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

Research Article

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

Research Article

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 Ünlüer,Yasemin Ünver,Esra Düğdü,Hakkı Türker Akçay,Kemal Sancak

Research Article

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

Review Article

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

Research Article

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

Research Article

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

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