MolSSI
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    • 2020-A Investment Software Fellows
  • Workshops
    • MolSSI Workshops: Full Listing
    • 2020
      • Open Source Software for Rare-Event Sampling Strategies
      • MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations
      • Biennial Conference on Chemical Education (BCCE)
      • MolSSI Driver Interface (MDI)
    • 2019
      • Stochastic Approaches to Electronic Structure Calculations
      • Software for Advanced Potential Energy Surfaces
      • Summer School and Workshop on Parallel Computing in Molecular Sciences
      • The Open Molecular Science Cloud
      • Molecular Dynamics Software Interoperability
      • Rovibrational Molecular Spectroscopy
      • Machine Learning and Chemistry: Challenges on the Way Forward
      • A Science Gateway for Atomic and Molecular Physics
    • 2018
      • Science Gateways Community Institute
      • NSF SSE/SSI PIs Workshop
      • Modular Software Infrastructure for Excited State Dynamics
      • Tinker Modeling Software
      • Python for Quantum Chemistry and Materials Simulation
      • Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory
      • Summer School and Workshop Parallel Computing in Molecular Sciences
      • Workflows in Biomolecular Simulations
    • 2017
      • Computational Materials Science
      • Biomolecular Simulation
      • Core Software Blocks in Quantum Chemistry
      • Interoperability
      • Excited States
      • Coding Solvation
      • Best Practices in Molecular Simulation
      • Biomolecular Workflows
      • Quantum Mechanics Schema
    • 2016
      • Cyberinfrastructure and the Molecular Sciences
  • Education
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    • Coding Workshop @ MERCURY
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2020A Seed Software Fellows

Seed Fellows

Dr. Alon Grinberg Dana

Massachusetts Institute of Technology

2020 Seed

Adviser: Prof. William H. Green

MolSSI Software Mentor: Matthew Welborn

“A standardized open infrastructure for conveniently storing and obtaining theoretical chemical information of relevance for kinetic computations”

Samragni Banerjee

The Ohio State University

2020 Seed

Adviser: Prof. Alexander Y. Sokolov

MolSSI Software Mentor: Jessica A. Nash

“Efficient Implementation of Algebraic Diagrammatic Construction Theory for Accurate Simulations of Electron Ionization and Attachment”

Victor Chavez

Purdue University

2020 Seed

Adviser: Prof. Adam Wasserman

MolSSI Software Mentor: Taylor Barnes

“Development and implementation of Partition DFT”

James R. Gayvert

Boston University

2020 Seed

Adviser: Prof. Ksenia Bravaya

MolSSI Software Mentor: Andrew Abi-Mansour

“Development of an open-source library for the description of metastable electronic states in molecules”

Ankita J. Mukhtyar

Cornell University

2020 Seed

Adviser: Prof. Fernando A. Escobedo

MolSSI Software Mentor: Eliseo Marin-Rimoldi

“Developing a pattern recognition based framework to characterize order in materials, with a focus on block copolymer self assembly”

Farhad Ramezanghorbani

University of Florida

2020 Seed

Adviser: Prof. Adrian Roitberg

MolSSI Software Mentor: Matthew Welborn

“Development of neural network architectures for multi-task learning of QM energies and forces to enhance drug discovery”

Dr. Joao Rodrigues

Stanford University School of Medicine

2020 Seed

Adviser: Prof. Michael Levitt

MolSSI Software Mentor: Levi N. Naden

“Developing an open-source library to characterize the chemistry and energetics of protein interfaces”

Yuan Yao

Cornell University

2020 Seed

Adviser: Prof. Cyrus Umrigar

MolSSI Software Mentor: Ben Pritchard

“Improving basis set convergence in the semistochastic heatbath configuration interaction (SHCI) method”

Upcoming Events

  • 2021 MolSSI Interoperability Workshop at ONLINE

    In 2017, the MolSSI held an Interoperability Workshop during which we asked the community to clarify current needs for interoperability among computational molecular sciences (CMS) codes.  We have spent the

    June 14, 2021 – June 16, 2021
View All Events



Contact Us

E: info@molssi.org
P: (540) 231-4457
Location: 1880 Pratt Drive, Suite 1100
Blacksburg, VA 24060

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Board of Directors

T. Daniel Crawford (Virginia Tech)
Cecilia Clementi (Rice University)
Robert Harrison (Stony Brook University)
Teresa Head-Gordon (U.C. Berkeley)
Shantenu Jha (Rutgers University)
Anna Krylov (U. Southern California)
Theresa Windus (Iowa State University)
Dominika Zgid (U. Michigan)

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NSFLogoThe MolSSI is supported by the U.S. National Science Foundation through grant number OAC-1547580.

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