Self-assembled monolayers (SAMs) have recently garnered much interest due to their unique electrical and chemical properties. The limited literature detailing SAM thermal properties has suggested that thermal boundary conductance (TBC) at solid-SAM junctions is not only low, but also insensitive to changes in SAM length as the number of methylene groups (-CH2-) along alkanedithiol chains is var...

in this paper, electronic, structural, and spectroscopic properties of mono-, di-, tri-, andtetrafluorothiophenes and their radical cations are studied using the density functional theory andb3lyp method with 6-311++g** basis set. also the effects of the number and position of thesubstituent on the electrochemical properties of the thiophene ring have been studied usingoptimized structures obta...

A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist and can be used to accurately predict the vibrational entropy of substitutionally ordered and disordered structures in Au-Cu, Au-Pd, and Cu-Pd. For each relevant force constant, a length-dependent function is determined and fitted to...

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H(2)O and NH(3). The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibration...

Single 4,7,12,15-tetrakis[2.2]paracyclophane were deposited on NiAl(110) surface at 11 K. Two adsorbed species with large and small conductivities were detected by the scanning tunneling microscope (STM). Their vibrational properties were investigated by inelastic electron tunneling spectroscopy (IETS) with the STM. Five vibrational modes were observed for the species with the larger conductivi...

The influence of the spatial confinement on the electronic and vibrational contributions to longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and CO2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylindrical symmetry, which mimics the key features of various types of trapping environments like, for ...

Analysis of vibrational motions and thermal fluctuational dynamics is a widely used approach for studying structural, dynamic and functional properties of proteins and nucleic acids. Development of a freely accessible web server for computation of vibrational and thermal fluctuational dynamics of biomolecules is thus useful for facilitating the relevant studies. We have developed a computer pro...

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...