相关论文: Halogen Bond Structure and Dynamics from Molecular…

The present understanding of reaction processes involving light unstable nuclei at energies around the Coulomb barrier is reviewed. The effect of coupling to direct reaction channels on elastic scattering and fusion is investigated, with…

A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…

Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…

In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…

Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…

We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…

We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…

In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…

We propose a model for the description of strongly interacting quarks and gluon quasiparticles at $T=(1-3)T_c$, as a classical and nonrelativistic colored Coulomb gas. The sign and strength of the inter-particle interactions are fixed by…

Hybrid organic-inorganic perovskites are exceedingly interesting candidates for new solar energy technologies, for both ground-based and space applications. However, their large-scale production is hampered by the lack of long-term…

We study molecular hydrogen formation in and on solids. We construct a model with surface sites and bulk sites capable of describing (1) the motion and exchange of H and H_2 between surface and bulk, (2) the recombination of H and…

The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…

Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…

Because of consuming energy to drive their motion, systems of active colloids are intrinsically out of equilibrium. In the past decade, a variety of intriguing dynamic patterns have been observed in systems of active colloids, and they…

In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort…

We begin an investigation of inhomogeneous structures in holographic superfluids. As a first example, we study domain wall like defects in the 3+1 dimensional Einstein-Maxwell-Higgs theory, which was developed as a dual model for a…

The manifestation of entanglement within geometric phase is elucidated for spatially-structured bi-photons. Entanglement parameters are shown to influence holonomy in two distinct ways: through statistical superpositions of separable…

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…

We will provide a review of some of the physics which can be addressed by studying fluctuations and correlations in heavy ion collisions. We will discuss Lattice QCD results on fluctuations and correlations and will put them into context…

Halo models provide a simple and computationally inexpensive way to investigate the connection between galaxies and their dark matter haloes. However, these models rely on the assumption that the role of baryons can be easily parametrized…