Search Result "densityfunctional theory"
Ab initio Valence Bond Theory with Density Functional
Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):
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
Chemical Field Theory: The Inverse Density Problem of Electronegativity and Chemical Hardness for Chemical Bond
Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 133-146
Author(s): Mihai V. Putz
Molecular Docking, Drug-Likeness and ADMET Analysis, Application ofDensity Functional Theory (DFT) and Molecular Dynamics (MD) Simulationto the Phytochemicals from Withania Somnifera as Potential Antagonistsof Estrogen Receptor Alpha (ER- α)
Journal: Current Computer-Aided Drug Design
Volume: 17 Issue: 6 Year: 2021 Page: 797-805
Author(s): Alamgir Hossain
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
Electronic and Piezoelectric Properties of Nonmetal Doped II-VI Monolayer Compounds
Ebook: Advanced Materials and Nano Systems: Theory and Experiment (Part 3)
Volume: 3 Year: 2024
Author(s): Ramesh Chandra Tiwari
Doi: 10.2174/9789815223101124030008
Parabolic Reactivity âColoringâ Molecular Topology: Application to Carcinogenic PAHs
Journal: Current Organic Chemistry
Volume: 17 Issue: 23 Year: 2013 Page: 2816-2830
Author(s): Mihai V. Putz,Ottorino Ori,Franco Cataldo,Ana-Maria Putz
Analyte Interactions with Oxoporphyrinogen Derivatives: Computational Aspects
Journal: Current Organic Chemistry
Volume: 26 Issue: 6 Year: 2022 Page: 580-595
Author(s): Jonathan P. Hill,Paul A. Karr,Roxanne A. Zuñiga Uy,Navaneetha K. Subbaiyan
Experimental and Theoretical Approach to Novel Polyfunctionalized Isoxazole
Journal: Current Organic Chemistry
Volume: 25 Issue: 7 Year: 2021 Page: 849-856
Author(s): Amal Al-Azmi,Mona A. Shalaby