Previous Software Fellows
M. Eric Irrgang
University of Virginia
2018-2019 Software Fellow
Adviser: Prof. Peter Kasson
MolSSI Software Mentor: Dr. Jessica A. Nash
“Development of a GROMACS extension API and Python module for scalable complex workflows"
Monika Kodrycka
Auburn University
2019 Software Fellow
Adviser: Prof. Konrad Patkowski
MolSSI Software Mentor: Dr. Levi Naden
“The development of a massively parallel framework for computing dispersion energies using explicitly correlated methods"
Lauren Koulias
University of Washington
2019-2020 Software Fellow
Adviser: Prof. Xiaosong Li
MolSSI Software Mentor: Dr. Jonathan Moussa and Dr. Daniel Smith
“Development of time-dependent equation-of-motion coupled-cluster methods with a focus on relativistic effects"
James M. Kriger
University of Pittsburgh
2020 Software Fellow
Adviser: Prof. Ivet Bahar
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“Applying a multi-component computational approach to the coronavirus spike protein, which will provide a greater understanding of how the virus enters host cells and therefore will help identify drugs that interfere with such mechanisms."
Dr. Rachel Kurchin
Carnegie Mellon University
2021 Software Fellow
Adviser: Prof. Vankat Viswanathan
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Development of next-generation graph-based models as computationally inexpensive surrogates for first-principles quantum calculations"
Kate Lebold
Pennsylvania State University
2017-2019 Software Fellow
Adviser: Prof. William Noid
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Thermodynamic state point transferability of coarse-grained models through the force-, pressure-, and energy-matching methodologies"
Sebastian Lee
California Institute of Technology
2019-2021 Software Fellow
Adviser: Prof. Thomas Miller
MolSSI Software Mentor: Dr. Taylor Barnes
“Creation of a general, open-sourced implementation the projection-based wavefunction- in-DFT embedding method to provide a general framework for application studies using wide-ranging codes and for quantum embedding method developments"
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"