Ушбу иш иқтибос қилган ишлар

51 та иш

Иш: 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
Мақола2011110 иқтибос
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
Мақола20229 иқтибос
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Мақола20138 иқтибос
ABI
Solvent effect on the self-association of the 1,2,4-triazole: A DFT study
Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4
МақолаNonlinear Optical Materials ResearchJournal of Molecular Liquids20237 иқтибос
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
Мақола20217 иқтибос
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
Мақола20216 иқтибос
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
Мақола20215 иқтибос
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
Мақола20245 иқтибос
ABI
Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review
Khalid Karrouchi, Smaail Radi, Youssef Ramli +4
Шарҳ мақола20184 иқтибос
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
Мақола20214 иқтибос
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
Мақола20224 иқтибос
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
Мақола20214 иқтибос
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
Мақола20154 иқтибос
ABI
Synthesis, spectroscopic characterization (FT-IR, NMR) and DFT computational studies of new isoxazoline derived from acridone
Mohammed Aarjane, Siham Slassi, Adib Ghaleb +1
Мақола20214 иқтибос
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
Мақола20233 иқтибос
ABI
Synthesis, characterization and investigation of antibacterial and antifungal activities of novel 1,3-butadiene compounds
Gökşin Aydınlı, Yasemin Özdamar, Cigdem Sayil +5
Мақола20203 иқтибос
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
Мақола20213 иқтибос
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
Мақола20213 иқтибос
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
Мақола20203 иқтибос
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
Мақола20213 иқтибос
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
Мақола20223 иқтибос
ABI
Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)
Aysha Fatima, Ghazala Khanum, Dau D. Agrawal +7
Мақола20223 иқтибос
ABI
Theoretical vibrational spectroscopy (FT-IR), PED and DFT calculations of chromones and thiochromones
Eslam B. Elkaeed, Ehsan Ullah Mughal, Samia Kausar +4
Мақола20223 иқтибос
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
Мақола20233 иқтибос
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
Мақола20222 иқтибос
ABI