022-00436-5openalex-snapshot
Water-soluble photoluminescent carbon dots prepared from phloroglucinol by catalyst- and solvent-free reaction
inferred← citeshttps://doi.org/10.1007/s44371-024-00059-xopenalex-snapshot
Quantum chemical investigation of the degradation of acid orange 7 by different oxidants
inferred← citeshttps://doi.org/10.1007/s44371-025-00253-5openalex-snapshot
Thermochemical, spectral and biological activity prediction of some methylpyridine derivatives: a computational approach
inferred← citeshttps://doi.org/10.1007/s44371-026-00771-wopenalex-snapshot
Synthesis, spectroscopic characterization, DFT analysis, and EGFR docking studies of novel Schiff base derivatives
inferred← citeshttps://doi.org/10.1016/b978-0-12-804700-2.00004-0openalex-snapshot
Computational Chemistry in Predictive Toxicology
inferred← citeshttps://doi.org/10.1016/j.aca.2026.346270openalex-snapshot
Engineering tunable rigid slits and supramolecular soft pockets on silica surfaces for multi-mode chromatographic recognition
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.103579openalex-snapshot
Synthesis of a 1,2,3-bistriazole derivative of embelin and evaluation of its effect on high-fat diet fed-streptozotocin-induced type 2 diabetes in rats and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.cdc.2021.100662openalex-snapshot
3-Acetyl-2,5-dimethyl-1,4-diphenylpyrrole: Synthesis, X-ray structure, DFT, TDDFT studies and anti-corrosion activity
inferred← citeshttps://doi.org/10.1016/j.cej.2019.122354openalex-snapshot
Degradation of sulfamethoxazole by UV/persulfate in different water samples: Influential factors, transformation products and toxicity
inferred← citeshttps://doi.org/10.1016/j.cej.2024.150806openalex-snapshot
Ni(II) triggered sensing and reversible uptake of ammonia by tetrazole based Ni(II) metallogel: A one-pot mechanistic approach
inferred← citeshttps://doi.org/10.1016/j.cej.2024.158922openalex-snapshot
Poly(terphenyl pyridine) based amphoteric and anion exchange membranes with high ionic selectivity for vanadium redox flow batteries
inferred← citeshttps://doi.org/10.1016/j.cej.2025.161715openalex-snapshot
Design and performance of a dual Z-scheme YFeO3/g-C3N5/WO3 heterojunction with enhanced PDS-assisted sonophotocatalytic activity for sulfamethoxazole degradation: Mechanistic insights and ecotoxicity analysis
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.05.006openalex-snapshot
Exploring the physicochemical properties of templates from molecular imprinting literature using interactive text mining approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.10.053openalex-snapshot
Modeling the adsorption of PAH mixture in silica nanopores by molecular dynamic simulation combined with machine learning
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2024.142965openalex-snapshot
Impacts of UV light on the effects of either conventional or nano-enabled azoxystrobin on Daphnia magna
inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.08.010openalex-snapshot
Topological analysis of the electron density and of the electron localization function of pyrene and its radicals
inferred← citeshttps://doi.org/10.1016/j.chroma.2006.10.050openalex-snapshot
Identification of a new C28H14 polycyclic aromatic hydrocarbon as a product of supercritical fuel pyrolysis: Tribenzo[cd,ghi,lm]perylene
inferred← citeshttps://doi.org/10.1016/j.chroma.2016.02.082openalex-snapshot
Identification and quantification of seven fused aromatic rings C26H14 peri-condensed benzenoid polycyclic aromatic hydrocarbons in a complex mixture of polycyclic aromatic hydrocarbons from coal tar
inferred← citeshttps://doi.org/10.1016/j.coal.2015.11.010openalex-snapshot
Raman spectroscopy of dispersed vitrinite — Methodical aspects and correlation with reflectance
inferred← citeshttps://doi.org/10.1016/j.coal.2017.02.003openalex-snapshot
Maturity estimation of phytoclasts in strew mounts by micro-Raman spectroscopy
inferred← citeshttps://doi.org/10.1016/j.cocom.2024.e00971openalex-snapshot
Insights into the electronic, optoelectronic, and photocatalytic properties of octahedrally coordinated strontium dichloride (SrCl2) monolayer
inferred← citeshttps://doi.org/10.1016/j.combustflame.2015.11.022openalex-snapshot
PAH structure analysis of soot in a non-premixed flame using high-resolution transmission electron microscopy and optical band gap analysis
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2026.111482openalex-snapshot
Unveiling the renal therapeutic potential of Nypa fruticans leaves: An integrated experimental and in silico approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.01.016openalex-snapshot
Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114359openalex-snapshot
DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2020.118338openalex-snapshot
Reduce VOCs and PM emissions of warm-mix asphalt using geopolymer additives
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2023.130662openalex-snapshot
