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      • Cyberinfrastructure and the Molecular Sciences
    • 2017
      • Computational Materials Science
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      • Core Software Blocks in Quantum Chemistry
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    • 2018
      • Science Gateways Community Institute
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      • 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
    • 2019
      • Stochastic Approaches to Electronic Structure Calculations
      • Software for Advanced Potential Energy Surfaces
      • Summer School and Workshop on Parallel Computing in Molecular Sciences
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      • Rovibrational Molecular Spectroscopy
      • Machine Learning and Chemistry: Challenges on the Way Forward
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MolSSI 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

Samuel Ellis

Ph.D., Iowa State University

Software Engineering, Molecular Programming

Eliseo Marin-Rimoldi

Ph.D., U. Notre Dame

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

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 Nash

Ph.D., N.C. State University

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

Benjamin Pritchard

Ph.D., U. Buffalo

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

Daniel Smith

Ph.D., Auburn University

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

Matthew Welborn

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)

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NSFLogoThe MolSSI receives funding from the National Science Foundation, an independent U.S. government agency that supports research and education in science and engineering.

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