Работы, на которые ссылается эта работа

Работ: 53

Работа: 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
Статья2011Цитирований: 110
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Статья2013Цитирований: 8
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
Статья2021Цитирований: 7
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
Статья2021Цитирований: 6
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
Статья2021Цитирований: 5
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
Статья2024Цитирований: 5
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
Статья2022Цитирований: 4
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
Статья2023Цитирований: 4
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
Статья2022Цитирований: 4
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
Статья2018Цитирований: 4
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
Статья2021Цитирований: 4
ABI
A proton transfer compound template phenylethylamine: Synthesis, a collective experimental and theoretical investigations
Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel +1
Статья2019Цитирований: 3
ABI
RETRACTED: Synthesis, solvent role, absorption and emission studies of cytosine derivative
N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour +4
Статья2024Цитирований: 3
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
Статья2024Цитирований: 3
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
Статья2015Цитирований: 3
ABI
Molecular structure, vibrational spectroscopic, NBO, HOMO–LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
M. Arivazhagan, R. Kavitha
Статья2011Цитирований: 3
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
Статья2019Цитирований: 3
ABI
Synthesis, characterization and investigation of antibacterial and antifungal activities of novel 1,3-butadiene compounds
Gökşin Aydınlı, Yasemin Özdamar, Cigdem Sayil +5
Статья2020Цитирований: 3
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
Статья2021Цитирований: 3
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
Статья2021Цитирований: 3
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
Статья2022Цитирований: 3
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
Статья2022Цитирований: 3
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
Статья2022Цитирований: 3
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
Статья2023Цитирований: 3
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
Статья2024Цитирований: 3
ABI