Related papers: Simulation of Pump-Push Molecular Dynamics in the …
The kinetic energy distribution of D$^+$ ions resulting from the interaction of a femtosecond laser pulse with D$_2$ molecules is calculated based on the rescattering model. From analyzing the molecular dynamics, it is shown that the…
Numerical simulations are presented to validate the possible use of cutting-edge attosecond time- resolved photoelectron spectroscopy to observe in real time the creation of an electronic wavepacket and subsequent electronic motion in a…
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…
The route towards manipulation of the optoelectronic properties of matter beyond the current limits of electronics starts from a comprehensive study of the ultrafast dynamics triggered by interaction with light. Among them, a fundamental…
We report here a general theory describing photoelectron transportation dynamics in GaAs semiconductor photocathodes. Gradient doping is incorporated in the model through the inclusion of directional carrier drift. The time-evolution of…
The use of advanced X-ray sources plays a key role in the study of dynamic processes in magnetically ordered materials. The progress in X-ray free electron lasers enables the direct and simultaneous observation of the femtosecond evolution…
We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An…
We use computer simulations to study the kinetics and mechanism of proton passage through a narrow-pore carbon-nanotube membrane separating reservoirs of liquid water. Free energy and rate constant calculations show that protons move across…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…
Atmospheric-pressure microdischarges excited by nanosecond high-voltage pulses are investigated in helium-nitrogen mixtures by first-principles particle-based simulations that include VUV resonance radiation transport via tracing photon…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
The kinetic Monte Carlo method is applied to examine effects of hydrostatic pressure on the benzimidazolium azelate (BenAze) proton conductivity. Following the experimental indications the recently proposed model has been modified to…
Recently, asymmetric plasmonic nanojunctions [Karnetzky et. al., Nature Comm. 2471, 9 (2018)] have shown promise as on-chip electronic devices to convert femtosecond optical pulses to current bursts, with a bandwidth of multi-terahertz…
We simulate the pump-probe experiments of lasing in molecular nitrogen ions with particular interest on the effects of rotational wave-packet dynamics. Our computations demonstrate that the coherent preparation of rotational wave packets in…
This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray Free-Electron Laser. We present results of…
The efficiency of a proton exchange membrane (PEM) fuel cell depends on the mobility of protons in the PEM, which is determined by the hydration and temperature of the membrane. While optical techniques or neutron or x-ray scattering…
High-harmonic spectroscopy (HHS) in liquids promises real-time access to ultrafast electronic dynamics in the native environment of chemical and biological processes. While electron recollision has been established as the dominant mechanism…
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…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
The dynamics of excess protons in the protic ionic liquid ethylammonium formate (EAF) have been investigated from femtosecond to microseconds using visible pump mid-infrared probe spectroscopy. The pH-jump following visible photoexcitation…