Related papers: Conformationally controlled photochemistry studied…
Hybrid modeling provides an effective solution to cope with multiple time scales dynamics in systems biology. Among the applications of this method, one of the most important is the cell cycle regulation. The machinery of the cell cycle,…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Rapid developments in the emerging field of stretchable and conformable photonics necessitate analytical expressions for boundary conditions at metasurfaces of arbitrary geometries. Here, we introduce the concept of conformal boundary…
This paper presents a new conformal method for generating simultaneous forecasting bands guaranteed to cover the entire path of a new random trajectory with sufficiently high probability. Prompted by the need for dependable uncertainty…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
We study the convergence of Hermitian Dynamic Mode Decomposition (DMD) to the spectral properties of self-adjoint Koopman operators. Hermitian DMD is a data-driven method that approximates the Koopman operator associated with an unknown…
Conformal field theories have been long known to describe the fascinating universal physics of scale invariant critical points. They describe continuous phase transitions in fluids, magnets, and numerous other materials, while at the same…
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the relativistic quantum electrodynamics (QED) introducing the…
Theoretical and interpretative study on the subject of photodetachment of H$^{-}$ near a partial reflecting surface is presented, and the absorption effect of the surface is investigated on the total and differential cross sections using a…
In nature, excitable reaction-diffusion systems found in diverse settings (e.g. chemical reactions, metal rust, yeast, amoeba, heart, brain) generate geometrically similar macroscopic waves(1,2). For the heart and brain, the spatiotemporal…
Computing dynamical response functions in interacting lattice models is a long standing challenge in condensed matter physics. In view of recent results, the dc resistivity $\rho_\mathrm{dc}$ in the weak coupling regime of the Hubbard model…
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian…
Transformation optics (TO) is a new tool for controlling electromagnetic fields. In the context of metamaterial technology, it provides a direct link between a desired electromagnetic (EM) phenomenon and the material response required for…
We provide an attention-level control method for the task of coupled image generation, where "coupled" means that multiple simultaneously generated images are expected to have the same or very similar backgrounds. While backgrounds coupled,…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
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…
There is current interest in developing photoactive materials that deform on illumination and can thus be used for photomechanical actuation. This is attractive since it can be affected at a distance, different frequencies can be used to…
Progress in electron-beam spectroscopies has recently enabled the study of optical excitations with combined space, energy and time resolution in the nanometer, millielectronvolt and femtosecond domain, thus providing unique access into…
We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with spin-orbit…