A Theoretical Evaluation of the pKafor Twisted Amides Using Density Functional Theory and Dielectric Continuum Methods

2003 ◽  
Vol 107 (31) ◽  
pp. 6099-6107 ◽  
Author(s):  
Jon Iñaki Mujika ◽  
Jose M. Mercero ◽  
Xabier Lopez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Dielectric Continuum

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

2015 ◽  
Vol 17 (4) ◽  
pp. 2634-2640 ◽  
Author(s):  
Joseph H. Montoya ◽  
Monica Garcia-Mota ◽  
Jens K. Nørskov ◽  
Aleksandra Vojvodic
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Perovskite Oxides ◽  
Photon Absorption ◽  
Absorption Properties ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Solar Water Splitting ◽  
Surface Electrochemistry

Density functional theory results describing the theoretical electrocatalytic properties of perovskite oxides and oxynitrides suggest that the water splitting reaction will require cocatalysts due to high theoretical oxygen evolution and hydrogen evolution overpotentials.

Co-embedded sulfur vacant MoS2 monolayer as a promising catalyst for formaldehyde oxidation: a theoretical evaluation

2021 ◽  
Author(s):  
Thanadol Jitwatanasirikul ◽  
Thanthip Roongcharoen ◽  
Chirawat Chitpakdee ◽  
Siriporn Jungsuttiwong ◽  
Preeyaporn Poldorn ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Formaldehyde Oxidation ◽  
Complete Catalytic Oxidation

In this work, we theoretically evaluated the complete catalytic oxidation of formaldehyde (HCHO) catalyzed by a Cobalt embedded sulfur vacant MoS2 (Co_Sv-MoS2) monolayer. The density functional theory calculations demonstrate that...

scholarly journals Estudo fotofísico do Luminol

2020 ◽  
Author(s):  
Francisco Dheyson de Quadro Carvalho ◽  
Estevão Bombonato Pereira
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Computational Chemistry ◽  
Density Functional ◽  
Base Function ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Solvent Molecules ◽  
Dielectric Continuum ◽  
Comparison With Experimental Data

The 5-Amino-2,3-dihydro-1,4-phthalazinedione known as Luminol is used mainly in hidden blood investigations. Therefore, the objective of this work is to develop a calculations routine using computational chemistry methods that properly describe the structure of luminol and its derivatives. Posteriorly, this routine will be used for the analysis and the proposition of new structures comparing the results with experimental data obtained in appropriate literature. Firstly, the Density Functional Theory (DFT) was used with the functional B3LYP/G, and the base function def2-TZVP in the ORCA program for modeling the structures. Thus, was verified the interference of the presence of solvent molecules close to the luminol molecule, the use of solvent as a dielectric continuum, the combination of both for a description of the solvent effect, and the use of relativistic functions to optimize results. Therefore, having obtained the preliminary results, we did the comparison with experimental data collected by other researchers.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document