computational chemistry

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Project Title	Project Institution	Project Owner	Tags	Status
Machine learning for material property prediction	University of Maine Orono	Northeast Cyberteam	gpus, computational chemistry, Machine-Learning, python,	In Progress
Understanding Mechanical Properties of Bio-interfaces with HPC Molecular Simulations	University of Vermont	Juan Vanegas	HPC, computational chemistry, Simulations, Molecular-Dynamics, gromacs, BioInformatics, python, mpi	Complete
Developing Computational Labs for Upper Level Physical Chemistry II Course	Bridgewater State University	Saritha Nellutla	computational chemistry, gaussian	Complete

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Name	Region	Skills
Anita Orendt	RMACC	batch jobs computational chemistry environment-modules gaussian HPC HPC Getting Started Management/Professional Development SoftwareInstallation
Lisa Perez	SWEETER	computational chemistry gaussian Molecular-Dynamics Quantum-Mechanics Technical Training for HPC
Torey Battelle	MINES	accounts Compiling computational chemistry dependencies gpfs HPC Getting Started HPCs Molecular-Dynamics permissions Quantum-Mechanics scheduling slurm SoftwareInstallation unix environment

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