相关论文: Nuclear Quantum Effects on Proton Diffusivity in P…
It was shown that in the canonical ensemble the simple exactly soluble statistical model of nuclei decay into nucleons, which is a limiting case of the statistical multifragmentation model, predicts the nuclear first order phase transition…
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…
We discuss mesoscopic effects in quantum dots, nanoparticles and nuclei. In quantum dots, we focus on the statistical regime of dots whose single-electron dynamics are chaotic. Random matrix theory methods, developed to explain the…
The very early stage of the coalescence of two nuclei is studied and used to estimate the nuclear viscosity. The time evolution of the neck region has been simulated by the unified Langevin equation method, which is used in the analysis of…
A comprehensive comparison of quantum evolution between the quantum and classical mechanically motion of nuclei in a finite-dimensional quantum chemistry model is presented. A modified version of Tavis-Cummings-Hubbard model with two…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The modifications of $D_s$-meson spectra in ultrarelativistic heavy-ion collisions are identified as a quantitative probe of key properties of the hot nuclear medium. This is enabled by the unique valence-quark content of the…
Motivated by a recent proposal by O. P. Sushkov and co-workers to search for a P,T-violating Schiff moment of the $^{207}$Pb nucleus in a ferroelectric solid, we have carried out a high-field nuclear magnetic resonance study of the…
Understanding the dynamics of molecules adsorbed to surfaces or confined to small volumes is a matter of increasing scientific and technological importance. Here, we demonstrate a pulse protocol using individual paramagnetic nitrogen…
We study the effects of the degeneracy of the $e_g$ orbitals as well as the double exchange interaction with $t_{2g}$ spins in perovskite transition-metal oxides. In addition to the spin field ${\vec S}_i$, the isospin field ${\vec T}_i$ is…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact…
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap…
Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of different approximations to the equilibrium nuclear…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
We analyze all available RXTE data on a sample of 13 low mass X-ray binaries with known neutron star spin that are not persistent pulsars. We carefully measure the correlations between the centroid frequencies of the quasi-periodic…