Related papers: Carbox: an end-to-end differentiable astrochemical…
We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh,…
The network of biochemical reactions inside living organisms is characterized by an overwhelming complexity which stems from the sheer number of reactions and from the complicated topology of biochemical cycles. However the high speed of…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
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.…
The detection of various molecular species, including complex organic molecules relevant to biochemical and geochemical processes, in astronomical settings such as the interstellar medium or the outer Solar System has led to the increased…
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…
The addition of individual quanta of rotational excitation to a molecule has been shown to markedly change its reactivity by significantly modifying the intermolecular interactions. So far, it has only been possible to observe these…
The Atacama Large Millimeter/submillimeter Array and the James Webb Space Telescope are transforming our understanding of galaxy formation and evolution in the early Universe. By combining their capabilities, these observatories provide…
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of precision. An appealing and challenging route towards…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
We present QuantumToolbox$.$jl, an open-source Julia package for simulating open quantum systems. Designed with a syntax familiar to users of QuTiP (Quantum Toolbox in Python), it harnesses Julia's high-performance ecosystem to deliver fast…
We review progress in the development of physically realistic three dimensional simulated models of the galaxy.We consider the scales from star forming molecular clouds to the full spiral disc. Models are computed using hydrodynamic (HD) or…
ALMA is revolutionizing the way we study and understand the astrophysics of galaxies, both as a whole and individually. By exploiting its unique sensitivity and resolution to make spatially and spectrally resolved images of the gas and dust…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…
Deep learning algorithms have recently shown to be a successful tool in estimating parameters of statistical models for which simulation is easy, but likelihood computation is challenging. But the success of these approaches depends on…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Thanks to the advent of sensitive and broad bandwidth instrumentation, complex organic molecules (COMs) have been found in a wide variety of interstellar environments, not only in our Galaxy but also in external galaxies up to a redshift of…
Stochasticity is a key characteristic of intracellular processes such as gene regulation and chemical signalling. Therefore, characterising stochastic effects in biochemical systems is essential to understand the complex dynamics of living…
Interstellar molecules, which play an important role in astrochemistry, are identified using observed spectral lines. Despite the advent of spectral analysis tools in the past decade, the identification of spectral lines remains a tedious…