Search Result "Density Functional Theory"


The Essence of Density Functional Theory

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra

Nuclear Reactions and Superfluid Time Dependent Density Functional Theory

Ebook: Nitrogen Removal Processes for Wastewater Treatment
Volume: 2 Year: 2019
Author(s): Piotr Magierski

A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems

Journal: Current Computer-Aided Drug Design
Volume: 3 Issue: 4 Year: 2007 Page: 290-296
Author(s): Shenna M. LaPointe, Donald F. Weaver

Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry

Ebook: Perhalopyridines: Synthesis and Synthetic Utility
Volume: 5 Year: 2020
Author(s): Luis R. Domingo,Nivedita Acharjee

open access plus

Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn, Klaus B. Moller, Stephan P. A. Sauer

The Effect of Solvent on Tautomerization of 4-bromo Substituted 1HPyrazoles: Density Functional Theory Study

Journal: Letters in Organic Chemistry
Volume: 12 Issue: 5 Year: 2015 Page: 344-351
Author(s): Mohsen Sargolzaei, Mahdi Afshar

Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes

Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas

Research Article

Density Functional Theory Study of Antioxidant Adsorption onto Singlewall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 22 Issue: 7 Year: 2019 Page: 470-482
Author(s): Samereh Ghazanfary,Fatemeh Oroojalian,Rezvan Yazdian-Robati,Mehdi Dadmehr,Amirhossein Sahebkar

Research Article

Insight Mechanism of the Selective Lanosterol Synthase Inhibitor: Molecular Modeling, Docking and Density Functional Theory Approaches

Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 4 Year: 2017 Page: 275-293
Author(s): Subramanian Karunagaran, Rengarajan Kavitha, Muthu Vadivelu, Keun Woo Lee, Chandrasekaran Meganathan

Letter Article open access plus

Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory

Journal: Current Nanoscience
Volume: 16 Issue: 5 Year: 2020 Page: 846-850
Author(s): Dazhi Chen,Zhongqing Cao,Yong J. Yuan

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