Ushbu ish iqtibos qilgan ishlar

53 ta ish

Ish: Synthesis, structural analysis, and antimicrobial properties of (E)-2-((4-fluorobenzylidene) amino) phenol: A combined experimental and computational study

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Maqola20138 iqtibos
ABI
Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach
R. Sukanya, D. Aruldhas, I. Hubert Joe +1
Maqola20217 iqtibos
ABI
Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study
Mouna Medimagh, Noureddine Issaoui, Sofian Gatfaoui +4
Maqola20216 iqtibos
ABI
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2,5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one
S. Sangeetha Margreat, S. Ramalingam, Helmi Mohammed Al‐Maqtari +4
Maqola20215 iqtibos
ABI
Solvent role in molecular structure level, structural and topology investigations, molecular docking and antimicrobial activity studies on sulpha drug derivative
N. Elangovan, Natarajan Arumugam
Maqola20245 iqtibos
ABI
Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Arulraj Ramalingam, Murugavel Kuppusamy, Sivakumar Sambandam +5
Maqola20224 iqtibos
ABI
Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri
Feride Akman, Azize Demirpolat, Аleksandr S. Kazachenko +4
Maqola20234 iqtibos
ABI
Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide
M. Jini Pramila, D. Arul Dhas, I. Hubert Joe +2
Maqola20224 iqtibos
ABI
Molecular structure, spectral studies, NBO, HOMO–LUMO profile, MEP and Mulliken analysis of 3β,6β-dichloro-5α-hydroxy-5α–cholestane
Mahboob Alam, Soonheum Park
Maqola20184 iqtibos
ABI
Synthesis, spectral analysis, antibacterial, antifungal, antioxidant and hemolytic activity studies of some new 2,5-disubstituted-1,3,4-oxadiazoles
Sunil L. Dhonnar, Rahul A. More, Vishnu A. Adole +3
Maqola20214 iqtibos
ABI
A proton transfer compound template phenylethylamine: Synthesis, a collective experimental and theoretical investigations
Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel +1
Maqola20193 iqtibos
ABI
RETRACTED: Synthesis, solvent role, absorption and emission studies of cytosine derivative
N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour +4
Maqola20243 iqtibos
ABI
Structural, Spectral, Pharmacokinetics Analysis (in-Silico), Drug-Likeness, NCI Analysis (ELF, LOL, IRI & DORI) & Molecular Docking Computations of 2-Hydroxy 2-Phenyl Acetophenone a DFT Approaches
S. Mallika, N. Thirughanasambantham, B.K. Revathi +3
Maqola20243 iqtibos
ABI
Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO–LUMO energy, Mulliken charge and thermodynamic analysis of N′-hydroxy-pyrimidine-2-carboximidamide by DFT approach
N.J. Jasmine, P.T. Muthiah, C. Arunagiri +1
Maqola20153 iqtibos
ABI
Molecular structure, vibrational spectroscopic, NBO, HOMO–LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
M. Arivazhagan, R. Kavitha
Maqola20113 iqtibos
ABI
Crystal structure, spectroscopic studies, DFT calculations, cyclic voltammetry and biological activity of a copper (II) Schiff base complex
Wafa Benabid, Kamel Ouari, Sabrina Bendia +2
Maqola20193 iqtibos
ABI
Synthesis, characterization and investigation of antibacterial and antifungal activities of novel 1,3-butadiene compounds
Gökşin Aydınlı, Yasemin Özdamar, Cigdem Sayil +5
Maqola20203 iqtibos
ABI
Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide
N. Elangovan, S. Sowrirajan
Maqola20213 iqtibos
ABI
Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using DFT method
C. Dabora Vincy, J.D. Deephlin Tarika, X.D. Divya Dexlin +2
Maqola20213 iqtibos
ABI
(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies
S. Sowrirajan, N. Elangovan, G. Ajithkumar +1
Maqola20223 iqtibos
ABI
Synthesis, spectroscopic (13C/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis-benzimidazole molecule
Amine Ouaket, Anas Chraka, Ihssane Raissouni +3
Maqola20223 iqtibos
ABI
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate
M. Vennila, R. Rathikha, S. Muthu +2
Maqola20223 iqtibos
ABI
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3(2H)-furanone derivatives
Sheryl Cherian Parakkal, Riya Datta, S. Muthu +2
Maqola20233 iqtibos
ABI
Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative
Subramaniyan Arulmurugan, Jasmine P. Vennila, Helen P. Kavitha +5
Maqola20243 iqtibos
ABI