Related papers: Molecular Dynamics Study of Plasmon-Mediated Chemi…
Energetic electromagnetic fields produce a variety of elementary excitations in solids that can strongly modify their primary photoemission spectra. Such is the plasmon excitation or pumping mechanism which, although indirect, is very…
Carbon monoxide (CO) and nitrous oxide (N2O) both undergo profound structural and chemical transformations when compressed. While their individual high-P/T phase diagrams have been mapped in considerable detail, comparatively little…
Leveraging thermal losses as a useful consequence of surface plasmons in metal nanostructures has gained traction in recent years. This thermalization of hot electrons also induces a resistance change to an applied bias current, which we…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We implement a rare-event sampling scheme for quantifying the rate of thermally-activated nonadiabatic transitions in the condensed phase. Our QM/MM methodology uses the recently developed INAQS package to interface between an elementary…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
Recently, there has been a growing interest in the usage of mm-scale composites of plasmonic nanoparticles for enhancing the rates of chemical reactions; the effect was shown recently to be predominantly associated with the elevated…
The observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling on molecular dynamics, and several…
The use of ultrafast pump-probe conductivity (PPC) for studies of photoelectron dynamics in nonpolar molecular liquids has been based upon the perturbation of geminate recombination dynamics of trapped electrons by their laser…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
Non-adiabatic chemical reactions involving continuous circularly polarized light (cw CPL) have not attracted as much attention as dynamics in unpolarized/linearly polarized light. However, including circularly (in contrast to linearly)…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
Recent studies of azo-dye doped liquid crystal elastomers show a strong photomechanical response. We report on models that predict experimental results that suggest photothermal heating is the dominant mechanism in a planar constrained…
We have studied the dynamical polarization and collective excitations in an anisotropic two-dimensional system undergoing a quantum phase transition with merging of two Dirac points. Analytical results for the one-loop polarization function…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
To take advantage of the exceptional properties of atomically thin transition metal dichalcogenides (TMDC) for advanced devices and catalysts, integration with metallic surfaces is an efficacious approach for facilitating charge carrier…
Molecular dynamics simulations are often used to study sputtering and thin film growth. Compressive stresses in these thin films are generally assumed to be caused by a combination of forward sputtered (peened) built-in particles and…
Determining how energy flows within and between molecules is crucial for understanding chemical reactions, material properties, and even vital processes such as photosynthesis. While the general principles of energy transfer are well…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…