Previous Software Fellows

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”

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"

Sriramvignesh Mani

University of Chicago

2020 Software Fellow

Adviser: Prof. Gregory Voth

MolSSI Software Mentor: Dr. Andrew Abi-Mansour

Development of Multiscale Ultra-Coarse-Graining (UCG) Computational Framework for Simulating Biochemical Reaction Networks"

James D. McClain

California Institute of Technology

2018-19 Software Fellow

Adviser: Prof. Garnet Chan

MolSSI Software Mentor: Drs. Taylor Barnes and Daniel Smith

Advancing the solid-state electronic structure capabilities of the open-source PySCF package"

Pascal T. Merz

University of Colorado, Boulder

2020-2021 Software Fellow

Adviser: Prof. Michael Shirts

MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi

Enhancement of GROMACS to provide an extensible high-performance hybrid MC/MD framework"

Sina Mostafanejad

Florida State University

2019-2021 Software Fellow

Adviser: Prof. Albert E. DePrince

MolSSI Software Mentor: Drs. Sam Ellis and Matthew Welborn

Accurate Reduced-Density Matrix-Based Methods for Strongly-Correlated Systems"