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"
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
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”
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”
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”
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”
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”
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."
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"
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."
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”