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Electrophilicity-Based Charge Transfer Descriptor
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/978-94-009-9027-2_2openalex-snapshot
Density Functional Theory of Atoms and Molecules
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The influence of polarization functions on molecular orbital hydrogenation energies
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Density-functional theory of atoms and molecules
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Intermolecular reactivity through the generalized philicity concept
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Conceptual Density Functional Theory
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Absolute hardness: companion parameter to absolute electronegativity
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Molecular Structure, Reactivity, and Toxicity of the Complete Series of Chlorinated Benzenes
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Chemical Reactivity Indices for the Complete Series of Chlorinated Benzenes: Solvent Effect
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Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Synthesis, molecular structure, spectroscopic investigations and computational study of a potential molecular switch of 2-([1,1’-biphenyl]-4-yl)-2-methyl-6-(4-nitrophenyl)-4-phenyl-1,3 diazabicyclo [3.1.0]hex-3-ene
inferred← citeshttps://doi.org/10.1007/s12633-021-01396-7openalex-snapshot
Estimating the Stability and Reactivity of Bicyclic Silylenes and their Halogenated Derivatives at DFT
inferred← citeshttps://doi.org/10.1007/s13369-023-08136-6openalex-snapshot
Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour
inferred← citeshttps://doi.org/10.1007/s13738-017-1246-2openalex-snapshot
A green and efficient synthesis of isoxazol-5(4H)-one derivatives in water and a DFT study
inferred← citeshttps://doi.org/10.1007/s13738-022-02572-1openalex-snapshot
Theoretical descriptions of novel bicyclic stannylenes and their halogenated derivatives
inferred← citeshttps://doi.org/10.1007/s13738-026-03520-zopenalex-snapshot
Regorafenib and β-cyclodextrin complex: theoretical investigation using manual and automatic molecular docking approaches
inferred← citeshttps://doi.org/10.1007/s40097-020-00340-2openalex-snapshot
Strong chemisorption of E2H2 and E2H4 (E = C, Si) on B12N12 nano-cage
inferred← citeshttps://doi.org/10.1007/s42250-023-00739-8openalex-snapshot
Variation in Structural Chemical Reactivity and Nonlinear Optical (NLO) Properties of C56H16 Nanotube After Endohedral Doping of Superalkali (Na2F) and Superhalogen (BF4): A DFT Study
inferred← citeshttps://doi.org/10.1007/s42250-025-01520-9openalex-snapshot
DFT, Molecular Docking and ADMET Analysis of Bioactive Natural Compound Flavone-5,7,4′-Trihydroxy-8-C-β-Glucopyranoside: A Potential Multifunctional Drug Candidate
inferred← citeshttps://doi.org/10.1007/s42452-020-04051-9openalex-snapshot
Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?
inferred← citeshttps://doi.org/10.1007/s42452-020-2842-9openalex-snapshot
Density functional theory calculations of spectral, NLO, reactivity, NBO properties and docking study of Vincosamide-N-Oxide active against lung cancer cell lines H1299
inferred← citeshttps://doi.org/10.1007/s42823-022-00370-6openalex-snapshot
Synthesis and characterization of ethylenediamine functionalized graphene oxide-modified UiO-66-NH2 for quinoline removal
inferred← citeshttps://doi.org/10.1007/s43538-025-00468-1openalex-snapshot
In-depth investigation of adsorption properties and non-covalent interaction analysis for molnupiravir drug (antiviral agent for SARS-CoV-2) on single-walled carbon nanotubes: a comprehensive D.F.T. analysis
inferred← citeshttps://doi.org/10.1016/b978-0-12-804667-8.00005-5openalex-snapshot
In Silico Approaches for Predictive Toxicology
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00138-0openalex-snapshot
Quantum Chemical and Informatics-Based Approaches for Probing Biomolecular Systems Toxicology
inferred← citeshttps://doi.org/10.1016/j.arabjc.2015.06.003openalex-snapshot
The DFT and MP2 based computational scrutiny on blue-shifted H–F stretching vibrational frequencies in hydrogen-fluoride complexes with nitriles: Insights into the decisive role of intermolecular hydrogen bonding (IMHB) in ground and electronic excited states
inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.104104openalex-snapshot
Novel Cr(III), Ni(II), and Zn(II) complexes of thiocarbamide derivative: Synthesis, investigation, theoretical, catalytic, potentiometric, molecular docking and biological studies
inferred← citeshttps://doi.org/10.1016/j.asr.2012.10.005openalex-snapshot
Some new reaction pathways for the formation of cytosine in interstellar space – A quantum chemical study
inferred← citeshttps://doi.org/10.1016/j.bmc.2024.117774openalex-snapshot
A consensus reverse docking approach for identification of a competitive inhibitor of acetyltransferase enhanced intracellular survival protein from Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.cdc.2019.100220openalex-snapshot
Spectroscopic investigation and non linear optical activity study on 7,7,8,8-tetra cyano quino dimethane
inferred← citeshttps://doi.org/10.1016/j.ces.2022.118245openalex-snapshot
Effects of microwave electric field on the structure and association behaviour of asphaltenes: MD and DFT study
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.05.014openalex-snapshot
A quantum chemical approach using classical concepts to characterization and descriptive analysis of various reactions of metal ions and organic compounds
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.110827openalex-snapshot
Experimental and theoretical spectroscopic analysis, hydrogen bonding, reduced density gradient and antibacterial activity study on 2-Phenyl quinoline alkaloid
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.110873openalex-snapshot
Crystal structure, Hirshfeld surface and DFT based NBO, NLO, ECT and MEP of benzothiazole based hydrazone
inferred← citeshttps://doi.org/10.1016/j.chphi.2023.100267openalex-snapshot
Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate
inferred← citeshttps://doi.org/10.1016/j.chphi.2023.100395openalex-snapshot
Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule
inferred← citeshttps://doi.org/10.1016/j.chphi.2025.100978openalex-snapshot
DFT, MM and ADMET integrated computations on a naturally occurring biomolecule (Luteolin-7-O-β-d-glucoside) and its interaction with various protein-receptors reveal its phase-dependent nonlinear optical and multifunctional drug activity
inferred← citeshttps://doi.org/10.1016/j.cjph.2025.03.016openalex-snapshot
DFT and QTAIM insights into Al- and Zn-doped C20 fullerenes for H2S sensing: Asthma biomarker and environmental pollutant
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2020.125351openalex-snapshot
Evaluation of inhibitive and adsorption behavior of thiazole-4-carboxylates on mild steel corrosion in HCl
inferred← citeshttps://doi.org/10.1016/j.colsurfb.2020.111457openalex-snapshot
Functionalization of [60]Fullerene through photochemical reaction for fulleropyrrolidine nanovectors synthesis: Experimental and theoretical approaches
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.109751openalex-snapshot
What are the effects of cucurbit[n]uril on CTMS loading? Insights from QM calculations and MD simulations
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108692openalex-snapshot
Non-invasive breast cancer detection: Leveraging the potential of BN-doped C60 heterofullerene for formaldehyde sensing using DFT theory
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2026.108960openalex-snapshot
Discovery of potent ALK tyrosine kinase inhibitors for thyroid cancer via machine learning modeling, molecular docking, MD simulations, and DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.04.034openalex-snapshot
Chemical reactivity analysis of some alkylating drug molecules – A density functional theory approach
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113336openalex-snapshot
Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113639openalex-snapshot
Imidazolium based superalkalis as building block for Lewis base
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114429openalex-snapshot
Investigating the performance of BN nanotubes as drug delivery systems for Azacitidine and Decitabine anti-cancer drugs: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114467openalex-snapshot
The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114770openalex-snapshot
Adsorption of 2-4-6.trichlorophenol on montmorillonite surface: ONIOM study
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114878openalex-snapshot
Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.115725openalex-snapshot
Computational and spectroscopic investigation of the interaction of mefenamic acid with phenothiazine and promazine
inferred← citeshttps://doi.org/10.1016/j.cplett.2009.11.035openalex-snapshot
Relative electrophilicity and aromaticity
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.04.005openalex-snapshot
Contribution of reactivity indexes in the formation of β-lactams through [2+2] cycloaddition between substituted ketenes and imines
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.04.025openalex-snapshot
A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137869openalex-snapshot
Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19
inferred← citeshttps://doi.org/10.1016/j.diamond.2024.111873openalex-snapshot
DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy
inferred← citeshttps://doi.org/10.1016/j.diamond.2025.112013openalex-snapshot
Detection of COVID-19 with the naked eye using C60-based sensors for isobutyric acid in exhaled air: A DFT/TDDFT study
inferred← citeshttps://doi.org/10.1016/j.diamond.2025.112137openalex-snapshot
Rapid and efficient detection of acetone using C20-based nanostructures: A novel non-invasive strategy for diabetes assay through DFT/TD-DFT calculations
inferred← citeshttps://doi.org/10.1016/j.dwt.2024.100719openalex-snapshot
Theoretical study of the herbicide parachlorophenoxyacetic acid molecule and its removal by activated carbon prepared from pine cone
inferred← citeshttps://doi.org/10.1016/j.dyepig.2021.109832openalex-snapshot
Phthalocyanines bearing silazane group for colorectal cancer
inferred← citeshttps://doi.org/10.1016/j.electacta.2023.143060openalex-snapshot
Elucidating the electronic synergetic effects in heteroatomic doped FeN4-C-N-R (R= -F, -Cl, -Br) oxygen reduction catalysts
inferred← citeshttps://doi.org/10.1016/j.etap.2008.01.005openalex-snapshot
Mechanism based QSAR studies of N-phenylbenzamides as antimicrobial agents
inferred← citeshttps://doi.org/10.1016/j.foodchem.2025.147204openalex-snapshot
SERS-based detection and adsorption mechanism of deoxynivalenol (DON) assisted by density functional theory
inferred← citeshttps://doi.org/10.1016/j.heliyon.2019.e01118openalex-snapshot
Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e10070openalex-snapshot
Synthesis of 3-Methoxy-6- [(2, 4, 6-trimethyl-phenylamino)-methyl]-phenol Schiff base characterized by spectral, in-silco and in-vitro studies
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e12494openalex-snapshot
Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e12663openalex-snapshot
Structural, electronic and nonlinear optical properties, reactivity and solubility of the drug dihydroartemisinin functionalized on the carbon nanotube
inferred← citeshttps://doi.org/10.1016/j.ica.2020.120066openalex-snapshot
Luminescent ruthenium(II)-para-cymene complexes of aryl substituted imidazo-1,10-phenanthroline as anticancer agents and the effect of remote substituents on cytotoxic activities
inferred← citeshttps://doi.org/10.1016/j.ica.2020.120145openalex-snapshot
Novel lutetium(III) phthalocyanine-coumarin dyads; synthesis, characterization, photochemical, theoretical and antioxidant properties
inferred← citeshttps://doi.org/10.1016/j.ica.2025.122614openalex-snapshot
Synthesized Tetrakis (2-oxy benzylidene) - hyroanthracen-2-yloxy zinc and cobalt (II) Phthalocyanines: Structural, DFT and SEM-EDS study
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.09.285openalex-snapshot
Baicalein modulates mitochondrial function by upregulating mitochondrial uncoupling protein-1 (UCP1) expression in brown adipocytes, cytotoxicity, and computational studies
inferred← citeshttps://doi.org/10.1016/j.ijleo.2023.171537openalex-snapshot
End-capped engineering of carbazole based dopant free hole transporting material with improved power conversion efficiency
inferred← citeshttps://doi.org/10.1016/j.inoche.2020.108085openalex-snapshot
Highly selective and potent anti-cancer agents based on 2,9-substituted-1,10-phenanthroline derivatives
inferred← citeshttps://doi.org/10.1016/j.inoche.2020.108218openalex-snapshot
Synthesis, structural, DFT, solid state and antimicrobial studies of some new biologically active cefoxitin complexes
inferred← citeshttps://doi.org/10.1016/j.inoche.2021.108884openalex-snapshot
Synthesis, structural determination, Hirshfeld surface analysis, 3D energy frameworks, electronic and (static, dynamic) NLO properties of o-Nitroacetanilide (o-NAA): A combined experimental and quantum chemical study
inferred← citeshttps://doi.org/10.1016/j.inoche.2021.108937openalex-snapshot
