Related papers: The hydrogen molecule in a vice
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
We analyze theoretically the interplay between the torsional and the rotational motion of an aligned biphenyl-like molecule. To do so, we consider a transition between two electronic states with different internal torsional potentials,…
Liquid-liquid phase separation has emerged as a fundamental mechanism underlying intracellular organization, with evidence for it being reported in numerous different systems. However, there is a growing concern regarding the lack of…
A vortex molecule is a topological excitation in two coherently coupled superfluids consisting of a vortex in each superfluid connected by a domain wall of the relative phase, also known as a Josephson vortex. We investigate the dynamics of…
We study the formation of molecular states in a two-electron quantum dot as a function of the barrier potential dividing the dot. The increasing barrier potential drives the two electron system from an artificial helium atom to an…
Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary-process data encompassing radiative transitions, electron-impact transitions, predissociations, and…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
The phenomenon of Euclidean resonance (a strong enhancement of quantum tunneling through a nonstationary potential barrier) is applied to disintegration of atoms and molecules through tunnel barriers formed by applied constant and…
In high-quality conductors, the hydrodynamic regime of electron transport has been recently realized. In this work we theoretically investigate magnetotransport of a viscous electron fluid in samples with electron-impermeable obstacles. We…
Point contact spectroscopy on a H2O molecule bridging Pt electrodes reveals a clear crossover between enhancement and reduction of the conductance due to electron-vibration interaction. As single channel models predict such a crossover at…
Quantum coherence is highly involved in photochemical functioning of complex molecular systems. Co-existence and intermixing of electronic and/or vibrational coherences, while never unambiguously identified experimentally, has been proposed…
We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
Scattering of electrons by localized spins is the ultimate process enabling electrical detection and control of the magnetic state of a spin-doped material. At the molecular scale, this scattering is mediated by the electronic orbitals…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion…
Open-shell non-rigid molecular systems exhibiting an internal rotation are likely candidates for a coupling between the spin angular momentum of the unpaired electron and the torsional motion. This electron spin-torsion coupling lacked both…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
The calculation of the hindered roton-phonon energy levels of a hydrogen molecule in a confining potential with different symmetries is systematized for the case when the rotational angular momentum $J$ is a good quantum number. One goal of…