Publication

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Publications associées (28)

Recent progress in calcium looping integrated with chemical looping combustion (CaL-CLC) using bifunctional CaO/CuO composites for CO2 capture: A state-of-the-art review

Oliver Kröcher, Muhammad Awais Naeem, Yuxin Ma, Hui Zhou, Hongyu Zhu

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 ...

ELSEVIER SCI LTD2023

Dissecting the photoacidity of spiropyran/merocyanine molecular switches in water

Cesare Berton

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 ...

EPFL2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

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 ...

Nature Portfolio2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

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 ...

Academic Press Inc Elsevier Science2023

Reproducibility Dataset for CRYOWRF v1.0

Varun Sharma, Michael Lehning, Franziska Gerber

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 ...

2023

Expanding computational biochemistry towards complex and non-natural compounds

Anastasia Sveshnikova

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 ...

EPFL2023

Autocatalysis and CO2: Carbon Capture and Utilization (CCU) Meets Natural Processes

Paul Joseph Dyson, Jorge Gustavo Uranga, Martin Hulla, Gabriela Gastelu

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 ...

Wiley-VCH Verlag2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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 ...

EPFL2023