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. Lori 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.
Dr. David Cerutti
Psivant Therapeutics
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. Garcia 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).
Dr. Susi Lehtola
University of Helsinki
Dr. Lehtola is a long-time quantumchemistry software developer and maintainer of Libxc and a was a MolSSI Software Scientist in 2020-2022, during which time he also contributed to the Basis Set Exchange. Despite his return to full-time research, he is a firm believer in the MolSSI’s mission to introduce modern software paradigms in electronic structure theory, and is working with the MolSSI to introduce more standard libraries into the field
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.