Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...
A study in Nature Communications by Michele Ceriotti’s group at EPFL has introduced a new dataset and model that greatly improve the efficiency of machine-learning interatomic potentials (MLIPs) and ...
Computational modeling and simulation of nanomaterials strongly complement physical experiments. They enable the prediction of characteristics and processes under conditions difficult to replicate or ...
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