Yiwen Wang
Yiwen Wang University of Wisconsin-Madison 2024-25 Software Fellow “Implementing constrained multicomponent time-dependent density functional theory for simulating excited state dynamics with nuclear quantum effects.”
Timotej Bernat
Timotej Bernat University of Colorado Boulder 2024-25 Software Fellow “Enabling systematic, high-throughput exploration of chemical and morphological polymer design spaces by developing software-based techniques for constructing and modeling general organic polymer systems at the atomic, molecular, and nanoscale using molecular dynamics.”
Shuhang Li
Shuhang Li Emory University 2024-25 Software Fellow “Efficient implementation of accurate and stable equation-of-motion multireference renormalization group algorithms for simulations of electronic excitation, ionization, and attachment in open-shell systems.”
Ruby Manderna
Ruby Manderna University of North Carolina at Charlotte 2024-25 Software Fellow “Molecular dynamics, open data, and reproducibility through connecting ab initio qed to the MDI and the QCArchive.”
Moses Chung
Moses Chung Washington University in St. Louis 2024-25 Software Fellow “Implementation of GPU-accelerated AMOEBA implicit solvent model to compute binding free energies and development of next-generation force fields.”
C. Levi Petix
C. Levi Petix Auburn University 2024-25 Software Fellow “Development of a Python package for transparent, reproducible simulation-based optimization of molecular materials.”
Carlos Bueno
Carlos Bueno Rice University – Postdoc 2024-25 Software Fellow “Development of a forcefield term in OpenMM for predicting protein stability, retrainable with new protein stability data, and applicable across multiple coarse-grained simulation frameworks”
Caitlin Whitter
Caitlin Whitter Purdue University 2024-25 Software Fellow “Design and implementation of a software pipeline for extracting representative subsets of molecular science datasets to enable efficient neural network training and greater insight into the underlying distribution of the datasets.”
Valeria Rios Vargas
Valeria Rios Vargas Rutgers University 2023-24 Software Fellow Advisor: Prof. Michele Pavanello MolSSI Software Mentor: Dr. Sina Mostafanejad “Modeling plasmonic nanoparticles and their dynamical interaction with molecules and materials with quantum embedding methods based on subsystem DFT, orbital-free DFT and retardation-including electrodynamics”
Zhengkai Tu
Zhengkai Tu Massachusetts Institute of Technology 2023-24 Software Fellow MolSSI Software Mentor: “Development of a microservice-based synthesis planning tool for accelerating molecular discovery with tree search and machine learning algorithms”