相关论文: Macrocyclic Hamilton receptor-shuttling dynamics i…
We study the passage of proton (H$^{+}$) through different five membered aromatic ring systems by considering one dimensional motion of the proton along a line perpendicular to the plane of the ring. The potential for the motion of…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
Heterostructures of stacked two-dimensional lattices have shown great promise for engineering novel material properties. As an archetypal example of such a system, the hexagon-shared honeycomb-kagome lattice has been experimentally…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
The attenuation and quenching of H$_2$/O$_2$ detonations transmitted across a column of cylinders were studied experimentally and analytically at sub-atmospheric pressures. Two distinct transmission regimes were observed: successful…
The absorption spectrum of the title compound in the spectral range of the Hydrogen-bonded OH-stretching vibration has been investigated using a five-dimensional gas phase model as well as a QM/MM classical molecular dynamics simulation in…
Shuttling protocols designed by shortcut-to-adiabaticity techniques may suffer from perturbations and imperfect implementations. We study the motional excitation of a single ion shuttled in harmonic traps with time-dependent, "systematic"…
We analyze the classical phase space dynamics of a three degree of freedom Hamiltonian that models multiple bond breaking and forming reactions. The model Hamiltonian, inspired from studies on double proton transfer reactions, allows for…
The magneto-optical longitudinal, transverse Hall and circularly-polarized response of silicene and other materials described by a Kane-Mele Hamiltonian are calculated. Particular attention is paid to the effects of an external electric…
Solid-state magnetic resonance is a unique technique that can reveal the dynamics of complex biological systems with atomic resolution. Longitudinal relaxation is a mechanism that returns longitudinal nuclear magnetization to its thermal…
We study the translational motions of homonuclear diatomic molecules prepared in their ${}^3\Sigma$ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping potential arises due to the…
A hybrid Car-Parrinello QM/MM molecular dynamics simulation has been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. The resulting trajectory is…
We theoretically investigate the magnetic properties and nonequilibrium dynamics of two interacting ultracold polar and paramagnetic molecules in a one-dimensional harmonic trap in external electric and magnetic fields. The molecules…
We experimentally characterize the non-equilibrium, room-temperature magnetization dynamics of a spin chain evolving under an effective double-quantum Hamiltonian. We show that the Liouville space operators corresponding to the…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
Active control of spin-wave dynamics is demonstrated using broadband ferromagnetic resonance in two-dimensional Ni80Fe20 antidot lattices arranged in hexagonal lattice with fixed lattice constant but varying antidot diameter. A strong…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
Two special dynamical transitions of universal character have been recently observed in macromolecules at $T_{D}\sim 180 - 220$ K and $T^{*}\sim 100$ K. Despite their relevance, a complete understanding of the nature of these transitions…
The present high-resolution inelastic neutron scattering experiment on ice XVII, containing molecular hydrogen with different ortho/para ratio, allows to assign the H$_2$ motion spectral bands to rotational and center-of-mass translational…