Search Result "TD-DFT"
Induced Circular Dichroism and Conformational Analysis of 2,2- Binaphthyl Esters Derived from Primary Alcohols Possessing a Stereogenic Center in the β-Position
Journal: Letters in Organic Chemistry
Volume: 6 Issue: 2 Year: 2009 Page: 120-125
Author(s): Shinzo Hosoi, Takeyuki Tanaka, Ichiro Takahashi, Akiyo Sakushima, Yukiteru Katsumoto
Theoretical Study of Adsorption of Solriamfetol Drug on Surface of the B12N12 Fullerene: A DFT/TD-DFT Approach
Journal: Letters in Organic Chemistry
Volume: 18 Issue: 2 Year: 2021 Page: 115-127
Author(s): Hooriye Yahyaei,Shamsa Sharifi,Siyamak Shahab,Masoome Sheikhi,Mahin Ahmadianarog
4-(4-((5-Amino-1,3,4-thiadiazol-2-yl)methoxy)phenyl)-1-((5-amino-1,3,4-thiadiazol-2-yl)methyl)-3-benzyl-1H-1,2,4-triazol-5(4H)-one: Synthesis, Characterization and Computational Studies
Journal: Letters in Organic Chemistry
Volume: 13 Issue: 8 Year: 2016 Page: 604-617
Author(s): Dilek Ãnlüer,Yasemin Ãnver,Esra DüÄdü,Hakkı Türker Akçay,Kemal Sancak
Adsorption of Diethylstilbestrol Drug into BNNT: DFT/TD-DFT and Spectroscopic(Excited States, UV/Vis and NMR) Studies
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 347-361
Author(s):
A Comprehensive DFT Study on a Thione Compound and its Tautomer
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010008
Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation
Journal: Current Organic Chemistry
Volume: 22 Issue: 10 Year: 2018 Page: 973-986
Author(s): Bojana D. Ostojic,Dragana S. Dordevic
α-Glucosidase activity of oleanolic acid and its oxidative metabolites: DFT and Docking studies
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 15 Issue: 14 Year: 2015 Page: 1148-1158
Author(s): El Hassane Anouar,Nur Shahidatul Shida Zakaria,Ali Alsalme,Syed Adnan Ali Shah
Analysis of the S1 ← S0 and D0 ← S1 Band Systems in the Picolines by Means of Resonance Enhanced Multi Photon Ionization (REMPI) and Mass Analyzed Threshold Ionization (MATI) Spectroscopy
Journal: Current Physical Chemistry
Volume: 8 Issue: 1 Year: 2018 Page: 58-83
Author(s): Niklas Helle,Sascha Kruger,Jurgen Grotemeyer
Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives
Journal: Letters in Organic Chemistry
Volume: 18 Issue: 6 Year: 2021 Page: 465-476
Author(s): Siyamak Shahab,Masoome Sheikhi,Evgeni Kvasyuk,Aliaksei G. Sysa,Radwan Alnajjar,Aleksandra Strogova,Kseniya Sirotsina,Hanna Yurlevich,Darya Novik
Comprehensive Quantum Mechanical Study of Structural Features, Reactivity, Molecular Properties and Wave Function-Based Characteristics of Capmatinib
Ebook: Advanced Materials and Nano Systems: Theory and Experiment - Part 2
Volume: 2 Year: 2022
Author(s):
Doi: 10.2174/9789815049961122020016