Related papers: Molecular Dynamics Study of Plasmon-Mediated Chemi…
We use molecular dynamics simulations to unravel the physics underpinning the light-induced density changes caused by the dynamic trans-cis-trans isomerization cycles of azo-mesogens embedded in a liquid crystal polymer network, an…
Relaxation dynamics, as a key to understand glass formation and glassy properties, remains an elusive and challenging issue in condensed matter physics. In this work, in situ high-pressure synchrotron high-energy x-ray photon correlation…
Localized plasmons formed in ultrathin metallic nanogaps can lead to robust absorption of incident light. Plasmonic metasurfaces based on this effect can efficiently generate energetic charge carriers, also known as hot electrons, owing to…
Transient absorption in plasmonic materials has recently attracted attention of the chemistry and optics communities as a technique to understand dynamic processes and hot carriers generation on ultrafast timescales. In this context, hybrid…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes can in principle be simulated with various nonadiabatic…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
Hot carrier dynamics in a dispersionless plasmonic structures over a broad wavelength are studied by pump-probe measurements with 45 fs time resolution. The role of direct excited as well as plasmon generated hot carriers on low energy…
High-brightness electron sources are a key ingredient to the development of compact accelerator-based light sources. The electron sources are commonly based on (linear) photoemission process where a laser pulse with proper wavelength…
Photoactive liquid crystal elastomers are polymer networks of liquid crystal mesogens embedded with chromophores like azobenzene. They undergo large deformation when illuminated by light of a certain wavelength through photochemical…
In a low-temperature study with a scanning tunneling microscope (STM), the irreducible lateral motion of a CO molecule adsorbed on a Si(001) surface showed a hyperlinear dependence on the tunneling current. This dependence implies that the…
The rate of melting of a solid and the rate of deformation of the resulting melt due to capillary forces are comparable in additive manufacturing applications. This dynamic structural change of a melting solid is extremely challenging to…
Over the last decades, theoretical photochemistry has produced multiple techniques to simulate the nonadiabatic dynamics of molecules. Surprisingly, much less effort has been devoted to adequately describing the first step of a…
We investigate, by molecular dynamics simulation, the generic features associated with the dynamic compaction of metallic nano-foams at very high strain rates. A universal feature of the dynamic compaction process is revealed as composed of…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…
High density polyethylene surfaces were exposed to the atmospheric post-discharge of a radiofrequency plasma torch supplied in helium and oxygen. Dynamic water contact angle measurements were performed to evaluate changes in surface…