Previous Software Fellows
Alon Grinberg Dana
Massachusetts Institute of Technology
2020 Software Fellow
Adviser: Prof. William H. Green
MolSSI Software Mentor: Dr. Matthew Welborn
“Improving electronic structure calculations with the help of machine learning”,”Development of an open source library for machine learned density functionals"
Mojtaba Haghighatlari
University at Buffalo
2018-2020 Software Fellow
Adviser: Prof. Johannes Hachmann
MolSSI Software Mentor: Dr. Doaa Altarawy
“Advancing Machine Learning Methodology and Software for Data-Driven Discovery in Chemistry"
Jennifer Hays
University of Virginia
2018-2020 Software Fellow
Adviser: Prof. Peter M. Kasson
MolSSI Software Mentor: Dr. Benamin Pritchard
“Development of methods and software to integrate complex, multi-modal experimental data into molecular dynamics simulations"
Alexander Heide
University of Georgia
2022-23 Software Fellow
Advisor: Prof. Henry F. Schaefer
MolSSI Software Mentor: Dr. Benjamin Pritchard
“Implementing reaction path methods to explore potential energy surfaces by finding transition states and valley-ridge inflection points”
Alex Holehouse
Washington University in St. Louis
2019 Software Fellow
Adviser: Prof. Rohit V. Pappu
MolSSI Software Mentor: Dr. Jessica A. Nash
“Development of computational tools to explore and understand bimolecular phase separation of intrinsically disordered proteins"
Aria Hosseini
Massachusetts Institute of Technology
Advisor: Profs. Giuseppe Romano and Keith A. Nelson
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Development of a package, called OpenKapitza, will wrap around molecular dynamics and density functional theory codes to compute heat transport across inhomogeneous interfaces”
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"
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"