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Иш: 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
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
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
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
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
Мақола20214 иқтибос
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
Мақола20184 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
RETRACTED: Synthesis, solvent role, absorption and emission studies of cytosine derivative
N. Elangovan, Natarajan Arumugam, Abdulrahman I. Almansour +4
Мақола20243 иқтибос
ABI
Molecular structure, vibrational spectroscopic, NBO, HOMO–LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
M. Arivazhagan, R. Kavitha
Мақола20113 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
(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
Мақола20223 иқтибос
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
Мақола20243 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
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
Мақола20163 иқтибос
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
Мақола20243 иқтибос
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
Мақола20222 иқтибос
ABI
Structural, electronic features, photoluminescence property, antimicrobial activity and spectral properties of 5-bromosalicylaldehyde derivative
N. Elangovan, P. Pandian, A. Kasthuri +4
Мақола20232 иқтибос
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
Мақола20192 иқтибос
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
Мақола20222 иқтибос
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
Мақола20242 иқтибос
ABI