相关论文: Electronic structure of water from Koopmans-compli…

Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…

Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…

We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…

Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…

We investigate the process by which a water molecule diffuses on the surface of an Al(111) electrode under constant bias voltage by first-principles density functional theory. To understand the diffusion path of the water on the Al(111), we…

In all standard force field-based simulations of organic, bio-molecules, polymers; the torsion angle based Hamiltonian has been an indispensable term to set up molecular simulation. Torsion often termed as a dihedral angle, the coordinate…

Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters…

Using density functional theory (DFT) calculations and state-of-the-art many-body perturbation theory, we investigate the electronic and optical properties of the inverse spinel CoFe$_{2}$O$_{4}$, a common anode material for photocatalytic…

Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

In a fluid antenna system (FAS), a single reconfigurable antenna is able to activate one of $N$ correlated ports to exploit spatial diversity. However, outage analysis is challenging because exact evaluation requires an $N$-dimensional…

A computational study of liquid water when the system is coupled with a (model) Fabry-Perot cavity is reported. At this end, the Cavity Born-Oppenheimer Molecular Dynamics approach proposed recently (Li et al., Proc. Nat. Acad. Sci. USA,…

Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…

The coupled motion is investigated for a mechanical system consisting of water and a body freely floating in it. Water occupies either a half-space or a layer of constant depth into which an infinitely long surface-piercing cylinder is…

The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…

Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…

Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…

Modulation photoreflectance spectroscopy and Raman spectroscopy have been applied to study the electronic- and band-structure evolution in (Ga,Mn)As epitaxial layers with increasing Mn doping in the range of low Mn content, up to 1.2%.…