Search Result "TDDFT"

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

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

Research Article

Evaluation of Different Synthetic Routes to (2R,3R)-3-Hydroxymethyl-2-(4-hydroxy- 3-methoxyphenyl)-1,4-Benzodioxane-6-Carbaldehyde

Journal: Current Organic Chemistry
Volume: 23 Issue: 0 Year: 2019 Page: 1-9
Author(s): Renáta Kertiné Ferenczi,Tünde-Zita Illyés,Sándor Balázs Király,Gyula Hoffka,László Szilágyi,Attila Mándi,Sándor Antus,Tibor Kurtán

Nuclear Reactions and Superfluid Time Dependent Density Functional Theory

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

Applications of DFT on Molecular Systems: How Gaussian Works

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

Stereochemical Assingment of β -lactam Antibiotics and their Analogues by Electronic Circular Dichroism Spectroscopy

Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1022-1036
Author(s): Magdalena Woznica, Patrycja Kowalska, Robert Lysek, Marek Masnyk, Marcin Gorecki, Marcin Kwit, Filipp Furche, Jadwiga Frelek

Research Article

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

Research Article

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

Research Article

General and Simple Method for the Synthesis of 3-nitroformazan Using Arenediazonium Tosylates

Journal: Current Organic Synthesis
Volume: 13 Issue: 4 Year: 2016 Page: 623-628
Author(s): Pavel V. Petunin, Rashid R. Valiev, Rodion G. Kalinin, Marina E. Trusova, Viktor V. Zhdankin, Pavel S. Postnikov

Review Article

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

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