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CHRISTOPHER JAMES
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011
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Molecular structure and vibrational assignments of 2,4-dichlorophenoxyacetic acid herbicide
Mustafa Kurt
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010
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Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
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On the relationship between electronic structure and herbicidal activity of biphenyl ether derivatives having a five-membered heterocycle
Juan Juan
2023
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Computational Studies on the Molecular Structure, Vibrational Spectra, Natural Bond Orbital, Molecular Electrostatic Potential and UV-Vis Analyses of (E)-3-(4-bromophenyl)-1-(3,4-dichlorophenyl)Prop-2-En-1-One
Ujval Gupta
Materials Focus, 2014
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Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid
Yohannan Panicker
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
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Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin
jaya rajan
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Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations
KVSN Raju
2014
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Conformational analysis, spectroscopic (FTIR, NMR and UV-Vis.), molecular docking and quantum chemical simulation studies of 1-phenylethanone-O-pyropyl oxime ether
yunus kaya
Journal of Innovative Science and Engineering (JISE), 2018
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Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations
Dr. Jai Kishan Ojha
Materials Today: Proceedings, 2016
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MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA, UV–VIS, NBO, AND NMR ANALYSES ON POTASSIUM 2-[2-(2, 6-DICHLOROANILINO) PHENYL] ACETATE USING AB INITIO DFT METHODS
TJPRC Publication
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Structural, vibrational, UV–vis, quantum-chemical properties, molecular docking and anti-cancer activity study of annomontine and N-hydroxyannomontine β-carboline alkaloids: A combined experimental and DFT approach
Kelson M T Oliveira
Journal of Molecular Structure, 2018
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DFT Calculation, Molecular Docking and Molecular Dynamics Simulation Study on Substituted Phenylacetamide and Benzohydrazide Derivatives
SRIKANTH JUPUDI
2021
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Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study
Vijay Narayan
Computational and Theoretical Chemistry, 2011
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Molecular Structure of Phenytoin: NMR, UV-Vis and Quantum Chemical Calculations
Mihai Vasilescu
Croatica Chemica Acta, 2015
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Comparative study of molecular docking, structural, electronic, vibrational and hydrogen bonding interactions on 4-hydroxy benzo hydrazide (4HBH) and its newly designed derivative [(E)–N′-((1H-Pyrrol-2-YL)methylene) –4-hydroxy benzo hydrazide and its isomers (I, II and III)] (potential inhibitors...
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Main Group Chemistry
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Computational Insights on Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-3-(4-Chlorophenyl)-1-(2-Hydroxyphenyl)Prop-2-en-1-one
Prashant Koli
Material Science Research India, 2020
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Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents
Ali El-Emam
Journal of Molecular Structure, 2016
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Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole
Gözde Yalçın
Journal of Molecular Structure, 2017
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Molecular Docking of a Bio Material [1-{[(Z)-Cyclopentylidene] Amino}-3-Phenylthiourea] by First Principles Study
anoop pandey
Polycyclic Aromatic Compounds, 2019
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Theoretical and experimental study by DFT, molecular docking calculations and cytotoxicity assay of 7,7-dimethylaporphine alkaloids type isolated from Guatteria friesiana (Annonaceae)
Kelson M T Oliveira
Journal of Molecular Structure, 2019
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Molecular Descriptors and Properties of Organic Molecules
Lucia Pintilie
Symmetry (Group Theory) and Mathematical Treatment in Chemistry
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DFT calculation, molecular docking, biological activity and crystal structure of (E)-2-((4-tert-butylbenzylimino)methyl)-4-methoxy-phenol
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Журнал структурной химии, 2019
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Conformational behaviour of antioxidant chromones. A vibrational spectroscopy study
H. Domingos, Rosendo Valero
Vibrational Spectroscopy, 2012
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Molecular structure of (Z)-6-[(5-chloro-2-hydroxyphenylamino) methylene]-3-(diethylamino)cyclohexa-2,4-dienone: A combined experimental and theoretical study
Mustafa Odabasoglu
Journal of Molecular Structure, 2011
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Theoretical QSAR modelling and molecular docking studies of some 4-hydroxyphenylpyruvate dioxygenase (HPPD) enzyme inhibitors potentially used as herbicides
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Heliyon
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6-Ethoxy-4-N-(2-Morpholin-4-Ylethyl)-2-N-Propan-2-yl-1,3,5-Triazine-2,4-Diamine Endows Herbicidal Activity Against Phalaris Minor a Weed of Wheat Crop Field: An in-Silico and Experimental Approaches of Herbicide Discovery
Durg Vijay Singh
2021
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Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study
Hélio Dos Santos
Theoretical Chemistry Accounts, 1998
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Molecular structure and stereoelectronic properties of herbicide sulphonylureas
Roberta Galeazzi
Bioorganic & Medicinal Chemistry, 2002
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NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods
sengeny periandy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015
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Vibrational spectra, NBO analysis, HOMO-LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations
Y. Mary, Ali El-Emam
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014
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