PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

MVP Santos, EC Aguiar, JBP Silva… - Journal of …, 2013 - Wiley Online Library
… that PICVib is general, accurate, fast, and quite simple to use … the PICVib approach to
estimate vibrational frequencies of … , we investigated some relevant vibrational frequencies of a …

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 PICVib approach to the study of selected IR … PICVib procedure to investigate two
vibrational modes of isolated (8,0) × 3 and (11,0) × 3 SWNTs (Fig. 1l and m). These normal modes

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
… that the PICVib approach can provide reliable and accurate … range of systems from simple
polyatomic molecules to large … procedure, a low-demanding feasible computational method

Recent advances in linear and nonlinear Raman spectroscopy. Part XII

LA Nafie - Journal of Raman Spectroscopy, 2018 - Wiley Online Library
… ) as an accurate, fast, and simple procedure to investigate selected vibrational modes at
high … The PICVib method involves calculations of the polarizability tensors at the displaced …

QTAIM-based characteristic group infrared intensities of amino acids and their transference to peptides

AF Silva, LJ Duarte, RE Bruns - The Journal of Physical Chemistry …, 2016 - ACS Publications
… to study characteristic C═O, NH 2 , N–H, and O–H vibrations for … , some of the most
characteristic ones were selected for … is quite accurate for describing electronic changes for normal

A rapid one-step synthesis of silver and copper coordinated chlorine functionalized fullerene nanoparticles with enhanced antibacterial activity

AA Ibrahim, T Khan, K Nowlin, J Averitt… - Nanoscale …, 2024 - pubs.rsc.org
… In this study, a rapid one-step procedure for synthesizing silver-… This method was chosen to
gauge the anti-resistance … The Raman spectra display the inherent vibrational modes of (red …

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
… For this analysis, we designed and performed a systematic study … structure methods to
corroborate or correct these results, as well … Modification of selected structural and spectroscopic …

[图书][B] Integration of Flywheel Energy Storage Systems in Low Voltage Distribution Grids

S Karrari - 2023 - library.oapen.org
… , resulting in faster changes in the grid frequency and concerns … during the investigated
scenarios, reflecting the accuracy of the … For large deviations of frequency above a certain limit, …