Работы, на которые ссылается эта работа

Работ: 51

Работа: 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
Статья2011Цитирований: 110
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
Статья2022Цитирований: 9
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Статья2013Цитирований: 8
ABI
Solvent effect on the self-association of the 1,2,4-triazole: A DFT study
Masrur Khodiev, Utkirjon Holikulov, А. Jumabaev +4
СтатьяNonlinear Optical Materials ResearchJournal of Molecular Liquids2023Цитирований: 7
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 and Pharmacological Activities of Pyrazole Derivatives: A Review
Khalid Karrouchi, Smaail Radi, Youssef Ramli +4
Обзорная статья2018Цитирований: 4
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
Статья2021Цитирований: 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
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
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
Статья2015Цитирований: 4
ABI
Synthesis, spectroscopic characterization (FT-IR, NMR) and DFT computational studies of new isoxazoline derived from acridone
Mohammed Aarjane, Siham Slassi, Adib Ghaleb +1
Статья2021Цитирований: 4
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
Статья2023Цитирований: 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
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
Статья2020Цитирований: 3
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
Статья2021Цитирований: 3
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
Статья2022Цитирований: 3
ABI
Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)
Aysha Fatima, Ghazala Khanum, Dau D. Agrawal +7
Статья2022Цитирований: 3
ABI
Theoretical vibrational spectroscopy (FT-IR), PED and DFT calculations of chromones and thiochromones
Eslam B. Elkaeed, Ehsan Ullah Mughal, Samia Kausar +4
Статья2022Цитирований: 3
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
Статья2023Цитирований: 3
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
Статья2022Цитирований: 2
ABI