PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes and evaluate infrared intensities
MVP dos Santos, YG Proenza, RL Longo - Physical Chemistry …, 2014 - pubs.rsc.org
The generalization of the PICVib approach [MVP dos Santos et al., J. Comput. Chem., 2013,
34, 611] for calculating infrared intensities is shown to be successful and to preserve all …
34, 611] for calculating infrared intensities is shown to be successful and to preserve all …
PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes at high theoretical levels and evaluate Raman intensities
MVP dos Santos, YG Proenza… - Journal of Raman …, 2017 - Wiley Online Library
Raman intensities and depolarization ratios are important properties to assign the
vibrational spectrum and thus to characterize substances and materials. Practical and …
vibrational spectrum and thus to characterize substances and materials. Practical and …
Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2
EC Aguiar, RL Longo, JBP da Silva - Journal of molecular modeling, 2017 - Springer
Density functional theory (B3LYP, B3LYP-D2 and wB97XD functionals) was used in finite
models of zigzag carbon nanotubes (CNT),(n, 0)× k with n= 6–9 and k= 2–4, to …
models of zigzag carbon nanotubes (CNT),(n, 0)× k with n= 6–9 and k= 2–4, to …