Related papers: Transferable classical force field for pure and mi…
The long-standing challenge to describing charged particle dynamics in strong classical electromagnetic fields is how to incorporate classical radiation, classical radiation reaction and quantized photon emission into a consistent unified…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
It is unmistakably paradoxical that the weakest point of the photoactive organic-inorganic hybrid perovskite is its instability against light. Why and how perovskites break down under light irradiation and what happens at the atomistic…
Orbit-based methods are widespread in strong-field laser-matter interaction. They provide a framework in which photoelectron momentum distributions can be interpreted as the quantum interference between different semi-classical pathways the…
Organic-inorganic hybrid perovskites are considered to be most promising photovoltaic materials. Highest efficiencies of perovskite solar cells have been achieved by using appropriate cation and anion mixtures. Mixed perovskite solar cells…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
Perovskite solar cells have achieved a substantial breakthrough via advanced interface engineerings. Reports have emphasized that combining the hybrid perovskites with Lewis base and graphene improve the performance; the underlying…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
The observation of reversible de-mixing phenomena in mixed-halide perovskites under illumination is one of the most challenging as well as intriguing aspects of this class of materials. On the one hand, it poses critical constraints to the…
The low ionization energy of an $A$ site molecule is a very important factor, which determines the thermodynamical stability of $A$PbI$_3$ hybrid halide perovskites, while the size of the molecule governs the stable phase at room…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
We present a microscopic model of a charge carrier transfer under an action of a constant electric field in a complex medium. Generalizing previous theoretical approaches, we model the dynamical environment hindering the carrier motion by…
Radio-frequency (rf) fields in the MHz range are used to induce resonant energy transfer between cold Rydberg atoms in spatially separated volumes. After laser preparation of the Rydberg atoms, dipole-dipole coupling excites the 49s atoms…
Asceding interest of the scientific community in layered hybrid halide perovskites (LHHPs) as materials for innovative photovoltaic and optoelectronic applications led to unprecedented expansion of this family of compounds, reaching now…
Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine…