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Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Aspects of the Softness and Hardness Concepts of Density‐Functional Theory
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Acidity of first‐ and second‐row hydrides: Effects of electronegativity and hardness
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Density Functional Theory of Atoms and Molecules
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Energy derivatives in density-functional theory
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Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
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Acidity of alkyl substituted alcohols: Are alkyl groups electron-donating or electron-withdrawing?
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Density-functional theory of atoms and molecules
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Stereochemistry of reaction paths at carbonyl centres
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Torsional strain involving partial bonds. The stereochemistry of the lithium aluminium hydride reduction of some simple open-chain ketones
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Torsional strain involving partial bonds. The steric course of the reaction between allyl magnesium bromide and 4-t-butyl-cyclohexanone
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Ab initio molecular orbital theory
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Development of Local Hardness-Related Reactivity Indices: Their Application in a Study of the SE at Monosubstituted Benzenes within the HSAB Context
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Acidity of Halogenated Alcohols and Silanols: Competition of Electronegativity and Softness in Second and Higher Row Atoms
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Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites: An Evaluation of Reactivity Indexes
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The Hard and Soft Acids and Bases Principle: An Atoms in Molecules Viewpoint
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Quantum-Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based Descriptors
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Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness
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Use of the electrostatic potential at the molecular surface to interpret and predict nucleophilic processes
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Transition structures for conjugate and carbonyl additions of cyanide to s-cis- and s-trans-acrolein. An ab initio MO study
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The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines
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Density functional approach to the frontier-electron theory of chemical reactivity
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Absolute hardness: companion parameter to absolute electronegativity
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Geometrical reaction coordinates. II. Nucleophilic addition to a carbonyl group
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Ab initio study of nucleophilic addition to a carbonyl group
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The Local Hard−Soft Acid−Base Principle: A Critical Study
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Asymmetric induction. An anisotropic inductive effect as an important factor in the hydride reduction of 3-alkyl bicyclo[2.2.2]octan-2-ones
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Gaussian-Type Functions for Polyatomic Systems. II
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Molecular SCF Calculations for the Ground State of Some Three-Membered Ring Molecules: (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, and N2CH2
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Gaussian-Type Functions for Polyatomic Systems. I
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Electronegativity: The density functional viewpoint
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Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.
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A DFT study on reactivity, aromaticity and absorption spectra of perylo[1,12-b,c,d] thiophene tetraester doped with B, N, O, Se and BN
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.03.017openalex-snapshot
Theoretical study of Au 4 thymine, Au 20 and Ag 20 uracil and thymine complexes for surface enhanced Raman scattering
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.08.008openalex-snapshot
DFT and conceptual-DFT assessment on selective tertiary amine functionalized calix[4]arene-anion interaction
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.11.002openalex-snapshot
Heterolytic N H bond activation of ammonia by dinuclear [{M(μ-OMe)}2] complexes (M = Sc – V and Mn – Ni): A theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113914openalex-snapshot
Surface enhanced Raman spectra (SERS) and computational study of gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114887openalex-snapshot
Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil
inferred← citeshttps://doi.org/10.1016/j.cplett.2003.09.160openalex-snapshot
Effect of electric field on the global and local reactivity indices
inferred← citeshttps://doi.org/10.1016/j.cplett.2003.12.035openalex-snapshot
