相关论文: Molecular Fingerprints of Ice Surfaces in Sum Freq…
Simulating Markovian open quantum systems in the semiclassical regime poses a grand challenge for computational physics, as the highly oscillatory nature of the dynamics imposes prohibitive resolution requirements on traditional grid-based…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
We present a new simulation suite for the star-forming interstellar medium (ISM) in galactic disks using the TIGRESS-NCR framework. Distinctive aspects of our simulation suite are: (1) sophisticated and comprehensive numerical treatments of…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
The FIR/submm window is one of the least-studied regions of the electromagnetic spectrum, yet this wavelength range is absolutely crucial for understanding the physical processes and properties of the ISM in galaxies. The advent of the…
Seismocardiographic (SCG) signals are chest surface vibrations induced by cardiac activity. These signals may offer a method for diagnosing and monitoring heart function. Successful classification of SCG signals in health and disease…
As the (JWST) pursues its observing journey, several thousands of icy-grain spectra are expected to be measured and analysed. The inventory of ices in particular, via the observations of background sources, is accessible for hundreds of…
Determining the atomic configuration of an interface is one of the most important issues in materials science research. Although theoretical simulations are effective tools, an exhaustive search is computationally prohibitive due to the…
Stars form in cold molecular clouds. However, molecular gas is difficult to observe because the most abundant molecule (H2) lacks a permanent dipole moment. Rotational transitions of CO are often used as a tracer of H2, but CO is much less…
Molecular beam experiments that use low-temperature bolometers as (energy-) detectors are well suited to the study of physisorption and recombination of hydrogen on low-temperature surfaces. Experiments where this technique is combined with…
Low-energy electron microscopy (LEEM) taken as intensity-voltage (I-V) curves provides hyperspectral images of surfaces, which can be used to identify the surface type, but are difficult to analyze. Here, we demonstrate the use of an…
Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…
As a first step to a more complete understanding of the local physical processes which determine star formation rates (SFRs) in the interstellar medium (ISM), we have performed controlled numerical experiments consisting of hydrodynamical…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
(ABRIDGED) We use hydrodynamical simulations of disk galaxies to study relations between star formation and properties of the molecular interstellar medium (ISM). We implement a model for the ISM that includes low-temperature (T<10^4K)…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
Trees of fragmenting granules (TFG) and associated flows are suspected to playa major role in the formation of the network in the quiet Sun. We investigate the counterparts, in terms of dynamics, of surface structures detectable by high…
Superresolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer scale. The ability to monitor microgels response to temperature…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…