Jiyoung Lee

Jiyoung Lee University of Texas at Austin 2022-23 Software Fellow Adviser: Graeme Henkelman MolSSI Software Mentor: “Development of on-the-fly machine learning Fortran module to accelerate optimization process”

Kirill Shmilovich

Kirill Shmilovich University of Chicago 2022-23 Software Fellow MolSSI Software Mentor: “Kirill works on 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 MolSSI Software Mentor: “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

Mary Pitman University of California Irvine 2022-23 Software Fellow MolSSI Software Mentor: “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 MolSSI Software Mentor: “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 MolSSI Software Mentor: “Developing Flexible Wavefunction Methods to Study Strongly Correlated Systems”

Samuel Bekoe

Samuel Bekoe University of California Irvine 2022-23 Software Fellow MolSSI Software Mentor: “Extending Libkrylov to Hamiltonian Structured Problems with Applications to Extremely large Molecular Response Property Calculations

Thais Scott

Thais Scott University of California Irvine 2022-23 Software Fellow MolSSI Software Mentor: “Thais Scott will use her fellowship to develop python modules for ensemble density functional theory dynamics with various coupling terms derived analytically and using differentiable quantum chemistry libraries.”

Xiao Wang

Xiao Wang Purdue University 2022-23 Software Fellow MolSSI Software Mentor: “We will develop a computational method for modeling DNA and RNA from cryo-EM maps.”

Zachary Windom

Zachary Windom University of Florida 2022-23 Software Fellow MolSSI Software Mentor: “An economical way of capturing strong correlation effects using a Coupled Cluster method based entirely on T2”