Location and role of exchangeable cations in zeolite catalysis: a first principle study
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.03.094openalex-snapshot
Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.07.002openalex-snapshot
Intermolecular reactivity through the generalized philicity concept
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.07.068openalex-snapshot
The role of solvent on selective hydrogenation of conjugated and isolated C C of Citral (3,7-dimethyl 2,6-octadienal) – a self-consistent reaction field study
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.11.028openalex-snapshot
Hardness and condensed softness of atoms in HS− ion solvated by amphiprotic solvents
inferred← citeshttps://doi.org/10.1016/j.cplett.2006.06.066openalex-snapshot
Nucleophilicity scale for n- and π-nucleophiles
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.05.050openalex-snapshot
Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.09.058openalex-snapshot
Modeling radical edge-site reactions of biochar in CO2/water solution under ultrasonic treatment
inferred← citeshttps://doi.org/10.1016/j.crci.2014.03.005openalex-snapshot
Synthesis of phosphoenol pyruvates. Theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.dyepig.2010.08.009openalex-snapshot
Photo-oxidation of phenylazonaphthol dyes and their reactivity analysis in the gas phase and adsorbed on cellulose fibers states using DFT and TD-DFT
inferred← citeshttps://doi.org/10.1016/j.fluid.2010.02.027openalex-snapshot
Evaluation and comparison of global scalar properties for the simultaneous interaction of ionic liquids with thiophene and pyridine
inferred← citeshttps://doi.org/10.1016/j.fuel.2025.136341openalex-snapshot
Effect of alkali metal ions on small molecule gases formation during coal pyrolysis under inert atmosphere: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.heliyon.2019.e01340openalex-snapshot
Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e26632openalex-snapshot
Comparative investigation of derivatives of (E)-N-((E)-3-phenylallylidene)aniline: Synthesis, structural characterization, biological evaluation, density functional theory analysis, and in silico molecular docking
inferred← citeshttps://doi.org/10.1016/j.heliyon.2025.e43598openalex-snapshot
Letter to the Editor on the article “Comparative study of the antioxidant capability of EDTA and Irganox” [Heliyon 9 (2023) e16064]
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.05.012openalex-snapshot
Studies of synergy between metal–support interfaces and selective hydrogenation of HMF to DMF in water
inferred← citeshttps://doi.org/10.1016/j.jes.2019.11.009openalex-snapshot
Quantitative structure-activity relationship in the photodegradation of azo dyes
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2019.120842openalex-snapshot
A simple and facile bioinspired catalytic strategy to decolorize dye wastewater by using metal octacarboxyphthalocyanine particles
inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.09.003openalex-snapshot
A reactivity index study to rationalize the effect of dopants on Brönsted and Lewis acidity occurring in MeAlPOs
inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.12.009openalex-snapshot
A reactivity index study to monitor the role of solvation on the interaction of the chromophores with amino-functional silanol surface for colorimetric sensors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107617openalex-snapshot
Conceptual DFT and TDDFT study on electronic structure and reactivity of pure and sulfur doped (CrO3) (n = 1–10) clusters
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109214openalex-snapshot
Structural preferences and multiple bonding interactions in hetero-closo-dodecaborates of group-14 elements – A theoretical study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109540openalex-snapshot
Computational perspectives on the geometrical, electronic structure, stability, spectroscopic properties and B-H activation in metallaboranes of 1, 2-(Ƞ5-C5H5)2M2B4H6 (M = Co, Rh, Ir)
inferred← citeshttps://doi.org/10.1016/j.joei.2020.01.014openalex-snapshot
Wave function and molecular reactivity study of char with different edges and the chemisorption properties of nitric oxide
inferred← citeshttps://doi.org/10.1016/j.jscs.2022.101431openalex-snapshot
Molecular modeling and docking of new 2-acetamidothiazole-based compounds as antioxidant agents
inferred← citeshttps://doi.org/10.1016/j.jscs.2022.101596openalex-snapshot
Synthesis, molecular modeling and antioxidant activity of new thiadiazolyl-triazole analogues
inferred← citeshttps://doi.org/10.1016/j.jscs.2023.101599openalex-snapshot
Synthesis, anticancer activity, and molecular docking of new pyrazolo[1,5-a]pyrimidine derivatives
inferred← citeshttps://doi.org/10.1016/j.jscs.2023.101669openalex-snapshot
Synthesis, modeling, and biological studies of new thiazole-pyrazole analogues as anticancer agents
inferred← citeshttps://doi.org/10.1016/j.jscs.2023.101754openalex-snapshot
Synthesis, molecular modeling and bioactivity of new bis-thiazole, thiazole-pyrazole, and thiazole-pyridine analogues
inferred← citeshttps://doi.org/10.1016/j.jscs.2023.101800openalex-snapshot
Synthesis of new thiazolyl-thienyl and thiazolyl-thiadiazolyl ketones: Molecular modelling and docking studies as antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.jsps.2024.101962openalex-snapshot
Synthesis of tetrazole hybridized with thiazole, thiophene or thiadiazole derivatives, molecular modelling and antimicrobial activity
