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computational-chemistry

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Projects
Project Title Project Institution Project Owner Tags Status
Deep convolutional neural networks (dCNN) for image segmentation, instance labeling, and tracking. University of Delaware Anita Schwartz bash, bioinformatics, computational-chemistry, debugging, domain-specific, hpc, machine-learning, programming, programming-languages-and-software-support, python, Researcher-facing, scripting, slurm, software-installation, tensorflow, visualization In Progress
Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field New Jersey Institute of Technology Galen Collier computational-chemistry, domain-specific, particle-physics, programming, Researcher-facing, scripting In Progress
Amsterdam Modeling Suite Software Usage on Penn State’s Roar Computer Clusters Penn State University - Altoona Campus Jeffrey Nucciarone account, batch-jobs, cluster-support, computational-chemistry, cyberinfrastructure, domain-specific, file-transfer, hpc, hpc-getting-started, hpc-operations, hw-and-sw-integration, job-sizing, Management/Professional Development, pbs, permissions, provisioning, putty, quantum-mechanics, Researcher-facing, scheduler, scheduling, ssh, Systems-facing, technical-training-for-hpc, terminal-emulation-and-window-management, tools-and-techniques, Unclassified In Progress
Computational Simulation of One-Dimensional Porous Polymers The University at Albany, SUNY Jeremy Feldblyum collaboration, computational-chemistry, materials-science, monte-carlo In Progress
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