Search Result "DFT calculation"


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

A Comprehensive DFT Study on a Thione Compound and its Tautomer

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

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

Research Article

Separation of Sucralose in Food Samples using Amines as Background Electrolyte Supported with DFT Calculations

Journal: Current Analytical Chemistry
Volume: 17 Issue: 7 Year: 2021 Page: 989-1002
Author(s): Bathinapatla Ayyappa,Suvardhan Kanchi,Myalowenkosi I. Sabela,Krishna Bisetty

Research Article

QSAR to Design an Effective Eco-friendly Inhibitor Model from Chitosan Derivatives Sea-food Waste based on DFT Calculations and Experimental Study

Journal: Current Chinese Chemistry
Volume: 1 Issue: 1 Year: 2021 Page: 56-71
Author(s): Doaa S. El Sayed,Mohamed A. Makhyoun

Research Article

Geometric Isomerism and DFT Theoretical Explanation of the Unexpected Formation of N, N-disubstituted Formamidines from 2-amino-3-cyano-4.6- diarylpyridines

Journal: Current Chinese Chemistry
Volume: 1 Issue: 1 Year: 2021 Page: 21-29
Author(s): El-sayed M. Abdelrehim,Doaa S. El-Sayed

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

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
Research Article

Synthesis of Some New Heterocyclic Azo Dyes Derived from 2-amino-3-cyano-4.6- diarylpyridines and Investigation of its Absorption Spectra and Stability using the DFT

Journal: Current Organic Synthesis
Volume: 18 Issue: 5 Year: 2021 Page: 506-516
Author(s): El-Sayed M. Abdelrehim

Research Article

Effect of Solvent on Antioxidant Activity of Zanthoxylum oxyphyllum Edgew and its DFT Study

Journal: Current Bioactive Compounds
Volume: 17 Issue: 0 Year: 2021 Page: 1-8
Author(s): Nilamoni Chelleng,Moushumi Hazarik,Amlan J Kalita,Ankur K Guha,Chandan Tamuly

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