Previous Software Fellows
Nathan Lim
University of California, Irvine
2018-2020 Software Fellow
Adviser: Prof. David L. Mobley
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Development of an enhanced sampling toolkit for molecular dynamics simulations in OpenMM"
Fang Liu
Massachusetts Institute of Technology
2019-2020 Software Fellow
Adviser: Prof. Heather J. Kulik
MolSSI Software Mentor: Dr. Daniel Smith
“Improving the interoperability of quantum chemistry packages and enabling in-situ automated analysis and control of simulations"
Aaron L. Mahler
Duke University
2018-2020 Software Fellow
Adviser: Prof. Weitao Yang
MolSSI Software Mentor: Dr. Taylor Barnes
“Theory and implementation of a localized orbital scaling correction to generate improved functionals"
Ruby Manderna
University of North Carolina at Charlotte
2024-25 Software Fellow
"Molecular dynamics, open data, and reproducibility through connecting ab initio qed to the MDI and the QCArchive."
Sriramvignesh Mani
University of Chicago
2020 Software Fellow
Adviser: Prof. Gregory Voth
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“Development of Multiscale Ultra-Coarse-Graining (UCG) Computational Framework for Simulating Biochemical Reaction Networks"
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"