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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…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data…
We introduce a suite of cosmological volume simulations to study the evolution of galaxies as part of the Feedback in Realistic Environments project. FIREbox, the principal simulation of the present suite, provides a representative sample…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged…
The Computational Crystallography Toolbox (CCTBX) is open-source software that allows for processing of crystallographic data, including from serial femtosecond crystallography (SFX), for macromolecular structure determination. We aim to…
Driven by human ingenuity and creativity, the discovery of super-resolution techniques, which circumvent the classical diffraction limit of light, represent a leap in optical microscopy. However, the vast space encompassing all possible…
Advancements in our understanding of exoplanetary atmospheres, from massive gas giants down to rocky worlds, depend on the constructive challenges between observations and models. We are now on a clear trajectory for improvements in…
A major limitation and a continuing source of confusion in the interpretation of molecular line observations has been the large degree of chemical complexity that is observed in star-forming molecular cores. The past decade has seen…
Accurate simulations of combustion phenomena require the use of detailed chemical kinetics in order to capture limit phenomena such as ignition and extinction as well as predict pollutant formation. However, the chemical kinetic models for…
We describe AMUSE, the Astrophysical Multipurpose Software Environment, a programming framework designed to manage multi-scale, multi-physics simulations in a hierarchical, extensible, and internally consistent way. Constructed as a…
Since molecules are ubiquitous in space, the study of the 'Molecular Universe' could unfold the mystery of the existing Interstellar medium. Star formation is linked to the chemical evolution processes. Thus, an analysis of the formation of…
The Framework for Unified and Robust data Analysis with JAX (Furax) is an open-source Python framework for modeling data acquisition systems and solving inverse problems in astrophysics and cosmology. Built on JAX, Furax provides composable…
In the central regions of active galaxies, dense molecular medium are exposed to various types of radiation and energy injections, such as UV, X-ray, cosmic ray, and shock dissipation. With the rapid progress of chemical models and…
How does molecular complexity emerge and evolve during the process leading to the formation of a planetary system? Astrochemistry is experiencing a golden age, marked by significant advancements in the observation and understanding of the…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
In this era of exoplanet characterisation with JWST, the need for a fast implementation of classical forward models to understand the chemical and physical processes in exoplanet atmospheres is more important than ever. Notably, the…
Computational chemistry plays a relevant role in many astrochemical research fields, either by complementing experimental measurements or by deriving parameters difficult to be reproduced by laboratories. While the role of computational…
We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach…