Search Result "DFT"


Research Article

DFT Study On Two Plausible Mechanistic Routes to Pyrazolo[3,4-d]pyrimidine-4- Amines From Pyrazoloformimidate

Journal: Current Organic Chemistry
Volume: 24 Issue: 2 Year: 2020 Page: 216-229
Author(s): Amal Al-Azmi

Research Article

The Substation Effect on Energetic Property and Aromatization of Some Benzamide Derivatives: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 5 Year: 2016 Page: 323-329
Author(s): Reza Soleymani

Research Article

Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

Journal: Recent Patents on Anti-Cancer Drug Discovery
Volume: 13 Issue: 2 Year: 2018 Page: 255-264
Author(s): Shirin Mollazadeh,Fatemeh Moosavi,Farzin Hadizadeh,Mahmoud Seifi,Javad Behravan,Maryam Iman

Research Article

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study

Journal: Current Molecular Medicine
Volume: 20 Issue: 0 Year: 2020 Page: 1-10
Author(s): Siyamak Shahab,Masoome Sheikhi

Research Article

Unraveling the Mechanism of Tricyclic Bis-spiroketal Formation from Diyne Diol by DFT Study

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 5 Year: 2019 Page: 392-395
Author(s): Kamlesh Sharma

Research Article

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5)

Journal: Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2018 Page: 451-459
Author(s): Muhammad Saleem,Muhammad Rafiq,Yeon Ki Jeong,Dae Won Cho,Chong-Hyeak Kim,Sung-Yum Seo,Chang-Shik Choi,Seong-Karp Hong,Ki-Hwan Lee

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

Letter Article

Comparative DFT Study of 5-Fluorouracil Adsorption on Silica and Graphene for Bio-medical Applications

Journal: Micro and Nanosystems
Volume: 13 Issue: 3 Year: 2021 Page: 246-252
Author(s): Sandra Simonetti,Emilia Noseda Grau,Gabriel Roman,Sandra Ulacco

Research Article

One Pot Synthesis, Characterization, DFT Studies and AIM Analyses of Ethyl-1-aryl-1H-tetrazole-5-carboxylate

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 185-193
Author(s): Mannathusamy Gopalakrishnan,Sambandam Chandrakumari,Dhanavel Sivakumar,Haridoss Manikandan

DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems

Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/97898149983691210101

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