Inhibiting wax precipitation in asphalt binder from perspective of dispersing asphaltenes
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2023.131025openalex-snapshot
Experimental and molecular dynamics simulation of hard asphalt microstructure
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.02.007openalex-snapshot
Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.12.057openalex-snapshot
A study on the aromaticity of [n]phenacenes and [n]helicenes (n= 3–9)
inferred← citeshttps://doi.org/10.1016/j.cplett.2016.02.051openalex-snapshot
Total π-electron and HOMO energy
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.07.038openalex-snapshot
Narrowing the band gap of graphitic carbon nitride sheet by coupling organic moieties: A DFT approach
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.139259openalex-snapshot
Effect of bonding state of single atom iron on semi-coke on reduction of NO: A DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2023.140358openalex-snapshot
Predicting the HOMO-LUMO gap of benzenoid polycyclic hydrocarbons via interpretable machine learning
inferred← citeshttps://doi.org/10.1016/j.cscm.2024.e03749openalex-snapshot
Large-scale molecular dynamics simulation and aggregate behavior research on asphalt
inferred← citeshttps://doi.org/10.1016/j.diamond.2008.01.110openalex-snapshot
New aspects of Raman scattering in carbon-based amorphous materials
inferred← citeshttps://doi.org/10.1016/j.ejmcr.2023.100118openalex-snapshot
The effect of Pd(II) and Pt(II) coordination on the affinity of avibactam to OXA-48 β-lactamase
inferred← citeshttps://doi.org/10.1016/j.ejpe.2016.10.017openalex-snapshot
Laser Desorption/Ionization-Time of Flight (LDI-TOF) and Matrix-Assisted Laser Desorption/Ionization - Time of Flight (MALDI – TOF) mass spectrometry of an Algerian asphaltene
inferred← citeshttps://doi.org/10.1016/j.energy.2016.01.081openalex-snapshot
Investigation of density inversion induced by gas charges into oil reservoirs using diffusion equations
inferred← citeshttps://doi.org/10.1016/j.energy.2022.123861openalex-snapshot
Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.fuel.2005.05.021openalex-snapshot
Molecular size and weight of asphaltene and asphaltene solubility fractions from coals, crude oils and bitumen
inferred← citeshttps://doi.org/10.1016/j.fuel.2013.07.012openalex-snapshot
Chemical compositions of improved model asphalt systems for molecular simulations
inferred← citeshttps://doi.org/10.1016/j.fuel.2013.07.055openalex-snapshot
Determination of Hassi Messaoud asphaltene aromatic structure from 1H & 13C NMR analysis
inferred← citeshttps://doi.org/10.1016/j.fuel.2014.11.094openalex-snapshot
Preparation of a kind of reactive pour point depressant and its action mechanism
inferred← citeshttps://doi.org/10.1016/j.fuel.2015.04.029openalex-snapshot
Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach
inferred← citeshttps://doi.org/10.1016/j.fuel.2016.08.031openalex-snapshot
Review on aggregation of asphaltene vis-a-vis spectroscopic studies
inferred← citeshttps://doi.org/10.1016/j.fuel.2016.12.082openalex-snapshot
Insights into asphaltene aggregate structure using ultrafast MAS solid-state 1H NMR spectroscopy
inferred← citeshttps://doi.org/10.1016/j.fuel.2017.11.010openalex-snapshot
The effect of a kind of hyperbranched polyester with different carbon length on flowability for crude oil
inferred← citeshttps://doi.org/10.1016/j.fuel.2018.10.023openalex-snapshot
The effect of hydrogen bonds between flow improvers with asphaltene for heavy crude oil
inferred← citeshttps://doi.org/10.1016/j.fuel.2018.12.096openalex-snapshot
Modeling the molecular composition of vacuum residue from oil sand bitumen
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.117708openalex-snapshot
Alterations of asphaltenes chemical structure due to carbon dioxide injection
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.118067openalex-snapshot
Theoretical and experimental examinations to substantiate the structure of coal derived asphaltene by formation of complex with o-chloranil
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.119373openalex-snapshot
Analysis of kerogens and model compounds by time-of-flight secondary ion mass spectrometry (TOF-SIMS)
inferred← citeshttps://doi.org/10.1016/j.fuel.2021.122037openalex-snapshot
The construction and application of asphalt molecular model based on the quantum chemistry calculation
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.124065openalex-snapshot
Mechanism on the effect of sodium on the heterogeneous reduction reaction of NO by Char(N)
inferred← citeshttps://doi.org/10.1016/j.fuel.2022.125305openalex-snapshot
Chemical characterization of asphaltenes deposits from Hassi Messaoud field
inferred← citeshttps://doi.org/10.1016/j.fuel.2024.132084openalex-snapshot
Chemical composition and molecular structure of asphaltene in Azerbaijani crude oil: A case study of the Zagli field
inferred← citeshttps://doi.org/10.1016/j.fuel.2025.136286openalex-snapshot
