Related papers: Correlation of Vibrational Excitations and Electro…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths of a large collection of thiolated molecules. The `Gold'…
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the…
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…
High energy electron beams can now be routinely focused to 1-2 {\AA} and offer the ability to obtain vibrational information from materials using monochromated electron energy-loss spectroscopy (EELS) in a scanning transmission electron…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
Helical structures like alpha helices, DNA, and microtubules have profound importance in biology. It has been suggested that these periodic arrangements of constituent units could support collective excitations similarly to crystalline…
Density functional theory (DFT) simulations corrected by the intramolecular Coulomb repulsion U, are performed to evaluate the vibrational inelastic electron tunneling spectroscopy (IETS) of O_2 molecules on Ag(110). Semilocal DFT…
The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…
We consider a particle that is subject to a constant force and scatters inelastically on a vibrating periodically corrugated floor. At small friction and small radius of the circular scatterers the dynamics is dominated by resonances…
Scanning tunneling spectroscopy (STS) allows to image single molecules decoupled from the supporting substrate. The obtained images are routinely interpreted as the square moduli of molecular orbitals, dressed by the mean-field…
Understanding and controlling the flow of heat is a major challenge in nanoelectronics. When a junction is driven out of equilibrium by light or the flow of electric charge, the vibrational and electronic degrees of freedom are, in general,…
Vibrational spectroscopy is a ubiquitous technology that derives the species, constituents, and morphology of an object from its natural vibrations. However, the vibrational spectra of mesoscopic particles - including most biological cells…
The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and…
Molecular vibrations and their dynamics are of outstanding importance for electronic and thermal transport in nanoscale devices as well as for molecular catalysis. The vibrational dynamics of <100 molecules are studied through three-colour…
We present a detailed study of the conduction properties of a molecular wire where hopping processes between electronic sites are coupled to a vibrational mode of the molecule. The latter is sandwiched between two electronic leads at finite…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty…