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Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…
The optical conductivity of the one-band Hubbard model is calculated using the 'Dynamical Cluster Approximation' implementation of dynamical mean field theory for parameters appropriate to high temperature copper-oxide superconductors. The…
Finding reduced models of spatially-distributed chemical reaction networks requires an estimation of which effective dynamics are relevant. We propose a machine learning approach to this coarse graining problem, where a maximum entropy…
We have studied the electronic and optical properties of three low-symmetry graphene quantum dots (GQDs), with the point-group symmetries $C_{2v}$, and $C_{2h}$. For the calculations of linear optical absorption spectra, we employed both…
We develop a physics-informed learning framework for energy-shaping control of port-Hamiltonian (pH) systems from trajectory data. The proposed approach co-learns a pH system model and an optimal energy-balancing passivity-based controller…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…
Light transport in strongly scattering porous photocatalytic materials governs the spatial distribution of absorbed photons and therefore the generation of charge carriers driving photocatalytic reactions. Yet translating measured optical…
We present a lattice Boltzmann solution of the equations of motion describing the spreading of droplets on topologically patterned substrates. We apply it to model superhydrophobic behaviour on surfaces covered by an array of micron-scale…
When a chromophore interacts with titrable molecular sites, the modeling of its photophysical properties requires to take into account all their possible protonation states. We have developed a multi-scale protocol, based on constant-pH…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
We present a method of creation of photonic structures whose optical spectrum of the reflection coefficient has an arbitrary shape and has predetermined features. We develop an algorithm for the construction of a photonic crystal structure,…
We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and…
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
We derive quantum trajectories (also known as stochastic master equations) that describe an arbitrary quantum system probed by a propagating wave packet of light prepared in a continuous-mode Fock state. We consider three detection schemes…
Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary…
Recent years have seen significant developments in the study of strong light-matter coupling including the control of chemical reactions by altering the vibrational normal modes of molecules. In the vibrational strong coupling regime the…
The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…