A DFT approach for theoretical and experimental study of structure, electronic, Hirshfeld surface and spectroscopic properties of 12-(4-bromophenyl)-2-(prop-2-ynyloxy)-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-on single crystal
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Structural conformation and vibrational spectroscopic studies of 2,6‐bis( p ‐ N , N ‐dimethyl benzylidene)cyclohexanone using density functional theory
The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid
Synthesis, growth, structural, spectroscopic, crystalline perfection, second harmonic generation (SHG) and thermal studies of 2-aminopyridinium picrate (2APP): A new nonlinear optical material
Studying the Effects of Microwaves on the Crystallites of Hydroxyapatite Synthesized by Double Decomposition: X-Ray Diffraction (Drx), Ftir, Hirschfeld Surface and Crystal Void Analyses
Crystal Structure of N‐(2‐Hydroxynapthylidene)‐L‐isoleucinyl‐4,6‐O‐ethylidene‐β‐D‐glucopyranosylamine and an Insight from Experimental and Theoretical Calculations
Comparative Experimental and DFT Studies of Selenium and Tellurium Derivatives of N,N,N’,N’‐Tetraisopropyl Pyridine‐2,6‐dicarboxamide and Their Antioxidant Properties
Synthesis, structural, multitargeted molecular docking analysis of anti-cancer, anti-tubercular, DNA interactions of benzotriazole based macrocyclic ligand
Efficient degradation and toxicity reduction of tetracycline by recyclable ferroferric oxide doped powdered activated charcoal via peroxymonosulfate (PMS) activation
Experimental and theoretical analyses and investigation of intermolecular interactions and antibacterial activity of a novel proton transfer compound:8-hydroxyquinolinium oxalate monohydrate
Plastic wastes-derived N-doped carbon nanotubes for efficient removal of sulfamethoxazole in high salinity wastewater via nonradical peroxymonosulfate activation
Structural, electronic, and thermodynamic characterization with spectroscopic, topological, reactivity, and molecular docking studies of diallyl sulfide
Novel jellyfish-shaped resorcin[4]arene macrocyclic cocrystal via collaboration of macrocyclic chemistry and co-crystal engineering: Insight into structural, noncovalent interactions and computational chemistry
In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations
Theoretical and experimental spectroscopic studies and analysis for wave function on N-phenylmorpholine-4-carboxamide benzene-1,2-diamine with computational techniques
An Experimental and Theoretical Study on Essential Oil of Aethionema sancakense: Characterization, Molecular Properties and RDG Analysis
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