Density functional theory was performed for thermodynamic predictions on natural gas,
whose B3LYP/6–311++ G (d, p), B3LYP/6–31+ G (d), CBS-QB3, G3, and G4 methods were …

We present an analysis on molecular dynamics between H2 molecule interacting with one
carbon nanotube section at low initial-temperature of simulation, corresponding to 10− 3 K …

Chalcones are important intermediates for the synthesis of biologically active compounds
such as flavonoid and isoflavonoid and their derivatives. In one recent work quantum …

Nesta pesquisa realizamos a dinâmica molecular das moléculas de Fipronil e glifosato
interagindo individualmente com uma secção de nanotubo de carbono, a fim de verificar o …

We simulated a system like a Polyamidoamine (PAMAM) deposited on open carbon
nanotube. We used five first generation PAMAM. The initial position of PAMAM is out of CN …

In this work we used Molecular Dynamics to simulate the behavior of nanowire matrices for
four different chemical elements (Si, Pt, Au and Ni). The calculations were performed using …