Divalent cobalt, copper and zinc complexes of (2Z,2′Z)-2,2′-(oxalylbis(hydrazin-2-yl-1-ylidene))dipropionic acid (H4OPA): Synthesis, characterization, computational, conductometric titration and biological potency
inferred← citeshttps://doi.org/10.1016/j.inoche.2022.109278openalex-snapshot
Cr(III) and Ni(II) complexes of isatin-hydrazone ligand: preparation, characterization, DFT studies, biological activity, and ion-flotation separation of Ni(II)
inferred← citeshttps://doi.org/10.1016/j.inoche.2023.110482openalex-snapshot
Boron nitride nanocage as drug delivery systems for chloroquine, as an effective drug for treatment of coronavirus disease: A DFT study
inferred← citeshttps://doi.org/10.1016/j.inoche.2024.112446openalex-snapshot
Understanding the interactions between anticancer active molecules Cp2TiCl2 and Cp2VCl2 and E@Al12 (E = C, Si) clusters using density functional theory calculations
inferred← citeshttps://doi.org/10.1016/j.inoche.2025.113896openalex-snapshot
Unveiling of interactions of ansa-titanocene dichloride and ansa-vanadocene dichloride anticancer drugs with B12N12 cage
inferred← citeshttps://doi.org/10.1016/j.inoche.2026.116623openalex-snapshot
Multifunctional Schiff base cyanoacetohydrazide complexes of Manganese, Cobalt, Copper, and Zinc: Spectroscopic, DFT, fluorescence, bioactivity investigations, and molecular docking
inferred← citeshttps://doi.org/10.1016/j.jallcom.2019.03.118openalex-snapshot
Doped-poly (para-nitroaniline- co-aniline): Synthesis, semiconductor characteristics, density, functional theory and photoelectric properties
inferred← citeshttps://doi.org/10.1016/j.jcrysgro.2022.126553openalex-snapshot
Synthesis, spectroscopic investigation and quantum chemical computation of 2-(2-arylamino-4-aminothiazol-5-oyl) naphthalene derivatives
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2026.142226openalex-snapshot
Mechanism elucidation for electrochemical simultaneous detection of multiple electron-rich phytohormones on a portable flexible sensor and virtual visualization
inferred← citeshttps://doi.org/10.1016/j.jics.2022.100851openalex-snapshot
Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)
inferred← citeshttps://doi.org/10.1016/j.jics.2024.101296openalex-snapshot
Investigation of structural, spectral, theoretical, and antimicrobial properties of Iron(III) complexes with thiosemicarbazide ligands
inferred← citeshttps://doi.org/10.1016/j.jiec.2025.02.046openalex-snapshot
Influence of benzothiophene based acceptors modulation on photovoltaic properties of Trimethyl-2-selena-5-aza-pentalene-4,6-dione based chromophores through quantum chemical investigations
inferred← citeshttps://doi.org/10.1016/j.jiec.2026.08.037openalex-snapshot
Methanol sensing using UiO-66 MOF coating on laser-induced graphene electrodes
inferred← citeshttps://doi.org/10.1016/j.jksus.2020.101315openalex-snapshot
Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107945openalex-snapshot
Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108464openalex-snapshot
Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108526openalex-snapshot
Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109112openalex-snapshot
Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109299openalex-snapshot
Boron and nitrogen-doped coronene as high-performance sensors for gamma-hydroxybutyrate drug sensing: A DFT/TD-DFT study
inferred← citeshttps://doi.org/10.1016/j.jobb.2024.05.004openalex-snapshot
Structure-based discovery of F. religiosa phytochemicals as potential inhibitors against Monkeypox (mpox) viral protein
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2010.10.026openalex-snapshot
Substitution effects at α-position of divalent five-membered ring XC4H3M (M = C, Si and Ge)
inferred← citeshttps://doi.org/10.1016/j.jpcs.2023.111798openalex-snapshot
Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2017.07.031openalex-snapshot
Pd(II) and Pt(II) chalcone complexes. Synthesis, spectral characterization, molecular modeling, biomolecular docking, antimicrobial and antitumor activities
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2023.115279openalex-snapshot
Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2024.234129openalex-snapshot
Density functional theory assessment of molecular interactions and electronic properties in lithium Bis(trifluoromethanesulfonyl)imide with inorganic and organic polymer derived eutectogel
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