相关论文: Excited state, non-adiabatic dynamics of large pho…

Inferring transient molecular structural dynamics from diffraction data is an ambiguous task that often requires different approximation methods. In this paper we present an attempt to tackle this problem using machine learning. While most…

Photoresponsive materials feature properties that can be adjusted near- instantaneously, reversibly, and with high spatiotemporal precision, by light. There is considerable interest in maximising the degree of switching, and in measuring…

We present a general concept to accelerate non-relativistic charged particles. Our concept employs an adiabatically-tapered dielectric-lined waveguide which supports accelerating phase velocities for synchronous acceleration. We propose an…

To operate quantum sensors at their quantum limit in real time, it is crucial to identify efficient data inference tools for rapid parameter estimation. In photodetection, the key challenge is the fast interpretation of click-patterns that…

Energy-transfer processes can be viewed as being due to the emission of a virtual photon. It is demonstrated that the emission of virtual photons and thus of energy transfer is stimulated by the sheer presence of photons. We concentrate…

Biological neural networks effortlessly tackle complex computational problems and excel at predicting outcomes from noisy, incomplete data, a task that poses significant challenges to traditional processors. Artificial neural networks…

In recent years, deep learning (DL) techniques have provided state-of-the-art performance on different medical imaging tasks. However, the availability of good quality annotated medical data is very challenging due to involved time…

Flamelet models are widely used in computational fluid dynamics to simulate thermochemical processes in turbulent combustion. These models typically employ memory-expensive lookup tables that are predetermined and represent the combustion…

Recent advances in conditional image generation from diffusion models have shown great potential in achieving impressive image quality while preserving the constraints introduced by the user. In particular, ControlNet enables precise…

An effective implementation of enhanced sampling algorithms for molecular dynamics simulations requires a priori knowledge of the approximate reaction coordinate describing the relevant mechanisms in the system. Here we demonstrate how the…

Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

We report the fabrication and electron transport properties of nanoparticles self-assembled networks (NPSAN) of molecular switches (azobenzene derivatives) interconnected by Au nanoparticles, and we demonstrate optically-driven switchable…

Quantitative analysis of cell structures is essential for biomedical and pharmaceutical research. The standard imaging approach relies on fluorescence microscopy, where cell structures of interest are labeled by chemical staining…

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…

We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…

Quantum adiabatic dynamics is the crucial element of adiabatic quantum computing and quantum annealing. Shortcuts to adiabaticity enable acceleration of the computational time by suppressing unwanted non-adiabatic processes with designed…

Nonadiabaticity, i.e., the effect of mixing electronic states by nuclear motion, is a central phenomenon in molecular science. The strongest nonadiabatic effects arise due to the presence of conical intersections of electronic energy…

Diffusion models are emerging as powerful solutions for generating high-fidelity and diverse images, often surpassing GANs under many circumstances. However, their slow inference speed hinders their potential for real-time applications. To…

Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming…