相关论文: Implementation of chemistry in the Athena++ code
Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
The increasing number of observations towards different environments in the Milky Way, as well as theoretical and experimental works, are improving our knowledge of the astrochemical processes in the interstellar medium (ISM). In this…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
We present examples of validating components of an astrophysical simulation code. Problems of stellar astrophysics are multi-dimensional and involve physics acting on large ranges of length and time scales that are impossible to include in…
We review recent developments in the field of chemodynamical simulations of elliptical galaxies, highlighting (in an admittedly biased fashion) the work conducted with our cosmological N-body/SPH code GCD+. We have demonstrated previously…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
The computation of complex neutral/ionised chemical equilibrium compositions is invaluable to obtain scientific insights of, for example, the atmospheres of extrasolar planets and cool stars. We present FastChem 2, a new version of the…
Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been…
A mathematical model for chemical reactions in electrolytes is developed using an Energy variational method consistent with classical thermodynamics. Electrostatics and chemical reactions are included in properly defined energetic and…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…