相关论文: Phosphate Vibrations Probe Electric Fields in Hydr…

We use large-scale molecular dynamics to study dynamics at the three-phase contact line in electrowetting of water and electrolytes on no-slip substrates. Under the applied electrostatic potential the line friction at the contact line is…

Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…

We investigate ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules, and analyzed in the perspective of the renown…

Vibrational overtones in deeply bound molecules are sensitive probes for variation of the proton-to-electron mass ratio $\mu$. In nonpolar molecules, these overtones may be driven as two-photon transitions. Here, we present procedures for…

Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…

Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…

The relaxation dynamics and the vibrational spectra of amorphous solids, such as metal alloys, have been intensely investigated as well separated topics in the past. The aim of this review is to summarize recent results in both these areas…

In time-resolved pump-probe vibrational spectroscopy the internal stretch mode of polar molecules is utilized as a key observable to characterize the ultrafast dynamics of adsorbates on surfaces. The adsorbates non-adiabatic intermode…

Vibrational density of states of a classical two-dimensional electron system obtained with a molecular-dynamics simulation is shown to have a peak in both solid and liquid phases. From an exact diagonalisation of the dynamical matrix, the…

A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…

Coherent light pulses of few to hundreds of femtoseconds (fs) duration have prolifically served the field of ultrafast phenomena. While fs pulses address mainly dynamics of nuclear motion in molecules or lattices in the gas, liquid or…

Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…

Living cells and tissues can generate complex patterns of electric fields and fluid flows which can play important role in physiology. Both, fields and flows are rooted in ion transport across biological interfaces: cell membranes and…

The electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoretical investigation of dimethyl phosphate (DMP-) in aqueous…

We report the statistics of electric field fluctuations produced by SPC/E water inside a Kihara solute given as a hard-sphere core with a Lennard-Jones layer at its surface. The statistics of electric field fluctuations, obtained from…

We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…

We combine femtosecond electron diffuse scattering experiments and first-principles calculations of the coupled electron-phonon dynamics to provide a detailed momentum-resolved picture of the ultrafast lattice thermalization in a thin film…

First we present and theoretically analyze the phenomenological physical picture behind Vibration-Induced Conductivity Fluctuations. We identify the relevant tensors characterizing the electromechanical response against the vibrations for…

Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…

Irradiation of biological matter triggers a cascade of secondary particles that interact with their surroundings, resulting in damage. Low-energy electrons are one of the main secondary species and electron-phonon interaction plays a…