inferred← citeshttps://doi.org/10.1016/j.matdes.2022.111225openalex-snapshot
Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry
inferred← citeshttps://doi.org/10.1016/j.mcat.2023.113504openalex-snapshot
Catalytic reduction of CO2 in the interface formed by monolayer graphene and metal atom (Pt, Ni, Pd, Co) doped Cu-nanoclusters: A theoretical design and investigation
inferred← citeshttps://doi.org/10.1016/j.molcata.2006.08.062openalex-snapshot
The effect of framework organic moieties on the acidity of zeolites: A DFT study
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114810openalex-snapshot
Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: A first principle analysis and surface enhancement of Raman activity investigation
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116448openalex-snapshot
Quasi liquid Schiff bases from trans-2-hexenal and cytosine and l-leucine with potential antieczematic and antiarthritic activities: Synthesis, structure and quantum mechanical studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.117418openalex-snapshot
Computational study for the electrophilic reactivity prediction of crown ethers
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118242openalex-snapshot
Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.118531openalex-snapshot
Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119557openalex-snapshot
Synthesis, structural features, excited state properties, flouresence spectra, and quantum chemical modeling of (E)-2-hydroxy-5-(((4-sulfamoylphenyl)imino) methyl)benzoic acid
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124350openalex-snapshot
Mechanism for lithium extraction with ether and ester oxygens in armed crown ethers
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125492openalex-snapshot
Molecular-atomic scale insights into polymer-asphalt interactions induced by the oxidation of reactive oxygen species via computational simulation and multifield microscopy characterization
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.11.014openalex-snapshot
Experimental and theoretical study on one-pot, three-component route to 2H-indazolo[2,1-b]phthalazine-triones catalyzed by nano-alumina sulforic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.03.085openalex-snapshot
Structural and computational characterization of 4′,4′,6′,6′-tetrachloro-3-(2-methoxyethyl)-3H,4H-spiro-1,3,2-benzoxaza phosphinine-2,2′- [1,3,5,2,4,6] triazatriphosphinine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.05.030openalex-snapshot
Synthesis, spectroscopic characterization, biological activity and theoretical studies of (E)-N3-(2-chlorobenzylidene)-H-1,2,4-triazole-3,5-diamine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.01.080openalex-snapshot
DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.03.060openalex-snapshot
Structural and vibrational characteristics of a non-linear optical material 3-(4-nitrophenyl)-1-(pyridine-3-yl) prop-2-en-1-one probed by quantum chemical computation and spectroscopic techniques
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.03.081openalex-snapshot
Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.126974openalex-snapshot
Density functional calculations on the structural and vibrational properties of 1,4-diaminobutane
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129451openalex-snapshot
A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129588openalex-snapshot
Structural, energetics and vibrational analyses of monomeric and dimeric forms of 2-deoxy-2-(3-methyl-3-nitrosourea)-1-D-glucopyranose
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129685openalex-snapshot
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130955openalex-snapshot
Synthesis, X-ray crystallography, Hirshfeld surface analysis, thermal properties and DFT/TD-DFT calculations of a new material hybrid ionic (C10H18N2O82+.2ClO4−.4H2O)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131287openalex-snapshot
Molecular modeling and antioxidant evaluation of new di-2-thienyl ketones festooned with thiazole or pyridine moiety
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131700openalex-snapshot
Synthesis of a versatile Schiff base 4-((2-hydroxy-3,5-diiodobenzylidene)amino) benzenesulfonamide from 3,5-diiodosalicylaldehyde and sulfanilamide, structure, electronic properties, biological activity prediction and experimental antimicrobial properties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131762openalex-snapshot
Synthesis of Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-thiazole-2-yl)benzenesulfonamide with antimicrobial potential, structural features, experimental biological screening and quantum mechanical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131821openalex-snapshot
Molecular modeling and antioxidant activity of newly synthesized 3‑hydroxy-2-substituted-thiophene derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132846openalex-snapshot
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133112openalex-snapshot
Molecular modeling of new thiazolyl-thiophene based compounds as antioxidant agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133450openalex-snapshot
Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133582openalex-snapshot
Molecular modeling and docking studies of new antioxidant pyrazole-thiazole hybrids
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133714openalex-snapshot
