About

Benjamin G. Levine’s research program focuses on developing and applying methods for simulating electronically excited molecules and materials, including those important for solar energy conversion and light-driven chemistry. His work encompasses the development of new theories and simulation methods, the efficient implementation of these methods on high-performance computer hardware, and the application of the resulting tools to solve real chemical problems of fundamental and technological interest. Ben received his B.S. in Chemical Engineering from the University of Illinois at Urbana-Champaign in 2001. He earned his Ph.D. in Chemistry from the University of Illinois in 2007 under advisor Prof. Todd J. Martínez before performing his postdoctoral work with Prof. Michael L. Klein at University of Pennsylvania and Temple University. Ben’s independent career began in the Department of Chemistry at Michigan State University in 2011. He joined IACS and the Department of Chemistry at Stony Brook in 2020.

Research topics

• Computer Science
• Physics
• Quantum mechanics
• Theoretical physics
• Statistical physics
• Psychology
• Engineering
• Materials science
• Electrical engineering
• Mathematics
• Nanotechnology

Selected publications

• Photoinduced Charge Transfer and Vibronic Coherence in CdSe Quantum Dots with Methyl Viologen Acceptors

  The Journal of Physical Chemistry C · 2026-04-22

  articleOpen access

  We show herein that photoinduced charge transfer from CdSe quantum dots (QDs) to surface-bound methyl viologen (MV2+) acceptors is mediated by a vibronically coherent, nonadiabatic mechanism. Broadband multidimensional electronic spectra and an analysis of coherences show that a mixed QD–MV charge-transfer (CT) state is populated on the <50 fs time scale after optical preparation of the X3 (1P3/2–1Pe) state, well prior to the appearance of the one-electron photoreduced ground state (MV+•). A partial redistribution of charge from the core of the QD to the acceptor is revealed by excited-state coherences of an out-of-plane vibrational mode local to MV2+ and of a low-frequency mode mixing a MV2+ mode with the longitudinal optical (LO) phonon of the QD core. The ultrafast damping of these coherences indicates that excited-state wavepackets travel from the optically prepared, Franck–Condon structure through a conical intersection to reach the CT state. These results suggest that vibronically coherent processes generating CT intermediates can be exploited to improve the efficiency of QD-based solar cells and photocatalysts.

  PublisherDOI

• Leveraging Divergent Ligand-to-Metal Charge-Transfer Excited State Pathways for Catalyst Control over Alkoxyl Radical Reactivity

  Journal of the American Chemical Society · 2026-02-04 · 1 citations

  articleOpen access

  Ligand-to-metal charge-transfer (LMCT) excitation has emerged in recent years as a powerful modality in organic synthesis, namely for the generation of heteroatom-centered radicals through formal metal–ligand bond homolysis from the LMCT excited state. However, the exploitation of alternative LMCT excited state processes has been extremely limited. Here, we describe a general strategy for tuning the reaction course from LMCT excited states of titanium alkoxides. This reactivity paradigm has been exploited for tandem β-scission/Giese addition reactions of both scission-amenable and scission-recalcitrant alcohols under divergent reaction pathways of metal–ligand bond homolysis and excited state β-scission through judicious choice of electronically tuned Ti catalysts. Through intramolecular competition studies, catalyst-controlled scission is shown to facilitate a rate enhancement of up to 103-fold over the intrinsic scission of free alkoxyl radicals, highlighting the impact of accessing the excited state scission paradigm. Computations support the relevance of a scission-promoting LMCT excited state with stereoelectronically aligned alkoxyl radical cation character to enable direct, selective β-scission.

  PublisherOA PDFDOI

• Leveraging Divergent LMCT Excited State Pathways for Catalyst Control over Alkoxyl Radical Reactivity

  ChemRxiv · 2026-01-04

  article

  Ligand-to-metal charge-transfer (LMCT) excitation has emerged in recent years as a powerful modality in organic synthesis, namely for the generation of heteroatom-centered radicals through formal met-al-ligand bond homolysis from the LMCT excited state. However, exploitation of alternative LMCT excited state processes has been extremely limited. Here, we describe a general strategy for tuning the reaction course from LMCT excited states of titanium alkoxides. This reactivity paradigm has been exploited for tandem β-scission/Giese addition reactions of both scission-amenable and scis-sion-recalcitrant alcohols under divergent reaction pathways of met-al-ligand bond homolysis and excited state β-scission through judicious choice of electronically tuned Ti catalysts. Through intramolecular competition studies, catalyst-controlled scission is shown to facilitate a rate enhancement of up to 103-fold over the intrinsic scission of free alkoxyl radical, highlighting the impact of accessing the excited state scission paradigm. Computations support the relevance of a scission-promoting LMCT excited state with stereoelectronically aligned alkoxyl radical cation character to enable direct, selective β-scission.

