computational chemistry

Resources

There are no resources associated with this topic. Please check back often as more resources are added regularly, or view All Resources.

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	Researcher-facing, DomainSpecific, BioInformatics, computational chemistry, Machine-Learning, visualization, Programming Languages and Software Support, scripting, programming, python, bash, HPC, slurm, SoftwareInstallation, tensorflow, debugging	New and Recruiting
End-to-end learning of protein-protein interactions	Rutgers University–Camden	Galen Collier	Researcher-facing, DomainSpecific, BioInformatics, computational chemistry, Machine-Learning, visualization, Programming Languages and Software Support, programming best practices, scripting, programming, python, bash, HPC, slurm, SoftwareInstallation, tensorflow, tuning, debugging	New and Recruiting
Physical chemistry studies of environmental pollutant transformations: SIMION modeling of ion behavior in an electric field	New Jersey Institute of Technology	Galen Collier	Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming	New and Recruiting
Physical chemistry studies of environmental pollutant transformations: mass spectra analysis	New Jersey Institute of Technology	Galen Collier	Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming, matlab	New and Recruiting
Physical chemistry studies of environmental pollutant transformations: LabVIEW codes for electrostatic collection and analysis of aerosol nanoparticles	New Jersey Institute of Technology	Galen Collier	Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming	New and Recruiting
Physical chemistry studies of environmental pollutant transformations: MATLAB codes for morphological analysis of fractal soot aggregates	New Jersey Institute of Technology	Galen Collier	Researcher-facing, DomainSpecific, computational chemistry, ParticlePhysics, scripting, programming, matlab	New and Recruiting
Amsterdam Modeling Suite Software Usage on Penn State’s Roar Computer Clusters	Penn State University - Altoona Campus	Jeffrey Nucciarone	Researcher-facing, DomainSpecific, computational chemistry, Quantum-Mechanics, HPC Getting Started, Tools/Techniques, batch jobs, job sizing, scheduling, terminal emulation/window management, Systems-facing, hpc operations, accounts, provisioning, permissions, hw/sw integration, HPC, scheduler, pbs, ClusterSupport, file-transfer, putty, ssh, Management/Professional Development, Technical Training for HPC, unclassified, CyberInfrastructure, HPCs	In Progress

Student Facilitators

There are no Student Facilitators associated with this topic. View All People.

Mentors and Regional Facilitators

Name	Region	Skills	Interests
Anita Orendt	RMACC	batch jobs computational chemistry environment-modules gaussian HPC HPC Getting Started Management/Professional Development SoftwareInstallation
Torey Battelle	MINES	accounts Compiling computational chemistry dependencies gpfs HPC Getting Started HPCs Molecular-Dynamics permissions Quantum-Mechanics scheduling slurm SoftwareInstallation unix environment
Lisa Perez	SWEETER	computational chemistry gaussian Molecular-Dynamics Quantum-Mechanics Technical Training for HPC
Thomas Cheatham	RMACC	Community Outreach computational chemistry gpus Management/Professional Development Molecular-Dynamics Proposal Development Researcher-facing Workforce Development	CyberInfrastructure Data-facing Management/Professional Development Researcher-facing Systems-facing

Researchers and Educators

There are no Researchers and Educators associated with this topic. View All People.

Blog Entries

There are no Blog Entries associated with this topic.