Kirill Shmilovich
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”
Maria A. Castellanos
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”
Mary Pitman
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”
Melisa Alkan
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”
Pratiksha Gaikwad
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”
Samuel Bekoe
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
Thais Scott
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.”
Zachary Windom
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”
Alexander Heide
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”