Quantum chemical methods underpin the accurate description of molecular structure and dynamics by solving the electronic Schrödinger equation within controlled approximations. Ab initio approaches ...
A research group has developed SPACIER, an advanced polymer material design tool that integrates machine learning with molecular simulations. As a proof of concept, the group successfully synthesized ...
An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin has introduced CGSchNet, a machine-learned coarse-grained (CG) model that can ...
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