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Understanding Contact Electrification at Water/Polymer Interface

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Synthesis, characterization, theoretical study and biological activity studies of the mercury (II) complexes of 5‐methyl‐5‐(4‐nitrophenyl)‐hydantoin

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Linear and Nonlinear Optical Investigations of (E) - 4 Methyl-2-(N-Phenylcarboximidoyl) Phenol Supported by Vibrational Spectral Analysis for Photonic Applications

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Study of Spectroscopic (FTIR and UV-Vis) and Theoretical Calculations on (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)Methanamine

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Conventional Radical and RAFT Alternating Copolymerizations of Hydroxyalkyl Vinyl Ethers and Dialkyl Maleates

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Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-π-D-π-D architecture

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Metal complexes of new thiocarbohydrazones of Cu(I), Co(II), and Ni(II); identification by NMR, IR, mass, UV spectra, and DFT calculations

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Hydrogen-bond stabilized π-π stacking in the solvent-induced dimerization of 4-nitro-1-naphthol: A spectroscopic and computational investigation

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Synthesis, Spectroscopic Characterization, DFT, Molecular Docking, Catechol Oxidase Activity, and Anti-SARS-CoV-2 of Acylhydrazone Derivatives

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Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole

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Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies

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Ligational behavior of bidentate nitrogen–oxygen donor 8‐quinolinolazodye toward Ni2+ and Zn2+ ions: Preparation, spectral, thermal, experimental, theoretical, and docking studies

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Design, synthesis, structural characterization, molecular docking, antibacterial, anticancer activities, and density functional theory calculations of novel MnII, CoII, NiII, and CuII complexes based on pyrazolone-sulfadiazine azo-dye ligand

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First-Principles Study on Interfacial Triboelectrification Between Water and Halogen-Functionalized Polymer Surfaces

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Linear and nonlinear optical investigations of (E) − 4 methyl-2-(N-Phenylcarboximidoyl) phenol supported by vibrational spectral analysis for photonic applications

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Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations

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Spectroscopic investigations, quantum chemical, drug likeness and molecular docking studies of methyl 1-methyl-4-nitro-pyrrole-2-carboxylate: A novel ovarian cancer drug

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Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour

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Synthesis, characterization, design, molecular docking, anti COVID-19 activity, DFT calculations of novel Schiff base with some transition metal complexes

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Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile: Anti depressant agent

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Characterization of novel ternary transition metal complexes of Co(II) and Ni(II): Molecular docking and assessment of cytotoxicity and biological activity

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The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)

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Hydrazineylidene‐3‐oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies

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Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6‐chloropyridine‐2‐carboxylic acid

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Poly(3-Aminophenylboronic Acid) as a Sensitive Electrical and Optical Sensor Material for Detection of Some Air Pollutants: A Computational Study

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Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile

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Theoretical insight on the electronic structure and photophysical properties of three blue cyclometalated Ir(III) complexes based on the benchmark complex FIrpic

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Charge transfer interaction dynamics between 6-Aminoindole and picric acid: Synthesis, spectrophotometric, characterization, computational, DNA binding, and anticancer properties

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Design, Synthesis, Spectroscopic Studies, DFT, TD-DFT/PCM Calculations, and Molecular Docking Studies on the anti-SARS and anti-COVID-19 Activities of Novel Benzidine Bis Azo 1-(2-Hydroxy-3-Naphthoic Acid) Complexes with Some Transition Metal Ions

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Novel metformin complexes: Geometry optimization, non‐isothermal kinetic parameters, DNA binding, on–off light switching and docking studies

Banoth Shekhar, Kasturi Rajeshwari, Boddula Jayasree and Parupalli Venkata Anantha Lakshmi

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Noncovalent Interactions, Structure Elucidation and Docking Studies of anti-Fungal Pyridine Carboxamide Derivatives of Co(II), Ni(II), Cu(II) & Zn(II)

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Molecular dynamic insight into imidazolium based deep eutectic solvent comprising carboxylic acids (C2 and C3): Experiments and DFT approach

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Therapeutic Potential Of M@B40 (M = Mg and Ca) Fullerene as a Drug Delivery System for Gemcitabine Anti‐Lung Cancer Drug: A DFT Approach

Abisha Nancy Sukumar, Prince Makarios Paul S, Praveena Gopalan and A. Abiram

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Electronic and optical properties of facial tris(8‐hydroxyquinoline) aluminum derivatives

Bakadi Abdelfettah and Helmaoui Abderrachid

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Exploration of sensing behavior B3O3 quantum dot toward methyl halides; a quantum chemical approach

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Influence of Steric and Electronic Effects in Structure‐Activity Relationships of Schiff Base Ligands: Green Synthesis, Characterization, DFT/TD‐DFT Calculations, Molecular Docking and Biological Studies

Anmol Singh, Pranjit Barman and Himadri Priya Gogoi

ChemistrySelect, 2022, 7
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An insight for the sensing ability of graphene oxide for pymetrozine through electrochemical studies, in silico studies, and experimental approaches

Mohd Aslam, Sandeep Yadav, Madhur Babu Singh, Nobel Tomar, Bhaskara Nand, Kamlesh Kumari, Garima Pandey, Ramesh Chandra, Snigdha Singh and Prashant Singh

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Exploring the frequency-dependent nonlinear optical response of push-pull configured thianthrene-based chromophores: DFT/TD-DFT approach

Muhammad Adnan Asghar, Sadia Jamal, Iqra Yasmeen, Khansa Gull, Muhammad Imran and Ke Chen

Arab J Chem, 2026, 0, 1
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Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile

S. D. Plekhovich, S. V. Zelentsov and I. T. Grimova

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