Search Result "B3LYP DFT"
A DFT/B3LYP Investigation of Sulfur Doping at 6.25% on ZnO Material
Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 263-267
Author(s): Luis H. da Silveira Lacerda, Sergio R. de Lazaro, Caue R. de Oliveira
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
The Photoreaction of Pyrylium Cation with Water: A DFT Study
Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 739-742
Author(s):
Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations
Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 39-46
Author(s): Fouad Nimr Ajeel,Alaa Mohsin Khuodhair,Samir Mahdi AbdulAlmohsin
DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010006
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
A DFT Explanation of the Reactivity and Regioselectivity of the Diels- Alder Reactions Between 2,3,4,4a-Tetrahydroquinoline and some Electron-Deficient Dienophiles
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 119-124
Author(s): Rachid Jalal, M. Jose Aurell, Mhamed Esseffar
Organic Synthesis of Iodinated Atorvastatin via Nucleophilic Substitution Reaction: Experimental and DFT Studies
Journal: Current Organic Chemistry
Volume: 22 Issue: 20 Year: 2018 Page: 2017-2022
Author(s): Moustapha Eid Moustapha,Mohammed Geesi,Zeinab R. Farag,El Hassane Anouar
Applications of DFT on Molecular Systems: How Gaussian Works
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010004
Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations
Ebook: Computational Toxicology for Drug Safety and a Sustainable Environment
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815196986123010009