相关论文: Quantum Delocalization Enables Water Dissociation …

Belite -- dicalcium silicate Ca$_2$SiO$_4$ -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of $\gamma$-belite, its most stable polymorph, by molecular dynamics simulations. The…

Sum frequency generation vibrational spectra of the water molecules at the NaF and KF aqueous solution surfaces showed significantly different spectral features and different concentration dependence. This result is the first direct…

This paper deals with the condensation of liquid droplets on hydrophobic and hydrophilic surfaces. A stochastic mesoscale model based on the theory of fluctuating hydrodynamics and the thermodynamics of a diffuse interface approach shows…

Bimetallic alloys have drawn extensive attentions in materials science due to their widespread applications in electronics, engineering and catalysis. A very fundamental question of alloy is its surface segregation phenomenon. Many recent…

Urea, a polar molecule with a large dipole moment, not only destabilizes the folded RNA structures, but can also enhance the folding rates of large ribozymes. Unlike the mechanism of urea-induced unfolding of proteins, which is well…

Hydrogen is the most abundant element in the universe. It is also the lightest and as such the most quantum of the elements, in the sense that quantum tunnelling, quantum delocalisation, and zero-point motion can be important. For practical…

The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…

Supercooling of water can be easily studied with a simple apparatus suitable for the student laboratory. We describe such an apparatus and its capabilities. The parameters influencing supercooling include the initial temperature of the…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

Water molecules play an important role in providing unique environments for biological reactions on cell membranes. It is widely believed that water molecules form bridges that connect lipid molecules and stabilize cell membranes. Using…

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…

Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here we follow the formation of the first monolayer of water at…

We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…

The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…

We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quantum dynamics of the nuclei is taken into…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Coalescence is an important hydrodynamic event that frequently takes place in nature as well as in industry. Here we provide an experimental study on short time dynamics of water coalescence, particularly when a water droplet comes in…

The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…

The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based simulations to demonstrate the existence of a quantum phase…

We investigate theoretically the dissociative ionization of a H2+ molecule using two ultrashort laser (pump-probe) pulses. The pump pulse prepares a dissociating nuclear wave packet on an ungerade surface of H2+. Next, an UV (or XUV) probe…