Previous Software Fellows
Adam S. Abbott
University of Georgia
2018 Software Fellow
Adviser: Prof. Fritz Shaefer
MolSSI Software Mentor: Drs. Daniel Smith and Doaa Altarawy
“Generalized software interface between quantum chemistry packages and neural network algorithms to facilitate the construction of potential energy surfaces"
Melisa Alkan
Iowa State University
2022-23 Software Fellow
Advisor: Prof. Mark S. Gordon
MolSSI Software Mentor: Dr. Taylor Barnes
"Development of a GPU-accelerated library for two-electron integral (ERI) evaluation via hybrid MPI/OpenMP offloading model for large-scale quantum chemistry calculations"
Patrick Avery
University at Buffalo
2017 Software Fellow
Adviser: Prof. Eva Zurek
MolSSI Software Mentor: Dr. Daniel Smith
“Developing algorithms for molecular crystal structure prediction and their implementation in XtalOpt, an open-source evolutionary algorithm"
Edan Bainglass
University of North Texas
Adviser: Prof. Oliviero Andreussi
MolSSI Software Mentor:
“Development of Python modules for continuum-embedding, integrated quantum-embedding, and multi-scale simulation automation and optimization”
Samragni Banerjee
The Ohio State University
2020-2021 Software Fellow
Adviser: Alexander Y. Sokolov
MolSSI Software Mentor: Drs. Jessica A. Nash and Susi Lehtola
“Efficient Implementation of Algebraic Diagrammatic Construction Theory for Accurate Simulations of Electron Ionization and Attachment”
Caitlin Bannan
University of California, Irvine
2018-2020 Software Fellow
Adviser: Prof. David L. Mobley
MolSSI Software Mentor: Dr. Jessica A. Naxh
"Development of an open source tool using Bayesian inference to automatically sample chemical perception for parameterization of molecular mechanics force fields”
Giuseppe Barbalinardo
University at California, Davis
2019 Software Fellow
Adviser: Prof. Davide Donadio
MolSSI Software Mentor: Dr. Doaa Altarawy
“Development of an open source framework to model heat transport at the nanoscale”
Samuel Bekoe
University of California Irvine
2022-23 Software Fellow
Advisor: Prof. Filipp Furche
MolSSI Software Mentor: Dr. Jonathan Moussa
“Extending Libkrylov to Hamiltonian Structured Problems with Applications to Extremely large Molecular Response Property Calculations
Madison Berger
University of North Texas
2020-2021 Software Fellow
Adviser: Prof. Andres Cisneros
MolSSI Software Mentor: Dr. Jessica A. Nash
“Implementation of advanced potentials for QM/MM calculations and application to mutation impacts in protein complexes.”
Tucker Burgin
University of Michigan
2019-2020 Software Fellow
Adviser: Heather B. Mayes
MolSSI Software Mentor: Dr. Sam Ellis
"Building software tools for understanding and evolving enzymes in silico guided by unbiased, all-atom simulations”