  PublisherDOI

• Perspective on a challenge: predicting the photochemistry of cyclobutanone

  ArXiv.org · 2026-04-14

  articleOpen access

  This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the community of computational photochemists to simulate the photochemistry of cyclobutanone, photoexcited at 200 nm, and the resulting time-resolved MeV-UED signal. The challenge attracted 15 theoretical predictions from more than 70 researchers, employing a wide range of strategies for electronic structure and nonadiabatic molecular dynamics to predict the time-resolved MeV-UED signal before the experiment had been conducted at SLAC (Stanford, USA). The MeV-UED instrument at Shanghai Jiao Tong University was also used to provide a second independent time-resolved MeV-UED signal for the photochemistry of cyclobutanone. This Perspective discusses the various approaches and strategies used by the participants to predict the photochemistry of cyclobutanone. This work also summarizes the strengths and weaknesses of various methods used for photoexcitation, electronic structure, nonadiabatic dynamics, and calculation of observables, as agreed by the participants during a CECAM workshop dedicated to the results of the challenge and organized in Lausanne in April 2025. This Perspective also collects all the predicted time-resolved MeV-UED signals into a single figure, together with the experimental signal. This challenge (i) demonstrated the qualitative predictive power of nonadiabatic molecular dynamics and (ii) underscore the impact of electronic-structure theory on the outcome of the excited-state dynamics and the need for its careful benchmarking. This effort allowed the community to share practical strategies to perform nonadiabatic dynamics (discussed in the present Perspective) and constitutes a 'calibration' exercise for computational photochemistry.

  PublisherOA PDF

• Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation

  ArXiv.org · 2026-01-23

  articleOpen accessSenior author

  Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the real-time Tamm-Dancoff approximation (RT-TDA). This is an approach to model electron dynamics by propagating the linear-response time-dependent density functional theory (LR-TDDFT) amplitudes within the Tamm-Dancoff approximation (TDA) and adiabatic approximation. Because the electronic structure is propagated in real-time in a many-electron basis, RT-TDA overcomes known limitations of adiabatic Kohn-Sham RT-TDDFT for describing dynamics in intense fields. Acceleration by graphic processing units (GPUs) enables simulations of larger molecules and on longer timescales. To demonstrate the utility of our approach, we present the calculations of the linear absorption spectrum of a large organic molecule (120 heavy atoms), of Rabi oscillations, and of nonlinear 2-photon absorption, in which we observe the AC Stark effect.

  PublisherOA PDF

• Perspective on a challenge: predicting the photochemistry of cyclobutanone

  University of Birmingham Research Portal (University of Birmingham) · 2026-04-14

  preprintOpen access

  This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the community of computational photochemists to simulate the photochemistry of cyclobutanone, photoexcited at 200 nm, and the resulting time-resolved MeV-UED signal. The challenge attracted 15 theoretical predictions from more than 70 researchers, employing a wide range of strategies for electronic structure and nonadiabatic molecular dynamics to predict the time-resolved MeV-UED signal before the experiment had been conducted at SLAC (Stanford, USA). The MeV-UED instrument at Shanghai Jiao Tong University was also used to provide a second independent time-resolved MeV-UED signal for the photochemistry of cyclobutanone. This Perspective discusses the various approaches and strategies used by the participants to predict the photochemistry of cyclobutanone. This work also summarizes the strengths and weaknesses of various methods used for photoexcitation, electronic structure, nonadiabatic dynamics, and calculation of observables, as agreed by the participants during a CECAM workshop dedicated to the results of the challenge and organized in Lausanne in April 2025. This Perspective also collects all the predicted time-resolved MeV-UED signals into a single figure, together with the experimental signal. This challenge (i) demonstrated the qualitative predictive power of nonadiabatic molecular dynamics and (ii) underscore the impact of electronic-structure theory on the outcome of the excited-state dynamics and the need for its careful benchmarking. This effort allowed the community to share practical strategies to perform nonadiabatic dynamics (discussed in the present Perspective) and constitutes a 'calibration' exercise for computational photochemistry.

  PublisherDOI

• Real-space emergence of statistical unimolecular kinetics in a photoacid generator

  ChemRxiv · 2026-02-24

  articleOpen access

  The transition from excitation-specific photochemical dynamics to statistical unimolecular kinetics has not been directly observed at the structural level in complex polyatomic molecules. Using ultrafast X-ray scattering, we track this emergence in gas-phase phenyl triflate (C 6 H 5 OSO 2 CF 3), a model compound for photoacid generators used in photolithography. Following UV excitation, we track the reaction in real-space from femtoseconds to nanoseconds, identifying an early-time dissociation that produces SO 2 CF 3 • before complete intramolecular energy redistribution. We probe this dissociation's crossover into statistical behavior, which is accompanied by secondary dissociation into SO 2 and CF 3 • over a broad distribution of decay times. From the scattering signal we extract pathway-resolved population dynamics, which together with nonadiabatic dynamics simulations, quantify the vibrational energy distributions of the parent and radical intermediates that govern the observed kinetics. Spanning five orders of magnitude in time, these measurements establish direct structural access to the emergence of statistical unimolecular behavior in a complex photoexcited molecule.