N-Octylaminopropan-2-ol surfactant for crude-oil asphaltene dispersion: Integrated experimental and modeling insights
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e12170openalex-snapshot
Essential role of structure, architecture, and intermolecular interactions of asphaltene molecules on properties (self-association and surface activity)
inferred← citeshttps://doi.org/10.1016/j.ica.2025.122551openalex-snapshot
N-Amidothiourea fluorescence sensor for sensitive detection of Zn2+ ions and cell imaging: A tool for plasma membrane analysis
inferred← citeshttps://doi.org/10.1016/j.ica.2026.123372openalex-snapshot
Synthesis, crystal structure, quantum computational, biological study, molecular docking and molecular dynamic simulations investigations on N2, N6-bis(2-(benzylthio)phenyl)pyridine-2,6-dicarboxamide
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.01.244openalex-snapshot
Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals
inferred← citeshttps://doi.org/10.1016/j.inoche.2023.110435openalex-snapshot
First principal study of interaction of copper doped gold nanoclusters with glycine
inferred← citeshttps://doi.org/10.1016/j.jaap.2003.08.011openalex-snapshot
Pyrolysis applied to the study of a Maya asphaltene
inferred← citeshttps://doi.org/10.1016/j.jcis.2025.01.244openalex-snapshot
High-performance anion exchange membranes based on poly(oxindole benzofuran dibenzo-18-crown-6)s functionalized with hydroxyl and quaternary ammonium groups for alkaline water electrolysis
inferred← citeshttps://doi.org/10.1016/j.jclepro.2022.133070openalex-snapshot
Volatile organic compounds (VOCs) inhibition and energy consumption reduction mechanisms of using isocyanate additive in bitumen chemical modification
inferred← citeshttps://doi.org/10.1016/j.jclepro.2022.134482openalex-snapshot
The effect of hospital urine components on the degradation of ciprofloxacin during UV/chlorine disinfection process: Kinetics, pathways, and toxicity evaluation
inferred← citeshttps://doi.org/10.1016/j.jece.2023.110097openalex-snapshot
Porphyrin-silica gel hybrids as effective and selective copper(II) adsorbents from industrial wastewater
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.138045openalex-snapshot
Sprayable Off-On DCP detection: Biocompatible carboxamide-based sensor with fluorescent signaling and colorimetric coagulation trigger
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.138324openalex-snapshot
Insight into abiotic and biotic transformations of fenaminstrobin in water and soil: Kinetics, transformation mechanism and ecotoxicity
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2025.139335openalex-snapshot
Dual-lanthanide functionalized hydrogen-bonded organic frameworks for fluorescent detection of quinolone antibiotics in multi-media
inferred← citeshttps://doi.org/10.1016/j.jics.2024.101235openalex-snapshot
Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures
inferred← citeshttps://doi.org/10.1016/j.jlumin.2017.05.045openalex-snapshot
Broad band (UV–VIS) photoluminescence from carbonized fumed silica: Emission, excitation and kinetic properties
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108055openalex-snapshot
Molecular simulation probes the potency of resveratrol in regulating the toxic aggregation of mutant V30M TTR fibrils in Transthyretin mediated amyloidosis
inferred← citeshttps://doi.org/10.1016/j.jpcs.2023.111536openalex-snapshot
Synthesis of novel pyrazole-4-carboxylates by rearrangement reaction: Experimental and theoretical characterization
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2016.08.045openalex-snapshot
Ligand based pharmacophoric modelling and docking of bioactive pyrazolium 3-nitrophthalate (P3NP) on Bacillus subtilis, Aspergillus fumigatus and Aspergillus niger — Computational and Hirshfeld surface analysis
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2019.04.006openalex-snapshot
Functional insights of a molecular complex pyrazolium 3,5-dinitrobenzoate:3,5-dinitrobenzoic acid on infectious agents and ctDNA - A comparative biological screening and complementary theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.116148openalex-snapshot
Highly selective and sensitive N-amidothiourea-based fluorescence chemosensor for detecting Zn2+ ions and cell Imaging: Potential applications for plasma membrane detection
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2025.236918openalex-snapshot
Fabrication and investigation of anion exchange membranes based on poly(terphenyl piperidonium) copolymers with dibenzothiophene or dibenzofuran units for water electrolysis
inferred← citeshttps://doi.org/10.1016/j.matdes.2023.111943openalex-snapshot
Studying the impact of phase behavior in the morphology of molecular dynamics models of bitumen
inferred← citeshttps://doi.org/10.1016/j.matpr.2021.11.197openalex-snapshot
Theoretical analysis of AgFen (n = 1–5) clusters: A DFT study
inferred← citeshttps://doi.org/10.1016/j.mcat.2022.112299openalex-snapshot
