Работы, на которые ссылается эта работа

Работ: 50

Работа: Synthesis and Structural Profiling of a Fluorinated Bis Schiff Base: a Comprehensive Study Via DFT and Molecular Topology

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
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
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
Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile
K. Arulaabaranam, S. Muthu, G. Mani +1
Статья2021Цитирований: 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, 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
RETRACTED: Synthesis, solvent role, absorption and emission studies of cytosine derivative
N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour +4
Статья2024Цитирований: 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
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, 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
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
Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC) 2 ] complex
Claudio A. Téllez S., A.C. Costa, M.A. Mondragón +5
Статья2016Цитирований: 3
ABI
Synthesis, molecular docking and DFT analysis of novel bis-Schiff base derivatives with thiobarbituric acid for α-glucosidase inhibition assessment
Saba Gul, Faheem Jan, Aftab Alam +6
Статья2024Цитирований: 3
ABI
Synthesis, characterization, computational, excited state properties, wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine
J. Geethapriya, A. Shanthidevi, M. Arivazhagan +4
Статья2022Цитирований: 2
ABI
Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative
N. Elangovan, P. Pandian, A. Kasthuri +4
Статья2023Цитирований: 2
ABI
Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of <i>N</i>-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods
Apoorva Dwivedi, Abhishek Kumar
Статья2019Цитирований: 2
ABI
Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO Analysis and the Antifungal Activity for 4-Bromo-N-(2-nitrophenyl) benzamide; Using DFT Modeling and In silico Molecular Docking
Suzan K. Alghamdi, Faheem Abbas, Rageh K. Hussein +2
Статья2022Цитирований: 2
ABI
Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine
N. Elangovan, T. Sankar Ganesan, A. Vishveshwaran +4
Статья2024Цитирований: 2
ABI