Jean-Philip Piquemal
Theoretical Chemist at Sorbonne Université & Director at Laboratoire de Chimie Théorique (UMR7616 CNRS), #HPC http://tinker-hp.org, ERC Fellow, CSO & co-founder Qubit Pharmaceuticals, FRSC (my views) #compchem #quantumcomputing
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentialsdoi.org Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high nu
A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC frameworkdoi.org In this work, we present the development of a fully-polarizable KS-DFT/AMOEBA embedding scheme for delocalized basis sets such as plane-waves and real-space grids. The augmented problem of electron sp...
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experimentdoi.org Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential
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