  PublisherOA PDFDOI

• Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation

  arXiv (Cornell University) · 2026-01-23

  preprintOpen accessSenior author

  Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the real-time Tamm-Dancoff approximation (RT-TDA). This is an approach to model electron dynamics by propagating the linear-response time-dependent density functional theory (LR-TDDFT) amplitudes within the Tamm-Dancoff approximation (TDA) and adiabatic approximation. Because the electronic structure is propagated in real-time in a many-electron basis, RT-TDA overcomes known limitations of adiabatic Kohn-Sham RT-TDDFT for describing dynamics in intense fields. Acceleration by graphic processing units (GPUs) enables simulations of larger molecules and on longer timescales. To demonstrate the utility of our approach, we present the calculations of the linear absorption spectrum of a large organic molecule (120 heavy atoms), of Rabi oscillations, and of nonlinear 2-photon absorption, in which we observe the AC Stark effect.

  PublisherDOI

• Excited-state vibronic coherences with mixing of core–ligand character promote hot-carrier cooling in oleate-capped CdSe quantum dots

  The Journal of Chemical Physics · 2026-02-09 · 1 citations

  article

  We present herein a multidimensional electronic spectroscopy study (2DES and 3DES) of vibronic coherences in CdSe quantum dots (QDs) showing that mid-frequency vibrations of the surface-capping oleate ligands promote hot-carrier cooling on the <50 fs time scale via a vibrationally coherent mechanism. Vibronic progressions in oscillation maps assigned to stimulated Raman coherences indicate that the LO phonon of the QD core is mixed with vibrations of the alkylcarboxylate moiety of the oleate ligands. Excited-state vibronic coherences, including a 375 cm-1 vibration assigned to a bending or wagging motion of the alkylcarboxylate (CCO) or carboxylate (OCO) group and a 126 cm-1 vibration assigned to a mixed, core-ligand mode, are rapidly damped on the same time scale as the nonradiative relaxation to the band edge and photoluminescence states. The results support the hypothesis that the rapidly damped vibrations serve as branching modes in a coherent nonadiabatic mechanism for hot-carrier cooling. The 375 cm-1 vibration may be acting as a tuning mode for the CIs along the relaxation pathway to the band-edge state because it modulates the π-electron donation properties of the alkylcarboxylate moiety of the oleate ligand.

  PublisherDOI

• Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm–Dancoff Approximation

  Journal of Chemical Theory and Computation · 2026-04-27

  articleSenior authorCorresponding

  Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time-independent methods for computing both linear and nonlinear optical properties. With this in mind, we have developed the real-time Tamm-Dancoff approximation (RT-TDA). This approach models electron dynamics by propagating the linear-response time-dependent density functional theory (LR-TDDFT) amplitudes within the Tamm-Dancoff approximation (TDA) and adiabatic approximation. Because the electronic structure is propagated in real-time in a many-electron basis, RT-TDA overcomes known limitations of adiabatic Kohn-Sham RT-TDDFT for describing dynamics in intense fields. Acceleration by graphics processing units (GPUs) enables simulations of larger molecules and on longer time scales. To demonstrate the utility of our approach, we present the calculations of the linear absorption spectrum of a large organic molecule (120 heavy atoms), Rabi oscillations, and nonlinear 2-photon absorption, in which we observe the AC Stark effect.

  PublisherDOI

Recent grants

• First Principles Simulation Methods for Strong Field Dynamics

  NSF · $480k · 2020–2024

• Accurate Nonadiabatic Dynamics at Conical Intersections in Nanomaterials

  NSF · $405k · 2016–2020

Frequent coauthors

• Todd J. Martı́nez

  Stanford University

  51 shared

• B. Scott Fales

  Pulse Biosciences (United States)

  31 shared

• Marcos Dantus

  Michigan State University

  23 shared

• Yinan Shu

  University of Minnesota

  22 shared

• Richard J. Staples

  19 shared

• Amrendra K. Singh

  Jawaharlal Nehru Medical College

  17 shared

• Aaron L. Odom

  Michigan State University

  17 shared

• Jason Quenneville

  Spectral Sciences (United States)

  16 shared

Labs

• Institute for Advanced Computational SciencePI

Education

• Ph.D., Computer Science

  University of California, Los Angeles

  1990

• M.S., Computer Science

  University of California, Los Angeles

  1986

• B.S., Computer Science

  University of California, Los Angeles

  1984

Awards & honors

• 2017 Journal of Physical Chemistry/PHYS Lectureship
• 2017 OpenEye Outstanding Junior Faculty Award