Calcium looping integrated with chemical looping combustion (CaL-CLC) process is an efficient and cost-effective CO2 capture technology. In this technique, the heat generated by chemical looping combustion of CuO is used insitu to calcine CaCO3, thus avoid ...
Photochemistry is a discipline that studies the interaction between light and matter with the scope to induce chemical transformations. The first conjugation between light and chemistry can be dated back to the lifespan of Giacomo Luigi Ciamician, who is c ...
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...
This repository contains data required for reproducibility of the results to be published in the associated manuscript. Apart from reproducibility, the attached datasets also serve as templates for new users to adopt CRYOWRF in their research. The datasets ...
In the beginning was the metabolism. The biochemical processes that make life possible transformed the soup of chemicals into the life on Earth we know today. Since then, living organisms have evolved, and life on Earth has become more complex. Living orga ...
Autocatalytic reactions were proposed to play a key role at the beginning of life starting from the first reduction of CO2 to formate, acetate and C-1-C-4 hydrocarbons. In carbon capture and utilization (CCU) processes, the same reactions were demonstrated ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
