Previous Software Fellows
Diego Kleiman
University of Illinois, Urbana-Champaign
2023-24 Software Fellow
MolSSI Software Mentor:
"Design and implementation of a machine learning model for automatic reaction coordinate discovery in proteins"
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
Advisor: 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"
Jiyoung Lee
University of Texas at Austin
2022-23 Software Fellow
Advisor: Prof. Graeme Henkelman
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Development of on-the-fly machine learning Fortran module to accelerate optimization process”
Jeremy Leung
University of Pittsburgh
2023-24 Software Fellow
MolSSI Software Mentor:
"An Interoperable WESTPA Framework for Machine-Learning-Enhanced Weighted Ensemble Simulations of Rare Events"
Shuhang Li
Emory University
2024-25 Software Fellow
“Efficient implementation of accurate and stable equation-of-motion multireference renormalization group algorithms for simulations of electronic excitation, ionization, and attachment in open-shell systems.”