未登录Exploring molecular structure (monomer & dimer), spectroscopic (FT-IR, FT-Raman, UV-Vis, NMR), TG/DTA, antibacterial and molecular docking investigation on 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy] acetic acid by DFT and wavefunction analysis探索分子结构 (单体和二聚体)，光谱 (ft-ir，ft-raman，uv-vis，NMR)，TG/DTA，抗菌和分子对接通过DFT和波函数分析研究2-[2，3-二氯-4-(2-亚甲基丁酰基) 苯氧基] 乙酸
Asokan, S.; Sebastian, S.; Karthikeyan, B.; Xavier, S.; Raman, R. Ganapathi; Silvan, S.; Margreat, S. Sangeetha; Sagayaraj, R. .png)
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收藏Synthesis, reaction pathways, homa, TG/DSC, spectroscopic and quantum computational analysis of (2E)-3-[3-(benzyloxy)phenyl]-l-phenyl-2-propen-l-oneAnbukarasi, K.; Xavier, S.; Jamalis, Joazaizulfazli; Sebastian, S.; Paularokiadoss, Francisxavier; Periandy, S.; Rajkumar, Richard 分享 收藏 Conformational analysis, molecular structure, spectroscopic, NBO, reactivity descriptors, wavefunction and molecular docking investigations of 5,6-dimethoxy-1-indanone: A potential anti Alzheimer's agentSebastian, S.; Sylvestre, S.; Sundaraganesan, N.; Karthikeyan, B.; Silvan, S. 分享 收藏 DFT, spectroscopic, DSC/TGA, electronic, biological and molecular docking investigation of 2,5-thiophenedicarboxylic acid: A promising anticancer agentDFT，光谱，DSC/TGA，电子，生物和分子对接研究2，5-噻吩二羧酸: 一种有前途的抗癌剂Margreat, S. Sangeetha; Ramalingam, S.; Sebastian, S.; Xavier, S.; Periandy, S.; Daniel, Joseph C.; Julie, M. Maria 分享 收藏 Structural, spectroscopic, Hirshfeld surface and charge distribution analysis of 3-(1H-imidazole-1-yl)-1-phenylpropan-1-ol complemented by molecular docking predictions: An integrated experimental and computational approachAlmutairi, Maha S.; Jayasheela, K.; Periandy, S.; Al-Ghamdi, Alwah R.; Sebastian, S.; Xavier, S.; Kadi, Adnan A.; Abdelhameed, Ali S.; Attia, Mohamed, I 分享 收藏 Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thieny1)-1-(4-fluoropheny1)-3-acetyl-2-pyrazoline (2) by DFT methodSathish, M.; Meenakshi, G.; Xavier, S.; Sebastian, S.; Periandy, S.; Ahmad, NoorAisyah; Jamalis, Joazaizulfazli; Rosli, MohdMustaqim; Fun, Hoong-Kun 分享 收藏 Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agentJayasheela, K.; Al-Wahaibi, Lamya H.; Periandy, S.; Hassan, Hanan M.; Sebastian, S.; Xavier, S.; Daniel, Joseph C.; El-Emam, Ali A.; Attia, Mohamed I. 分享 收藏 分享 收藏 Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active moleculesAlmutairi, Maha S.; Xavier, S.; Sathish, M.; Ghabbour, Hazem A.; Sebastian, S.; Periandy, S.; Al-Wabli, Reem I.; Attia, Mohamed I. 分享 收藏 分享 收藏 Spectroscopic, quantum chemical studies, Fukui functions, in vitro antiviral activity and molecular docking of 5-chloro-N-(3-nitrophenyl) pyrazine-2-carboxamide5-氯-n-(3-硝基苯基) pyrazine-2-carboxamide的光谱，量子化学研究，Fukui功能，体外抗病毒活性和分子对接Sebastian, S. H. Rosline; Al-Alshaikh, Monirah A.; El-Emam, Ali A.; Panicker, C. Yohannan; Zitko, Jan; Dolezal, Martin; VanAlsenoy, C. 分享 收藏 Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniquesSebastian, S.; Sylvestre, S.; Jayabharathi, J.; Ayyapan, S.; Amalanathan, M.; Oudayakumar, K.; Herman, Ignatius A. 分享 收藏 Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO-LUMO, NBO analysis and MEP of 6-methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-l-yl]oxy}methyl)-1,2,3,4-tetra-hydroquinazoline-2,4-dione, a potential chemotherapeutic agent, using density functional methodsSebastian, Sr. S. H. Roseline; Al-Tamimi, Abdul-Malek S.; El-Brollosy, Nasser R.; El-Emam, Ali A.; Panicker, C. Yohannan; Van Alsenoy, Christian 分享 收藏 Vibrational spectroscopic studies (FT-IR, FT-Raman) and quantum chemical calculations on 5-(Adarnantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential chemotherapeutic agentAl-Abdullah, Ebtehal S.; Sebastian, Sr. S. H. Roseline; Al-Wabli, Reem I.; El-Emam, Ali A.; Panicker, C. Yohannan; Van Alsenoy, Christian 分享 收藏 Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of L-Asparagine Monohydrate by Density Functional Theory approachSylvestre, S.; Sebastian, S.; Edwin, S.; Amalanathan, M.; Ayyapan, S.; Jayavarthanan, T.; Oudayakumar, K.; Solomon, S. 分享 收藏 分享 收藏 Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approachSebastian, S.; Sylvestre, S.; Sundaraganesan, N.; Amalanathan, M.; Ayyapan, S.; Oudayakumar, K.; Karthikeyan, B. 分享 收藏 Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarinSebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T. 分享 收藏 分享 收藏 分享 收藏 
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