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"