Ushbu ish iqtibos qilgan ishlar

51 ta ish

Ish: Structural Characterization, Computational Analysis, NCI, and Molecular Docking Studies of Bi-Imidazole-Based Heterocycles Synthesized via ZnO Nanocatalysis

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
ABI
Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis
Аleksandr S. Kazachenko, Noureddine Issaoui, Abir Sagaama +7
Maqola20229 iqtibos
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Maqola20138 iqtibos
ABI
Solvent effect on the self-association of the 1,2,4-triazole: A DFT study
Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4
MaqolaNonlinear Optical Materials ResearchJournal of Molecular Liquids20237 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 and Pharmacological Activities of Pyrazole Derivatives: A Review
Khalid Karrouchi, Smaail Radi, Youssef Ramli +4
Sharh maqola20184 iqtibos
ABI
A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone
S. J. Soumya, I. Hubert Joe
Maqola20214 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
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
Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol
Zeynep Demi̇rci̇oğlu, Çiğdem Albayrak Kaştaş, Orhan Büyükgüngör
Maqola20154 iqtibos
ABI
Synthesis, spectroscopic characterization (FT-IR, NMR) and DFT computational studies of new isoxazoline derived from acridone
Mohammed Aarjane, Siham Slassi, Adib Ghaleb +1
Maqola20214 iqtibos
ABI
Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies on adenine derivative
N. Elangovan, S. Sowrirajan, Natarajan Arumugam +3
Maqola20233 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
Synthesis, spectroscopic characterization (FT-IR, Raman, UV-VIS, XRD), DFT studies and DNA binding properties of [Ni(C6H5CH2COO)(C12H8N2)2](ClO4)(CH3OH) compound
Gökhan Dıkmen, İbrahim Kani
Maqola20203 iqtibos
ABI
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies
Fazilath Basha A, F. Liakath Ali Khan, S. Muthu +1
Maqola20213 iqtibos
ABI
Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate
Merzouk Saidj, Ahmed Djafri, Rachida Rahmani +4
Maqola20223 iqtibos
ABI
Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)
Aysha Fatima, Ghazala Khanum, Dau D. Agrawal +7
Maqola20223 iqtibos
ABI
Theoretical vibrational spectroscopy (FT-IR), PED and DFT calculations of chromones and thiochromones
Eslam B. Elkaeed, Ehsan Ullah Mughal, Samia Kausar +4
Maqola20223 iqtibos
ABI
Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from <i>o</i> -Phenylenediamine and Salicylaldehyde
N. Elangovan, T. Sankar Ganesan, B. Rajeswari +5
Maqola20233 iqtibos
ABI
Synthesis, biological evaluation, and molecular docking studies of novel diclofenac derivatives as antibacterial agents
Mahmoud M. Hamed, Mostafa Sayed, Shawkat A. Abdel‐Mohsen +4
Maqola20222 iqtibos
ABI