… the PICVib approach to the study of selected IR … PICVibprocedure to investigate two vibrationalmodes of isolated (8,0) × 3 and (11,0) × 3 SWNTs (Fig. 1l and m). These normalmodes …
… 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 …
LA Nafie - Journal of Raman Spectroscopy, 2018 - Wiley Online Library
… ) as an accurate, fast, and simpleprocedure to investigateselectedvibrationalmodes at high … The PICVibmethod involves calculations of the polarizability tensors at the displaced …
… 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 …
… 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 vibrationalmodes of (red …
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 …
… , 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, …