Theoretical study on the synthesis of vinyl acetate from acetylene and acetic acid over nonmetallic catalysts with different carbon-nitrogen ratios
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.03.033openalex-snapshot
Different coordination modes of bifunctionalized ylides in complexation with group 12 metals via computational approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.118470openalex-snapshot
Effects of asphaltene structure and polythiophene-coated magnetite nanoparticles on surface topography and wettability alteration of silica surface
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119609openalex-snapshot
Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122353openalex-snapshot
Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and molecular docking approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122640openalex-snapshot
Multi-scale analysis on the aggregation mechanism of oxygen-rich coal-derived asphaltene molecules
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123193openalex-snapshot
Experimental and theoretical (DFT) approaches on novel ternary liquid crystals derived from asymmetric aromatic dicarboxylic acid
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128043openalex-snapshot
Determination of averaged representative asphaltene structure through molecular dynamics simulations and analytical methods
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129323openalex-snapshot
Polar substituents on ester-imine rod-shaped liquid crystals: synthesis, photophysical, mesomorphism and DFT studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2014.01.010openalex-snapshot
Synthesis, crystal structure, IR, 1H NMR and theoretical calculations of 1,2,4-triazole Schiff base
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.05.060openalex-snapshot
Theoretical and vibrational spectroscopic approach to keto-enol tautomerism in methyl-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-3-oxopropanoylcarbamate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.03.026openalex-snapshot
On the isomers of pyridine-4-carboxaldoxime and its nitrate salt, X-ray crystal structure and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.05.107openalex-snapshot
Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4–triazolium hydrogenselenate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.07.064openalex-snapshot
Molecular structure, vibrational spectroscopic analysis (IR & Raman), HOMO-LUMO and NBO analysis of anti-cancer drug sunitinib using DFT method
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.07.094openalex-snapshot
Quantum chemical calculation (RDG) of molecular structural evaluation, Hirshfeld, DSSC and docking studies of 4-nitrophenylacetic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.12.037openalex-snapshot
XRD, FT-IR, FT-Raman spectra and ab initio HF vibrational analysis of bis (5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) selenate dihydrate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.02.004openalex-snapshot
Synthesis, structural characterization, and theoretical studies of new pyrazole (E)-2-{[(5-(tert-butyl)-1H-pyrazol-3-yl)imino]methyl}phenol and (E)-2-{[(1-(4-bromophenyl)-3-(tert-butyl)-1H-pyrazol-5-yl]imino]methyl}phenol
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.02.006openalex-snapshot
Biological action of molecular adduct pyrazole:trichloroacetic acid on Candida albicans and ctDNA - A combined experimental, Fukui functions calculation and molecular docking analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128848openalex-snapshot
Monomeric or dimeric? A theoretical and vibrational spectroscopic approach to the structural stability of 5-(4-metoxy benzoyl)-6-(4-metoxyphenyl)-3-methyl-2-thioxo-2,3-dihydropyrimidine-4(1H)-on
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129034openalex-snapshot
Synthesis, structural elucidation, spectroscopic, Hirshfeld surface analysis and theoretical simulation of a new adeninium orthoperiodate (1−) bis(hydrate) organic–inorganic hybrid crystals
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129324openalex-snapshot
Structural, spectral and thermal properties of a supramolecular assembly based on p-phenylenediamine and trichloroacetic acid: A combined experimental and computational study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129664openalex-snapshot
Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131820openalex-snapshot
Synthesis, spectral and theoretical (DFT) investigations of 4,6-diphenyl-6-hydroxy-1-{[(1Z)-1-phenyl ethylidene] amino}tetrahydropyrimidine-2(1H)-one
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.132082openalex-snapshot
Synthesis, Spectral, Crystal structure, Hirshfeld surface, Computational analysis, and Antimicrobial studies of Ethyl-(E)-4-(2-(2-arylidenehydrazinyl)-2-oxoethyl)piperazine-1-carboxylates
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133347openalex-snapshot
