Search Result "DFT(B3LYP)/6-311 G(d,p) calculations"
An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study
Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan
New Chalcone Derivative: Synthesis, Characterization, Computational Studies and Antioxidant Activity
Journal: Letters in Organic Chemistry
Volume: 17 Issue: 1 Year: 2020 Page: 46-53
Author(s): Reşat Ustabaş,Nevin Süleymanoğlu,Namık Özdemir,Nuran Kahriman,Ersan Bektaş,Yasemin Ünver
Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide
Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 215-225
Author(s): Abdurrahman Atalay,Fatih Ãelik,Yasemin Ãnver,Kemal Sancak,Kamil Kaygusuz
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
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
DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs
Journal: Letters in Organic Chemistry
Volume: 12 Issue: 7 Year: 2015 Page: 516-522
Author(s): Fatemeh Azarakhshi,Mehrnoosh Khaleghian,Nazanin Farhadyar
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
Computationally Designed Atovaquone Prodrugs Based on Bruices Enzyme Model
Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 1 Year: 2014 Page: 15-27
Author(s): Rafik Karaman,Beesan Fattash,Genarro Mecca,Maryam Bader
Combined Experimental and Theoretical Spectroscopic Properties (FT-IR,FT-Ra, Uv-Vis, and NMR), DFT Studies, Biological Activity, MolecularDocking, and Toxicity Investigations of 3-methoxy-1-piperazinylbenzene
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 5 Year: 2023 Page: 457-480
Author(s):
A Theoretical Study on the Reaction Pathways of the Solvent Free Reaction of Urea and Ortho-Phenylene Diamine
Journal: Letters in Organic Chemistry
Volume: 11 Issue: 5 Year: 2014 Page: 345-349
Author(s): Seyyed Amir Siadati