Search Result "DFT/TDDFT"
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
DFT Study of Interaction between Teriflunomide and β-cyclodextrin
Journal: Current Molecular Medicine
Volume: 24 Issue: 0 Year: 2024 Page: 1-15
Author(s):
Investigation of Adsorption of Sulfanilamide Drug on Surfaces of the B12N12 and Al12N12 Fullerenes: A DFT Study
Journal: Letters in Organic Chemistry
Volume: 18 Issue: 8 Year: 2021 Page: 640-655
Author(s): Fatemeh Azarakhshi,Siyamak Shahab,Sadegh Kaviani,Masoome Sheikhi
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
Exciton Size and Natural Transition Orbital Investigation in Varied Graphene Forms: High Level Ab-intio Computations
Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 229-232
Author(s): Siddheshwar Chopra
Determination of Absolute Configuration of Natural Products: Theoretical Calculation of Electronic Circular Dichroism as a Tool
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1678-1697
Author(s): Xing-Cong Li, Daneel Ferreira, Yuanqing Ding
Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cell
Journal: Current Organic Synthesis
Volume: 9 Issue: 2 Year: 2012 Page: 215-232
Author(s): Mariachiara Pastore, Edoardo Mosconi, Simona Fantacci, Filippo De Angelis
Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
Journal: Current Medicinal Chemistry
Volume: 25 Issue: 2 Year: 2018 Page: 287-320
Author(s): Stefano Superchi,Patrizia Scafato,Marcin Gorecki,Gennaro Pescitelli
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
Quantum Chemistry Study on the Electronic Structures and Spectroscopic Properties of Dioxoosmium Complex Ions [OsO2(L)4]2± (L=CN, CO and CCH)
Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 71-80
Author(s): Yu H. Zhang,Carlton A. Taft