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”