Related papers: Molecular Dynamics Study of Plasmon-Mediated Chemi…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
Azo-dye-doped liquid crystal elastomers (LCEs) are known to show a strong photomechanical response. We report on experiments that suggest that photothermal heating is the underlying mechanism in surface-constrained geometry. In particular,…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Molecular aggregates on plasmonic nanoparticles have emerged as attractive systems for the studies of cavity quantum electrodynamics. They are highly tunable, scalable, easy to synthesize and offer sub-wavelength confinement, all while…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
The molecular photo cell, i.e., a single molecule donor-acceptor complex, beside being technologically important, is a paradigmatic example of a many-body system operating in strong non-equilibrium. The quantum transport and the…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
The use of nanoplasmonics to control light and heat close to the thermodynamic limit enables exciting opportunities in the field of plasmonic catalysis. The decay of plasmonic excitations creates highly nonequilibrium distributions of hot…
The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…
Plasmonic excitations decay within femtoseconds, leaving non-thermal (often referred to as "hot") charge carriers behind that can be injected into molecular structures to trigger chemical reactions that are otherwise out of reach -- a…
We investigate the ultrafast nonlinear dynamics of light emitted in an active plasmonic waveguide composed of a thin film of gold sandwiched by two silicon layers immersed in externally pumped Al$_2$O$_3$:Er$^{3+}$. We model optical…
Fluid dynamics simulations of melting and crater formation at the surface of a copper cathode exposed to high plasma heat fluxes and pressure gradients are presented. The predicted deformations of the free surface and the temperature…
Photoinduced ultrafast phenomena in materials exhibiting nonequilibrium behavior can lead to the emergence of exotic phases beyond the limits of thermodynamics, presenting opportunities for femtosecond photoexcitation. Despite extensive…
We have performed multicanonical chain-growth simulations of a polymer interacting with an adsorbing surface. The polymer, which is not explicitly anchored at the surface, experiences a hierarchy of phase transitions between conformations…
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of plasmonic catalyst materials has traditionally focused on…
In this work we study the electromagnetic response induced by axions in a magnetized plasma, focusing specifically on characterizing energy transfer and energy losses from the ambient axion field in highly inhomogeneous and strongly varying…