Search Result "Densityfunctional theory (DFT)"


Conceptual Density Functional Theory of Chemical Reactivity

Ebook: Advances in Mathematical Chemistry and Applications
Volume: 1 Year: 2014
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781608059287114010013

The Essence of Density Functional Theory

Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010003

Mini-Review Article

Ab initio Valence Bond Theory with Density Functional

Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):

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

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

Mini-Review Article

DFT Study of the Mechanisms of Transition-Metal-Catalyzed Reductive Coupling Reactions

Journal: Current Organic Chemistry
Volume: 24 Issue: 12 Year: 2020 Page: 1367-1383
Author(s): Yuling Wang,Qinghua Ren

Research Article

Atom Based 3D-QSAR, Molecular Docking and Density Functional Theory Approaches to Identify Novel JNK-1 Inhibitor

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 19 Issue: 9 Year: 2016 Page: 771-797
Author(s): Ramanathan Shylaja,Rengarajan Kavitha,Chandrasekaran Meganathan

Research Article

Exploration of Luteolin as Potential Anti-COVID-19 Agent: MolecularDocking, Molecular Dynamic Simulation, ADMET and DFT Analysis

Journal: Letters in Drug Design & Discovery
Volume: 19 Issue: 8 Year: 2022 Page: 741-756
Author(s): Waseem Ahmad Ansari,Tanveer Ahamad,Mohsin Ali Khan,Zaw Ali Khan,Mohammad Faheem Khan

Research Article

Adsorption of Diethylstilbestrol Drug into BNNT: DFT/TD-DFT and Spectroscopic(Excited States, UV/Vis and NMR) Studies

Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 347-361
Author(s):

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