Search Result "TD-DFT calculations."
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
Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 7 Year: 2020 Page: 568-586
Author(s): Samy M. Ahmed,Ibrahim A. Shaaban,Elsayed H. El-Mossalamy,Tarek A. Mohamed
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
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
Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 3 Year: 2013 Page: 396-401
Author(s): Yohsuke Hagiwara,Kazuki Ohno,Masaya Orita,Ryota Koga,Toshio Endo,Yutaka Akiyama,Masakazu Sekijima