Previous Software Fellows

Kutay Sezginel

University of Pittsburgh

2018 Software Fellow

Adviser: Prof. Christopher E. Wilmer

MolSSI Software Mentor: Dr. Jessica Nash

Computational design of artificial molecular machines"

Xuecheng Shao

Rutgers University, Newark

2020-2021 Software Fellow

Adviser: Prof. Michele Pavanello

MolSSI Software Mentor: Dr. Levi Naden

Development of multi-scale modeling software in Python based on embedding"

Tongtong Shen

Purdue University

2020 Software Fellow

Adviser: Prof. Alejandro Strachan

MolSSI Software Mentor: Dr. Jessica Nash

Polymer Crystal Structure Generator and Analysis Software (PolymerXtal)"

Hythem Sidky

University of Chicago

2018 Software Fellow

Adviser: Prof. Andrew L. Ferguson

MolSSI Software Mentor: Drs. Doaa Altarawy and Eliseo Marin-Rimoldi

Combining machine learning, collective variable discovery, and free energy sampling in an OpenMM-accelerated framework"

James Smith

University of Colorado, Boulder

2018-2020 Software Fellow

Adviser: Prof. Sandeep Sharma

MolSSI Software Mentor: Dr. Taylor Barnes

Calculating nuclear energy gradients and response properties of SHCI wavefunctions"

Nicholas Stair

Emory University

2019-2021 Software Fellow

Adviser: Prof. Francesco Evangelista

MolSSI Software Mentor: Dr. Jonathan Moussa

Development of a self-contained quantum computer simulator with reference implementations of quantum algorithms for strongly correlated electronic structure problems"

Chaya Stern

Tri-Institutional PhD Program in Chemical Biology

2018-2020 Software Fellow

Adviser: Prof. John Chodera

MolSSI Software Mentor: Dr. Daniel Smith

Improving molecular models via generating chemically relevant quantum mechanics data to remove bias in data, and quantifying parameter uncertainty due to force field fitting errors"

Torin F. Stetina

University of Washington

2020 Software Fellow

Adviser: Prof. Xiaosong Li

MolSSI Software Mentor: Dr. Benjamin Pritchard

An efficient implementation of effective QED configuration interaction for high accuracy heavy element chemistry"

Jocelyn Sunseri

University of Pittsburgh

2018 Software Fellow

Adviser: Prof. David Koes

MolSSI Software Mentor: Drs. Jessica Nash and Doaa Altarawy

Novel algorithms for improving generalization and performance of machine learning models of molecular binding"

Tyler Takeshita

University of California, Berkeley

2018-2020 Software Fellow

Adviser: Prof. Eran Rabani

MolSSI Software Mentor: Dr. Daniel Smith

Stochastic electronic structure techniques for large-scale molecular systems"