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Estudo de sistemas em escala nanoscópica utilizando aproximação DFTB
(Universidade Estadual Paulista (Unesp), 2022-02-08)
In this work we investigated the physical properties of macromolecules built in common fullerene architecture, C20 and C60. The building blocks used for the geometric structuring of the porous fullerenes were the repeater ...
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
(American Institute of Physics, 2020-03)
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density ...
Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots
(American Institute of Physics, 2018-04)
Nowadays, the search for efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the ...
Water-driven stabilization of diphenylalanine nanotube structures
(2016-08-01)
L,L-diphenylalanine has been employed in the formation of self-assembled peptide nanotubes with great potential for the development of biosensors, molecular carriers, and optoelectronic devices. They are usually formed in ...
Quantum size effect and visible light activity of anatase nanosheet quantum dots
(Journal of Photochemistry and Photobiology a Chemistry, 2020)
Insights into the visible light photocatalytic activity of S-doped hydrated TiO2
(International Journal of Hydrogen Energy, 2020)
Molecular simulation of nanosized tubular clay minerals
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE QUÍMICAUFMGElsevier, 2016)
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron-Nuclear Dynamics and Pump-Probe Spectroscopy Simulations
(American Chemical Society, 2020-07)
The increasing need to simulate the dynamics of photoexcited molecular systems and nanosystems in the subpicosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational ...