MolSSI’s 2022-2023 Software Fellows


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"

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

Maria A. Castellanos

Massachusetts Institute of Technology

2022-23 Software Fellow

Advisor: Prof. Mark S. Gordon

MolSSI Software Mentor: Drs. Jonathan Moussa and Benjamin Pritchard

“Development of a Python software package for the high-throughput screening of excited state electronic properties in chromophore aggregates using quantum and classical mechanical methods”

Pratiksha Gaikwad

University of Florida

2022-23 Software Fellow

Advisor: Prof. Ramon Alain Miranda Quintana

MolSSI Software Mentor: Dr. Sina Mostafanejad

“Developing Flexible Wavefunction Methods to Study Strongly Correlated Systems”

Alexander Heide

University of Georgia

2022-23 Software Fellow

Advisor: Prof. Henry F. Schaefer

MolSSI Software Mentor: Dr. Benjamin Pritchard

“Implementing reaction path methods to explore potential energy surfaces by finding transition states and valley-ridge inflection points”

Jiyoung Lee

University of Texas at Austin

2022-23 Software Fellow

Adviser: Prof. Graeme Henkelman

MolSSI Software Mentor: Dr. Sina Mostafanejad

“Development of on-the-fly machine learning Fortran module to accelerate optimization process”

Dr. Mary Pitman

University of California Irvine

2022-23 Software Fellow

Advisor: Prof. David L. Mobley

MolSSI Software Mentor: Drs. Sam Ellis and Levi Naden

“I am developing software that finds mathematically optimal route to perform free energy perturbations for improved ligand affinity predictions”

Dr. Thais Scott

University of California Irvine

2022-23 Software Fellow

Advisor: Prof. Kieron Burke

MolSSI Software Mentor: Dr. Sina Mostafanejad

"Developing python modules for ensemble density functional theory dynamics with various coupling terms derived analytically and using differentiable quantum chemistry libraries."

Kirill Shmilovich

University of Chicago

2022-23 Software Fellow

Advisor: Prof. Andrew Ferguson

MolSSI Software Mentor: Drs. Jing Chen and Levi Naden

"Leveraging machine learning tools to accelerate and elucidate molecular dynamics simulations of biomolecular systems"

Xiao Wang

Purdue University

2022-23 Software Fellow

Advisor: Prof. Daisuke Kihara

MolSSI Software Mentor: Drs. Jessica Nash, Sam Ellis and Jing Chen

"We will develop a computational method for modeling DNA and RNA from cryo-EM maps."

Zachary Windom

University of Florida

2022-23 Software Fellow

Advisor: Prof. Rodney Bartlett

MolSSI Software Mentor: Dr. Taylor Barnes

“Developing an economical way of capturing strong correlation effects using a Coupled Cluster method based entirely on T2”