Synthesis, crystal structure and noncovalent study of 1,5-Bis[1-(4-Fluorophenyl)ethylidene]-carbohidrazide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133757openalex-snapshot
Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (CHNO)(SnCl)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134122openalex-snapshot
Green synthesis of BOSCHIBAs: Photo- and water stability, cytotoxicity assays, and theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136468openalex-snapshot
Synthesis, crystal structure and spectroscopic studies of a new silver complex derived from [1-(3-pyridinyl) ethanone]
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136471openalex-snapshot
Sulfation of agarose with ammonium sulfamate: A combined experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136936openalex-snapshot
Multi-selective reaction of azinane bearing oxadiazoles and substituted haloalkanes catalyzed by alkali metal hydride to access anti-enzymatic agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137198openalex-snapshot
Investigation of structure-property relationships for triazine-based star-shaped monomers consisting of different carbazole units: A theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139312openalex-snapshot
Synthesis, structural, spectroscopic and theoretical insights into a new malononitrile derivative: A candidate for nonlinear optical applications
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140030openalex-snapshot
Benzo[6,7]cyclohepta[1,2-d]pyrazolo[1,5-a]pyrimidines: Regioselective synthesis of a Novel Ring System, DFT-based NMR prediction, local reactivity indexes, and MEP analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141582openalex-snapshot
Structural and spectroscopic study of L-tryptophan dimer state using DFT and MD: Computational and experimental analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143751openalex-snapshot
Crystal structure, Hirshfeld surface analysis, antioxidant activity and density functional theory study of two organic-inorganic hybrid compounds containing benzimidazole derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146792openalex-snapshot
Multitalented bimetallic copper-iron nanoparticles: Green synthesis, characterization, density functional theory calculations, anticancer, antioxidant, and anti-inflammatory efficacy
inferred← citeshttps://doi.org/10.1016/j.mseb.2025.118581openalex-snapshot
Quartz crystal microbalance modified with rhodamine-polyacrylonitrile nanofibers for acetone vapor sensing
inferred← citeshttps://doi.org/10.1016/j.mssp.2022.106756openalex-snapshot
Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon
inferred← citeshttps://doi.org/10.1016/j.mtchem.2026.103892openalex-snapshot
Beyond direct coordination, peripheral boron-doping as a pathway-selection modulator for Pd SACs in acetylene hydrochlorination: Mechanistic insights and SISSO-guided catalyst design
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2022.103860openalex-snapshot
Insights into the electronic structure and stability of TiMgn (n = 1–12) clusters: Validation of electron counting rule
inferred← citeshttps://doi.org/10.1016/j.nanoso.2024.101238openalex-snapshot
Solid-structured phosphine sulfide as a new precursor in the synthesis of mercury sulfide quantum dots
inferred← citeshttps://doi.org/10.1016/j.petrol.2020.107956openalex-snapshot
Asphaltene precipitation and deposition: A critical review
inferred← citeshttps://doi.org/10.1016/j.petrol.2021.109611openalex-snapshot
A comprehensive review on the significant tools of asphaltene investigation. Analysis and characterization techniques and computational methods
inferred← citeshttps://doi.org/10.1016/j.petsci.2026.08.032openalex-snapshot
Structure, electronic characteristics, and reactivity of kerogen in saline lacustrine shales: Insights from quantum chemical calculations on the Lucaogou and Fengcheng formations
inferred← citeshttps://doi.org/10.1016/j.physb.2018.04.001openalex-snapshot
Observation of paramorphic phenomenon and non-tilted orthogonal smectic phases in hydrogen bonded ferroelectric liquid crystals for photonic applications
inferred← citeshttps://doi.org/10.1016/j.physb.2024.416782openalex-snapshot
Impact of transition metal decoration on the electronic and optical properties of polycyclic aromatic hydrocarbon “naphthalene”- A DFT investigation
inferred← citeshttps://doi.org/10.1016/j.poly.2013.12.019openalex-snapshot
A combined experimental and theoretical study of dinitrosyl iron complexes containing chelating bis(diphenyl)phosphinoX (X=benzene, propane and ethylene): X-ray crystal structures and properties influenced by the presence or absence of π-bonds in chelating ligands
inferred← citeshttps://doi.org/10.1016/j.poly.2022.116189openalex-snapshot
Synthesis, structural characterization and in vitro cytotoxicity assessment of new mononuclear Cu(II) and Co(II) complexes against MDA–MB–231, HCC–1806 and HT–29 cancer cell lines
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