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Light-driven molecular nanomotors hold promise for applications in material science and biomedicine. Significant efforts have focused on improving their efficiency, often targeting single candidate molecules. Here, we present a systematic…
We investigate the dependence of the displacements of a molecular motor embedded inside a glassy material on its folding characteristic time. We observe two different time regimes. For slow foldings (regime I) the diffusion evolves very…
Nanometer-thick quantum-well structures are quantum model systems offering a few discrete unoccupied energy states that can be impulsively filled and that relax back to equilibrium predominantly via spontaneous emission of light. Here we…
We analyze the dynamics of a model of a nanobeam under compression. The model is a two mode truncation of the Euler-Bernoulli beam equation subject to compressive stress. We consider parameter regimes where the first mode is unstable and…
Externally powered magnetic nanomotors are of particular interest due to the potential use for \emph{in vivo} biomedical applications. Here we develop a theory for dynamics and polarization of recently fabricated superparamagnetic chiral…
A light-driven molecular motor system is investigated using a multi-state Brownian ratchet model described by a single effective coordinate with multiple electronic states in a dissipative environment. The rotational motion of the motor…
We combine experimental and theoretical approaches to explore excited rotational states of molecules embedded in helium nanodroplets using CS$_2$ and I$_2$ as examples. Laser-induced nonadiabatic molecular alignment is employed to measure…
TMDs are a new family of 2D materials with features that make them appealing for potential applications in nanomaterials science and engineering. Although, the edges of the 2D TMDs show excellent electrocatalytic performance, their basal…
Magnetic particle hyperthermia, in which colloidal nanostructures are exposed to an alternating magnetic field, is a promising approach to cancer therapy. Unfortunately, the clinical efficacy of hyperthermia has not yet been optimized.…
In this work we study the assisted translocation of a polymer across a membrane nanopore, inside which a molecular motor exerts a force fuelled by the hydrolysis of ATP molecules. In our model the motor switches to its active state for a…
We model the coherent energy transfer of an electronic excitation within covalently linked aromatic homodimers from first-principles, to answer whether the usual models of the bath calculated via detailed electronic structure calculations…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
Rotational motion of charges in plasmonic nanostructures plays an important role in transferring angular momentum between light and matter on the nanometer scale. Although sophisticated control of rotational charge motion has been achieved…
We study laser-driven isomerization reactions through an excited electronic state using the recently developed Geometrical Optimization procedure [J. Phys. Chem. Lett. 6, 1724 (2015)]. The goal is to analyze whether an initial wave packet…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
Exploring the limits of the microscopic reversibility principle, we investigated the interplay between thermal and electron tunneling excitations for the unidirectional rotation of a molecule-rotor on the Au(111) surface. We identified a…
Localized heating of a gas by intense laser pulses leads to interesting acoustic, hydrodynamic and optical effects with numerous applications in science and technology, including controlled wave guiding and remote atmosphere sensing.…