相关论文: Effect of quantum nuclear motion on hydrogen bondi…
There is growing evidence that high-energy scattering processes involving nuclei can offer unique insights into the many-body correlations present in nuclear ground states, in particular those of deformed nuclei. These processes involve,…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
Dynamic Hubbard models have been proposed as extensions of the conventional Hubbard model to describe the orbital relaxation that occurs upon double occupancy of an atomic orbital. These models give rise to pairing of holes and…
Color centers exhibiting deep-level states within the wide bandgap h-BN monolayer possess substantial potential for quantum applications. Uncovering precise geometric characteristics at the atomic scale is crucial for understanding defect…
The interaction between vortex beam (VB) and molecule has drawn much attention in recent years, but the lack of theoretical method somehow limits its further analysis, especially when the molecular rotational degree of freedom is involved…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
In this work, we investigate the existence of transition state resonances on atom-diatom reactive collisions from a time-dependent perspective, stressing the role of quantum trajectories as a tool to analyze this phenomenon. As it is shown,…
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…
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…
We study the corrections induced by the theory of non-commutativity, in both space-space and space-time versions, on the spectrum of hydrogen-like atoms. For this, we use the relativistic theory of two-particle systems to take into account…
We make a comparison between the energy levels of the hydrogen atom, calculated by using standard methods, and that by using a modified Coulomb potential due to the interaction between the magnetic moments of the proton and electron. In…
We study the one-dimensional two-orbital Hubbard model with general local interactions including a pair-hopping term. The model might be realized in one-dimensional transition-metal nanowires. Phase diagrams at T=0 are obtained by numerical…
We discuss the possibility of a Kondo like effect associated with H in metals resulting from the strong dependence of the H1s orbital radius on the occupation number. We demonstrate that such a strong breathing property of the orbital…
Various phenomena related to geometric phases in quantum mechanics are reviewed and explained by analyzing some examples.The concepts of 'parallelism' ,'connections' and 'curvatures' are applied to Aharonov-Bohm (AB) effect, to U(1)phase…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
One of the most important topics in molecular biology is the genetic stability of DNA. One threat to this stability is proton transfer along the hydrogen bonds of DNA that could lead to tautomerisation, hence creating point mutations. We…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
Quantum effects, such as entanglement, Einstein-Podolsky-Rosen steering, and Bell correlations, can enhance metrological sensitivity beyond the standard quantum limit. These correlations are typically generated through interactions between…
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…