Related papers: Significance of nuclear quantum effects in hydroge…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
Quantum transport of charge or energy in networks with discrete sites is central to diverse quantum technologies, from molecular electronics to light harvesting and quantum opto-mechanical metamaterials. A one dimensional network can be…
Using remarkably simple experimental techniques it is possible to gently break a metallic contact and thus form conducting nanowires. During the last stages of the pulling a neck-shaped wire connects the two electrodes, the diameter of…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…
Quantum point contacts are fundamental building blocks for mesoscopic transport experiments and play an important role in recent interference- and fractional quantum Hall experiments. However, it is not clear how electron-electron…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Here, we study the effects of stochastic nuclear motions on the electron transport in doped polymer fibers assuming the conducting state of the material. We treat conducting polymers as granular metals and apply the quantum theory of…
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-integral molecular dynamics with the MB-pol intermolecular…
Electronic transport in diatomic molecules (two-level systems) connected to metallic contacts is analyzed in the presence of competing electron-electron and electron-phonon interactions. We show that phonon emission and absorption processes…
We present the results of the modeling of proton translocation in finite H-bonded chains in the framework of two-stage proton transport model. We explore the influence of reorientation motion of protons, as well as the effect of electric…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…
The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable…
The motion of quantum particles homogeneously constrained to a curved surface is affected by a curvature induced geometric potential. Here, we consider the case of inhomogeneous confinement and derive the effective Hamiltonian by extending…
We investigate the effect of electronic correlations on the transmission phase of quantum coherent scatterers, considering quantum dots in the Coulomb blockade regime connected to two single-channel leads. We focus on transmission zeros and…
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration…
Ion channels are protein structures that facilitate the selective passage of ions across the membrane cells of living organisms. They are known for their high conductance and high selectivity. The precise mechanism between these two…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
We explore the correlated dynamics of an electron-hole and a proton after ionization of a protonated water cluster by extreme ultra-violet (XUV) light. An ultrafast decay mechanism is found in which the proton--hole dynamics after the…