Previous Software Fellows

Cody Drisko

University of Notre Dame

Adviser: Prof. J. Daniel Gezelter

MolSSI Software Mentor:

“Increasing the accessibility of reverse non-equilibrium molecular dynamics (RNEMD) algorithms for the efficient calculation of select transport properties”

Chenru Duan

Massachusetts Institute of Technology

Advisor: Prof. Heather Kulik

MolSSI Software Mentors: Dr. Jing Chen and Dr. Sina Mostafanejad

“Integrating machine learning in the process of quantum chemistry calculations to improve the efficiency and accuracy for high throughput computation, one of the most vital steps for fruitful materials discovery.”

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”

Heta A. Gandhi

University of Rochester

2020-2021 Software Fellow

Adviser: Prof. Andrew D. White

MolSSI Software Mentor: Dr. Jessica A. Nash

Extending machine learning software to coarse-grained molecular dynamics"

Igor Gayday

Marquette University

2020-2021 Software Fellow

Adviser: Prof. Dmitri Babikov

MolSSI Software Mentor: Dr. Jonathan Moussa

Development of a program for calculation of coupled rotational-vibrational energy levels and their respective lifetimes of three-atomic (and, potentially, tetra-atomic) systems in hyper-spherical (APH) coordinates"

James R. Gayvert

Boston University

2020-2021 Software Fellow

Adviser: Prof. Ksenia Bravaya

MolSSI Software Mentor: Dr. Andrew Abi-Mansour

“Development of an open-source library for the description of metastable electronic states in molecules”

Nadav Geva

Massachusetts Institute of Technology

2017 Software Fellow

Adviser: Prof. Troy Van Voorhis

MolSSI Software Mentor: Dr. Daniel Smith

Energy transfer between organic semiconductors and emerging low dimensionality materials"

Jason Gibson

University of Florida

2021 Software Fellow

Adviser: Prof. Richard Hennig

MolSSI Software Mentor: Dr. Jessica A. Nash

Database and API development of proven machine learning models to accelerate material simulations”

Samuel Greene

University of Chicago

2019-2021 Software Fellow

Adviser: Prof. Timothy Berkelbach and Prof. Jonathan Weare

MolSSI Software Mentor: Dr. Benjamin Pritchard

“Developing randomized linear algebra libraries for efficient quantum chemistry calculations”

Alon Grinberg Dana

Massachusetts Institute of Technology

2020 Software Fellow

Adviser: Prof. William H. Green

MolSSI Software Mentor: Dr. Matthew Welborn

Improving electronic structure calculations with the help of machine learning”,”Development of an open source library for machine learned density functionals"