MolSSI
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  • Fellowships
    • The MolSSI Software Fellowship Program
    • All MolSSI Software Fellows
    • 2021-A Seed Software Fellows
    • 2020-B and COVID-19 Seed Software Fellows
    • 2020-B Investment Software Fellows
    • 2020-A Seed Software Fellows
    • 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
    • MolSSI Education Resources
    • MolSSI Best Practices
    • Summer Schools
    • Coding Workshop @ MERCURY
  • News & Events
  • Software
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MolSSI Software Scientists

Current Software Scientists

Paul Saxe

Lead Software Scientist

Ph.D., U.C. Berkeley

Forcefields, Quantum chemistry, DFT, Biomolecular Simulations, Polymers, Materials

Andrew Abi-Mansour

Ph.D., Indiana University

Nanoscience, Materials Engineering, Multiscale Simulations

Doaa Altarawy

Ph.D., Virginia Tech

Computer Science, Machine Learning, Algorithms, Software Engineering, Visualization, Computational Biology

Taylor Barnes

Ph.D., California Institute of Technology

Parallelization, Optimization, Embedding, Batteries

Jing Chen

Ph.D., North Carolina State University

Software Engineering, Molecular Dynamics Simulations

Sam Ellis

Ph.D., Iowa State University

Software Engineering, Molecular Programming

Susi Lehtola

Ph.D., U. of Helsinki

Density Functional Theory, Coupled Cluster Theory, Fully Numerical Methods, Localized Orbitals

Eliseo Marin-Rimoldi

Ph.D., U. Notre Dame

Monte Carlo, Molecular Simulation, Statistical Mechanics, Advanced Sampling Techniques

Mohammad (Sina) Mostafanejad

Ph.D., Florida State University

Electronic Structure Theory, Optimization, HPC, C/C++

Jonathan Moussa

Ph.D., U.C., Berkeley

Computational Physics, Numerical Analysis, Quantum Information Theory

Levi Naden

Ph.D., U. Virginia

Biomolecular Simulation, Workflows, Reproducibility

Jessica A. Nash

Ph.D., N.C. State University

Molecular Dynamics Simulations, All-Atom Simulations, Nucleic Acids, DNA Nanotechnology, Nanomaterials

Benjamin Pritchard

Ph.D., University at Buffalo

C++, Software interoperability, Code optimization, High-precision computation

Former Software Scientists

Daniel Smith
(2016 to 2020)

Ph.D., Auburn University

Quantum Chemistry, Task-based Workflows, Rapid Prototyping, Databases

Matthew Welborn
(2019 to 2020)

Ph.D., MIT

Quantum embedding, machine learning




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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