Related papers: Extracting vibrational anharmonicities from short …
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
The nonequilibrium dynamics of molecular devices is studied in the framework of a generic model for single-molecule transistors: a resonant level coupled by displacement to a single vibrational mode. In the limit of a broad level and in the…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
Cavity optomechanics aims to establish optical control over vibrations of mechanical systems, to heat, cool or to drive them toward coherent, or nonclassical states. This field was recently extended to include molecular optomechanics, which…
The paper introduces a simple quantum model to calculate in a general way allowed frequencies and energy levels of the anharmonic oscillator. The theoretical basis of the approach has been introduced in two early papers aimed to infer the…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Bosonic quantum devices, which utilize harmonic oscillator modes to encode information, are emerging as a promising alternative to conventional qubit-based quantum devices, especially for the simulation of vibrational dynamics and…
During the long course of evolution, nature has learnt how to exploit quantum effects. In fact, recent experiments reveal the existence of quantum processes whose coherence extends over unexpectedly long time and space ranges. In…
The paper investigates asymmetries effects over a nonlinear vibration energy harvester dynamics. The asymmetric system performance is compared with symmetric ones. Different asymmetry levels on restoring force and gravity action are…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
Phase space dynamics in classical mechanics is described by transport along trajectories. Anharmonic quantum mechanical systems do not allow for a trajectory-based description of their phase space dynamics. This invalidates some approaches…
Mechanical single molecule experiments probe the energy profile of biomolecules. We show that in the case of a profile with two minima (like folded/unfolded) periodic driving leads to a stochastic resonance-like phenomenon. We demonstrate…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…