Search Result "density functional theory (DFT)"


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
Doi: 10.2174/97898149983691210101

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

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

open access plus

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

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

Quantum Chemistry in Drug Design: Density Function Theory (DFT) and Other Quantum Mechanics (QM)-related Approaches

Ebook: Applied Computer-Aided Drug Design: Models and Methods

Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815179934123010010
Review Article

On the Application of Conceptual Density Functional Theory to Atomic and Molecular Domain

Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 85-93
Author(s): Nazmul Islam

Research Article

Density Functional Theory Study of Interaction between Ibuprofen andAlginic Acid for Targeted Drug Delivery

Journal: Letters in Organic Chemistry
Volume: 21 Issue: 0 Year: 2024 Page: 1-17
Author(s):

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

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
Doi: 10.2174/97898114577911200501

Density Field Theory Approach to Design Multi-Template Imprinted Polymers for Carcinogenic PAHs Sensing

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 9 Year: 2013 Page: 682-694
Author(s): Muntazir S. Khan, Reddithota J. Krupadam

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