About

Joseph Subotnik is the David B. Jones Professor of Chemistry at Princeton University. His laboratory studies the flow of energy between different forms of light and matter, focusing on how photons carry energy to excite electrons, leading to chemical reactions, spin flips, and energy release into nuclear motion. His research aims to quantify these effects and connect them with experiments in catalysis, electrochemistry, photochemistry, and energy science. His work encompasses modeling nonadiabatic phenomena such as electron and energy transfer, electronic relaxation, and molecular conduction with vibrations, extending beyond Marcus theory. He investigates the foundations of surface hopping algorithms, electronic structure theory for dynamics, and the challenges of modeling electron transfer near metal surfaces where a continuum of electronic states exists. His research also explores light-matter interactions, including strong light-matter coupling in polaritonics and plasmonics, as well as spin physics, particularly spin-flips, intersystem crossing, and the chiral induced spin selectivity (CISS) effect. Developing nonadiabatic methods that conserve angular momentum and merging spintronics with chemical dynamics are key goals of his research program. Dr. Subotnik has received numerous honors, including a Guggenheim Fellowship, the Presidential Early Career Award for Science and Engineering (PECASE), and fellowships from the American Physical Society and the Sloan Foundation. His contributions to the field are recognized through his leadership in theoretical chemistry, with a focus on energy flow, nonadiabatic dynamics, and spin-dependent phenomena.

Research topics

• Computer Science
• Computer graphics (images)
• Computational science
• Chemistry
• Theoretical computer science
• Programming language
• Physical chemistry
• Computational chemistry

Selected publications

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  The Journal of Chemical Physics · 2021 · 1305 citations

  • Computer Science
  • Computer Science
  • Computational science

  This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

  DOI

Recent grants

• CAREER: Quantum Chemistry for Predicting and Quantifying Photoinduced Nonadiabatic Dynamics

  NSF · $600k · 2012–2017

• The Dynamics and Spectroscopy of Intersystem-Crossing in Solution and at Metal Surfaces

  NSF · $450k · 2018–2022

• International Research Fellowship Program: Quantitative Modeling of Molecular Conduction and Correlated Multibody Scattering

  NSF · $138k · 2007–2009

• Angular Momentum Conservation, Spin, and Nonadiabatic Dynamics

  NSF · $697k · 2024–2028

• Towards a Merger of Nonadiabatic Molecular Dynamics and Spintronics

  NSF · $450k · 2021–2024

Frequent coauthors

• Abraham Nitzan

  Tel Aviv University

  65 shared

• Yihan Shao

  University of Oklahoma

  47 shared

• Shervin Fatehi

  41 shared

• Wenjie Dou

  38 shared

• Ethan Alguire

  University of Pennsylvania

  38 shared

• Robert G. Littlejohn

  35 shared

• Jonathan Rawlinson

  35 shared

• Martin Head‐Gordon

  Lawrence Berkeley National Laboratory

  34 shared

Labs

• The Subotnik GroupPI

Awards & honors

• APS fellow (2020)
• National Blavatnik Finalist (2019)
• National Blavatnik Finalist (2018)
• Guggenheim Fellowship (2016)
• Camille and Henry Dreyfus Teacher Scholar Award (2015)

Similar researchers at Princeton University

• Jonathan Cohenh-162
• Michael Straussh-149
• Thomas E. Shenkh-136
• Michael Levineh-131
• Romain Teyssierh-130