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”