Organic Seminar- Prof. Steven Lopez (Northeastern University)

This event has passed.

1315 Seminar Hall, North Tower
@ 3:30 pm

Title: Machine-learning-accelerated photodynamics simulations in complex environments


Photochemical reactions are increasingly important for constructing value-added, strained organic architectures. Direct excitation and photoredox reactions typically require mild conditions to access therapeutic gases (e.g., carbon monoxide) and new synthetic methodologies. A priori design of photochemical reactions is challenging because degenerate excited states often result in competing reaction mechanisms to undesired products. Further, a lack of experimental techniques that provide atomistic structural information on ultrafast timescales (10–15 – 10–12 s) has limited general rules about these reactions. Computations, however, provide a path forward. I will discuss how my group has leveraged multiconfigurational complete active space self consistent field (CASSCF) calculations, non-adiabatic molecular dynamics, and machine learning (ML) techniques to understand reaction mechanisms and enumerate new reaction pathways. I will introduce our new open-access machine learning tool, Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD), which enables 100,000-fold longer simulations than current NAMD simulations with multiconfigurational quantum chemical methods. I will describe how PyRAI2MD has enabled the first ML-NAMD simulations with QM (CAS/HF) training data. The presentation will explain the origins of the reactivities and selectivities of photochemical pericyclic reactions and CO-evolving reactions in aqueous environments.


2010 BS Chemistry NYU, 2015 PhD Chemistry UCLA (Ken Houk), 2015-2017 Department of Energy Fellow Harvard University (Alan Aspuru-Guzik), 2017-2022 Assistant Professor, Northeastern (Chemistry & Chemical Biology) 2023-Present Associate Professor, Northeastern (Chemistry & Chemical Biology) Selected Honors and Awards 2023 Transatlantic Research Fellow 2023 I-APS Young Investigator Award 2022 Camille Dreyfus Teacher-Scholar Award 2022 NU College of Science Excellence in Research Award 2022 ACS ORGN Academic Young Investigator Lectureship 2022 NSF CAREER award 2022 ACS OpenEye Outstanding Junior Faculty Award in Computational Chemistry 2016 UCLA Norma Stoddart Prize for Academic Excellence 2015 ACS Stanley C. Israel Award for Advancing Diversity in the Chemical Sciences 2014 UCLA Diversity, Inclusion, and Equity Award Publications Total publications (44) Total publications since starting at NU (32) Notable journals: Acct. Chem. Res. 2022; JACS 2022 and 2021; Nature Chem 2021; Chem Sci 2022, 2021, and 2019. 3 book chapters (Comprehensive Computational Chemistry and Theoretical and Computational Chemistry) Presentations as a PI • 42 Invited Conference talks (highlights: GRC Artificial Molecular Switches and Motors (2023), GRC Physical Organic Chemistry (2023), GRC Photochemistry (2019), Telluride Theory Workshops ) • 40 departmental seminars $3.5M in external funds • Major NSF Institute “Institute for Data Driven Dynamical Design” ($15M) 16 PIs across the US (Lopez is one of the 4 co-PIs) • NSF Phase I CCI Center for Sustainable Photoredox catalysis • 2022 NSF CAREER • 2022 Camille Dreyfus Teacher-Scholar • Office of Naval Research MURI grant co-PI (2017-2022) Service • Co-founder and Director of the Alliance for Diversity in Science and Engineering (ADSE) • Co-organizer of the 2022 NSF Chemistry Early Career Investigator Workshop in Alexandria, VA (June 6-7, 2022) • Created and direct a pandemic proof computational chemistry research program for community college students in 2022 as part of CAREER proposal • Associate, Committee for Minority Affairs, American Chemical Society (2014–2024)

Host: Prof. Tehshik Yoon