MolSSI Associates


The MolSSI Associates program recognizes community members who have made significant contributions to the MolSSI and who have not been otherwise recognized (e.g., as a MolSSI Fellow or a member of the MolSSI Science and Software Advisory Board).  Examples of contributions include providing materials and instruction in our educational and outreach activities, training the Software Scientists on discovery processes, or providing significant code or data to the MolSSI gitHub repositories.  We continue to actively seek input from the community and encourage you to reach out to us if you would like to contribute!

Mike Abbott

NSF I-Corps Program and RAMP

Mike is an investor, innovator, entrepreneur, and product developer across a wide spectrum of domain expertise. He is providing consulting services to the MolSSI staff in discovery and innovation processes – significant aspects of MolSSI’s project planning.

Prof. K. Aurelia Ball

Skidmore College

Prof. Ball creates materials for, organizes, and teaches undergraduate workshops for MolSSI (such as the MERCURY workshop) on computational approaches in chemistry, with an emphasis on molecular dynamics simulations.

Dr. Loris Burns

Georgia Tech

Dr. Burns is involved in the development as either a developer or consultant for several of the MolSSI projects including QCElemental, QCEngine and the Basis Set Exchange.

Dr. Erik Bylaska

Chief Scientist, Pacific Northwest National Laboratory

Dr. Bylaska provided advice on the design and functionality of the Basis Set Exchange.

Prof. David Cerutti

Rutgers, The State University of New Jersey

Dave has taught the CUDA sessions of the MolSSI “Parallel Computing in Molecular Sciences” Summer School for two years, with emphasis on teaching students to stage data on the graphics card and understand the principal techniques for engaging its tens of thousands of threads to solve a single problem.

Prof. Paul A. Craig

Rochester Institute of Technology

Dr. Craig is developing a workshop on python scripting for biochemistry students and faculty members during his sabbatical at the MolSSI during spring of 2021.

Senior Scientist Dr. Bert de Jong

Lawrence Berkeley National Laboratory

Dr. de Jong has been organizing the “Parallel Computing in Molecular Sciences” summer schools for MolSSI and is heavily involved with the development of the QMSchema.

Lisa Garcia

NSF I-Corps Program and RAMP

Dr. de Jong has been organizing the “Parallel Computing in Molecular Lisa serves as an instructor and consultant – both domestically and internationally – where she works with technologists, scientists and entrepreneurs to de-risk the development of products and services. She is providing consulting services to the MolSSI staff in discovery and innovation processes – significant aspects of MolSSI’s project planning.

Dr. J. Grant Hill

University of Sheffield

Dr. Hill provides advice on the design and curation of the Basis Set Exchange and has also contributed basis set data.

Prof. Hai Lin

University of Colorado Denver

Prof. Lin has been heavily involved in discussions and design of the MolSSI Driver Interface (MDI).

Prof. Miguel A. L. Marques

Institute of Physics, Martin-Luther-Universität Halle-Wittenberg

Prof. Marques is a long-time developer of libxc, a library used by many computational molecular sciences codes.  MolSSI is collaborating with Prof. Marques to maintain the library and to extend it to new types of functionals, as well as to improve its performance on CPUs and GPUs.

Prof. Paul Nerenberg

California State University, Los Angeles

Dr. Nerenberg creates materials for, organizes, and teaches undergraduate workshops for MolSSI (such as the MERCURY workshop) on computational approaches in chemistry, with an emphasis on molecular dynamics simulations.

Dr. Steve Plimpton

Sandia National Labs

Dr. Plimpton has been named a MolSSI Associate for his many contributions to and discussions on the MolSSI Driver Interface (MDI).

Prof. Carlos Simmerling

Stony Brook University

Professor Carlos Simmerling, Marsha Laufer Endowed Professor of Physical and Quantitative Biology at Stony Brook University, has helped organize, plan topics, and recruit instructors for the MolSSI “Parallel Computing in Molecular Sciences” Summer School.

Prof. Olaseni (Seni) Sode

California State University, Los Angeles

Professor Seni Sode creates materials for and teaches undergraduate workshops for MolSSI (such as the MERCURY workshop) on computational approaches in chemistry, with an emphasis on quantum chemistry simulations.

Prof. Lee-Ping Wang

University of California, Davis

Prof. Wang creates materials for and teaches undergraduate workshops for MolSSI (such as the MERCURY workshop) on computational approaches in chemistry.  In addition, he collaborates with the MolSSI on the QCArchive project, which utilizes his geomeTRIC code for structural optimizations.