Previous Software Fellows
James D. McClain
California Institute of Technology
2018-19 Software Fellow
Adviser: Prof. Garnet Chan
MolSSI Software Mentor: Drs. Taylor Barnes and Daniel Smith
“Advancing the solid-state electronic structure capabilities of the open-source PySCF package"
Pascal T. Merz
University of Colorado, Boulder
2020-2021 Software Fellow
Adviser: Prof. Michael Shirts
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Enhancement of GROMACS to provide an extensible high-performance hybrid MC/MD framework"
Ericka Miller
Case Western Reserve University
2023-24 Software Fellow
MolSSI Software Mentor:
“Implementing an efficient, stable, and open-source version of the state-averaged Resonating Hartree-Fock method for use in photochemical applications”
Sina Mostafanejad
Florida State University
2019-2021 Software Fellow
Adviser: Prof. Albert E. DePrince
MolSSI Software Mentor: Drs. Sam Ellis and Matthew Welborn
“Accurate Reduced-Density Matrix-Based Methods for Strongly-Correlated Systems"
Ankita J. Mukhtyar
Cornell University
2020 Software Fellow
Adviser: Prof. Fernando A. Escobedo
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Developing a pattern recognition based framework to characterize order in materials, with a focus on block copolymer self assembly"
Srinivas Mushnoori
Rutgers University
2017-2019 Software Fellow
Adviser: Prof. Meenakshi Dutt
MolSSI Software Mentor: Drs. Ben Pritchard and Doaa Altarawy
“Development and extension of a flexible, scalable Replica Exchange framework"
Dominque Nocito
University of California, Riverside
2018 Software Fellow
Adviser: Prof. Gregory Beran
MolSSI Software Mentor: Dr. Taylor Barnes
“Developing algorithms to make numerically robust polarizable force field simulations more computationally tractable for chemical systems of interest"
Anupam A Ojha
University of California San Diego
2021-A Seed Software Fellow
Adviser: Prof. Rommie Amaro
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Developing a Multiscale Milestoning Simulation Approach for Efficient Protein-Ligand Binding and Unbinding Kinetics”
Augustine Onyema
Graduate Center, City University of New York
2023-24 Software Fellow
MolSSI Software Mentor:
“Developing python modules to compute the lifetimes of hydrogen bonds and characterize the conditional activity of proteins by secondary structure type to deduce protein conformations”
Heejune Park
University of California, Davis
Adviser: Prof. Lee-Ping Wang
MolSSI Software Mentor:
“Development of reaction path finding and optimization methods and implementation into the QCArchive Infrastructure”