相关论文: Implementation of chemistry in the Athena++ code
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
First we present a recently developed 3D chemodynamical code for galaxy evolution from the K**2 collaboration. It follows the evolution of all components of a galaxy such as dark matter, stars, molecular clouds and diffuse interstellar…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems…
We present Phantom, a fast, parallel, modular and low-memory smoothed particle hydrodynamics and magnetohydrodynamics code developed over the last decade for astrophysical applications in three dimensions. The code has been developed with a…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
The simulation of extensive air showers and particle cascades in general is a cornerstone of modern astroparticle physics. For more than two decades, CORSIKA, currently in version 7, has been one of the most widely used tools for this…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
CORSIKA 8 represents a significant update in the simulation of particle showers, building on the well-established foundation of CORSIKA 7. It has been entirely rewritten as a modular and modern C++ framework, addressing the limitations of…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Diamond has recently attracted considerable attention as a promising platform for quantum technologies, photonics and high resolution sensing applications. Here we demonstrate a chemical approach that enables the fabrication of functional…
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has…
Three dimensional models that account for chemistry are useful tools to predict the chemical composition of (exo)planet and brown dwarf atmospheres and interpret observations of future telescopes. Recent Juno observations of the NH3…
We present numerical simulations of galaxy clusters with stochastic heating from active galactic nuclei (AGN) that are able to reproduce the observed entropy and temperature profiles of non-cool-core (NCC) clusters. Our study uses N-body…
Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry.…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Molecules are ubiquitous in space. They are necessary component in the creation of habitable planetary systems and can provide the basic building blocks of life. Solid-state processes are pivotal in the formation of molecules in space and…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…