Search Result "DFT analysis."


Applications of DFT on Molecular Systems: How Gaussian Works

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
Research Article

DFT Study on the Interaction of Lenalidomide Anticancer Drug on theSurface of B12N12 Nanocluster

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 7 Year: 2022 Page: 583-595
Author(s): Rakesh Kumar,Sadegh Kaviani,Masoome Sheikhi,Shamsa Sharifi

Research Article

Cytotoxicity, Molecular Docking, ADMET and DFT Analysis of Alkaloidsfrom the Roots and Fruits of Vepris dainelli

Journal: Current Bioactive Compounds
Volume: 18 Issue: 8 Year: 2022 Page: 41-53
Author(s):

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

Research Article

Conformational Stability, FMO, NMR, MEP and NBO Analysis of 2,5- Dimethyl-2,5-bis(methylthio)-1,4-dithiane and Dimethoxy compounds by DFT Approach

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 8 Year: 2021 Page: 656-668
Author(s): Nasrin Masnabadi

Research Article

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 4 Year: 2022 Page: 298-313
Author(s): Siyamak Shahab,Masoome Sheikhi,Mehrnoosh Khaleghian,Marina Murashko,Mahin Ahmadianarog,Mikhail Atroshko

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

Research Article

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

Understanding the Diels-Alder Reactivity of Superelectrophilic Nitrobenzofuroxans and Related 10π-Heteroaromatics through DFT-Based Electrophilicity Descriptors

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 108-118
Author(s): Sami Lakhdar, Guillaume Berionni, Regis Goumont, Francois Terrier

A DFT Analysis of the Strain-Induced Regioselective[2+2]Cycloaddition of Benzyne Possessing Fused Four-Membered Ring

Journal: Letters in Organic Chemistry
Volume: 2 Issue: 1 Year: 2005 Page: 68-73
Author(s): L. R. Domingo, P. Perez, R. Contreras

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