Polyfluorenes reveal a complex interplay between emissive properties and intraand intermolecular structure. Vibrational frequencies and intensities determined by Raman spectroscopy are strongly influenced by variations in the backbone as well as side chain conformations. Changes in the structural and electronic properties of two side group substituted polyfluorenes (PF): ethyl-hexyl substituted...

In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy density functional theory (DFT) calculations. The molecular geometry zwitterionic (ZWASN) was optimized based on B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in analyzed surfaces electrostatic potential (MEP), quantum atoms molecules (QTAIM), reduced gradient (RD...

The paper presents the results for water confined in a human breast cancerous tissue, a single stranded DNA, a double stranded DNA and in phospholipids (DPPC—D--Phosphatidylcholine, dipalmitoyl). The interfacial water in DNA and lipids is represented by a double band in the region of the OH stretching mode of water corresponding to the symmetric and asymmetric vibrational modes, in contrast to...

Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive computational requirements. Here we tackle the challenge, by showing that a good estimation of force constants and vibrational properties can be quickly achieved from ...