Synthesis, molecular modeling and antioxidant screening of new thioether-bridged thiadiazole and thiadiazolopyrimidine analogues
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133749openalex-snapshot
Synthesis, characterization and theoretical studies of the photovoltaic properties of novel bifunctional reactive disperse dyes based on aminothiazole derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134014openalex-snapshot
The Crystal Structure, Hirshfeld Surface interactions, optical/Nonlinear Optical properties and evaluation of the antioxidant activity of 8-(3-chloropropanamido)quinolin-1-ium chloride: Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135191openalex-snapshot
Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135569openalex-snapshot
Synthesis, Crystal structure, Hirshfeld surface interactions, anti-corrosion analysis, DFT calculations, Docking studies and evaluation of the antioxidant activity of a new zwitterion Schiff base
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135977openalex-snapshot
Molecular modeling and cytotoxic activity of new thiadiazole-pyrazole hybridized with thiazole
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136609openalex-snapshot
Synthesis, molecular modeling, and anticancer activity of new thiophene and thiophene-pyrazole analogues incorporating benzene-sulfonamide moiety as carbonic anhydrase isozymes (CA-IX and CA-XII)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137833openalex-snapshot
Synthesis of new methylthiourea-thiophene, -thiazole, and -pyrazole conjugates: Molecular modelling and docking studies as antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137841openalex-snapshot
Pristine 2-chloroquinoline-based-thiosemicarbazones as multitarget agents against alzheimer's disease: In vitro and in silico studies of monoamine oxidase (MAO) and cholinesterase (ChE) inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138233openalex-snapshot
Synthesis of new pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-one conjugates: Molecular modelling and docking as antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138825openalex-snapshot
Synthesis, DFT investigations, antibacterial activity, and SAR-study of novel thiophene-coumarin hybrids
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138887openalex-snapshot
Theoretical studies for the detailed electronic structure of organotin(IV) derivatives of 4-fluoroanthranilic acid, X-ray structure of n-dibutyltin bis(4-fluoroanthranilate)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139431openalex-snapshot
Synthesis of new pyrazine-pyrazole-thiazolidin-4-one and pyrazine-triazole-thiazolidin-4-one conjugates, molecular modelling and docking as antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139579openalex-snapshot
Structural and antimicrobial activity studies of brand new benzothiazole-pyrazole conjugates
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141898openalex-snapshot
Synthesis, molecular modelling, and antimicrobial activity of new triazole-thiophene compounds
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144065openalex-snapshot
One-pot synthesis of new bis(2,4′-bipyridine), bis(pyrrole), and bis(benzo[f]chromene) derivatives: Antimicrobial evaluation, molecular docking, DFT, and ADME profiling
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144227openalex-snapshot
A new fluorinated hydrazone derivative as a multitarget therapeutic agent: Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147063openalex-snapshot
Ferrocenylpyrimidines and solvolysis reactions for novel ferrocenyl-4-(aryl)pyrimidin-2(1H)-selenones with ethanol: Synthesis, Structure, electrochemical and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.optmat.2022.112113openalex-snapshot
Optical and electronic properties of the natural Alizarin dye: Theoretical and experimental investigations for DSSCs application
inferred← citeshttps://doi.org/10.1016/j.physe.2018.08.027openalex-snapshot
Local reactivity through fukui function on endohedral mono-metallofullerenes
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114710openalex-snapshot
Chemical reactivity descriptors as a tool of prediction in the synthesis of sandwich type polyoxometalate organic–inorganic hybrid compounds
inferred← citeshttps://doi.org/10.1016/j.poly.2026.118276openalex-snapshot
Electronic structure and charge transfer in a Cu(II) curcumin-derived cysteine Schiff base metallointercalator: DFT, NBO, and DNA binding study
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2024.110928openalex-snapshot
Atomic oxygen erosion mechanism of polyimide via reactive molecular dynamics simulation and density functional theory calculation
inferred← citeshttps://doi.org/10.1016/j.rechem.2023.101096openalex-snapshot
Adsorption behavior, different green solvent effect and surface enhanced Raman spectra (SERS) investigation on inhibition of SARS-CoV-2 by antineoplastic drug Carmofur with silver/gold/platinum loaded silica nanocomposites: A combined computational analysis and molecular modelling approach
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101813openalex-snapshot
Structural activity of synthesized pyrimidine-thiophene and pyrimidine-thiadiazole conjugates as anticancer agents
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101925openalex-snapshot
Synthesis and molecular modeling of new triazole-bithiazole conjugates as antimicrobial agents
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