Related papers: Correlation of Vibrational Excitations and Electro…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
We study theoretically the spin dynamics of the ferric wheel, an antiferromagnetic molecular ring. For a single nuclear or impurity spin coupled to one of the electron spins of the ring, we calculate nuclear and electronic spin correlation…
We conducted experiments on the role of molecular hydrogen physisorbed between two metallic surfaces. Such hydrogen leads to strong signatures in inelastic electron tunneling spectroscopy exceeding the amplitude of typical inelastic…
Because of the inevitably disordered background, structural defects are not well-defined concepts in amorphous solids. In order to overcome this difficulty, it has been recently proposed that topological defects can be still identified in…
We provide analytical results for the perturbative correction to the current-voltage relation through a vibrating molecule for weak electron-phonon coupling. The nonlinear conductance exhibits a step-like feature at $eV=\hbar \omega_0$,…
The manipulation of single magnetic molecules may enable new strategies for high-density information storage and quantum-state control. However, progress in these areas depends on developing techniques for addressing individual molecules…
We explore quantum correlations, in particular, quantum entanglement, among vibrational phonon modes as well as between electronic and vibrational degrees of freedom in molecular systems, described by Jahn-Teller mechanism. Specifically, to…
The rates of a hindered molecular rotation induced by tunneling electrons are evaluated using scattering theory within the sudden approximation. Our approach explains the excitation of copper phthalocyanine molecules (CuPc) on Cu(111) as…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
Long-lived oscillations in 2D spectra of chlorophylls are at the heart of an ongoing debate. Their physical origin is either a multi-pigment effect, such as excitonic coherence, or primarily stems from localized vibrations. In the present…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
We study a scheme for electrical detection, using electron spin resonance, of coherent vibrations in a molecular single electron level trapped near a conduction channel. Both equilibrium spin-currents and non-equilibrium spin- and charge…
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance…
Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
In recent years inelastic spin-flip spectroscopy using a lowtemperature scanning tunneling microscope has been a very successful tool for studying not only individual spins but also complex coupled systems. When these systems interact with…
The spectra (rotational, rotation-vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell ($^1\Sigma$) electronic states follow very regular, simple patterns and their theoretical analysis is usually…
We detail the rich electronic and vibrational structure of triatomic "butterfly" molecules, ultra-long-range Rydberg molecules bound by resonant $p$-wave scattering. We divide these molecules into two sub-classes depending on their parity…