Publications (from the past ten years)

2024

• Efficiency Limits of Energy Conversion by Light-Driven Redox Chains
  JD Schultz, KA Parker, MJ Therien, DN Beratan – Journal of the American Chemical Society, 2024
• Fluence-Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes
  ZXW Widel, JA Alatis, RH Stephenson, F Mastrocinque, AC Wilcox, … – Journal of the American Chemical Society, 2024
• Coherence in Chemistry: Foundations and Frontiers
  JD Schultz, JL Yuly, EA Arsenault, K Parker, SN Chowdhury, R Dani, … – Chemical Reviews, 2024
• Efficient simulation of open quantum systems coupled to a reservoir through multiple channels
  H Nuomin, J Wu, P Zhang, DN Beratan – The Journal of Chemical Physics, 2024
• Undulating Free Energy Landscapes Buffer Redox Chains from Environmental Fluctuations
  KA Parker, DN Beratan – The Journal of Physical Chemistry B, 2024
• Using Adiabatic Energy Splitting To Compute Dexter Energy Transfer Couplings
  S Bai, P Zhang, DN Beratan – The Journal of Physical Chemistry A, 2024
• Control of Photoinduced Donor-to-Acceptor Transfer Yield with Polarized Light
  Z Zhang, Y Jin, P Zhang, ML Williams, MR Wasielewski… – The Journal of Physical Chemistry C, 2024
• Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics
  M Kang, H Nuomin, SN Chowdhury, JL Yuly, K Sun… – Nature Reviews Chemistry, 2024

2023

• Correlated particle transport enables biological free energy transduction
  K Terai, JL Yuly, P Zhang, DN Beratan – Biophysical Journal, 2023
• Adenine Fine-Tunes DNA Photolyase’s Repair Mechanism
  BJG Rousseau, A Migliore, RJ Stanley, DN Beratan – The Journal of Physical Chemistry B, 2023

2022

• Efficient simulation of open quantum systems coupled to a reservoir through multiple channels
  H Nuomin, J Wu, P Zhang, DN Beratan – arXiv preprint arXiv:2212.06099, 2022
• Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities
  SN Chowdhury, P Zhang, DN Beratan – The Journal of Physical Chemistry Letters, 2022
• Suppressing the entanglement growth in matrix product state evolution of quantum systems through nonunitary similarity transformations
  H Nuomin, FF Song, DN Beratan, P Zhang – Physical Review B, 2022
• Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning
  KA Parker, JD Schultz, N Singh, MR Wasielewski… – The Journal of Physical Chemistry Letters, 2022
• Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture
  H Nuomin, DN Beratan, P Zhang – Physical Review A, 2022

2021

• Multiple hops move electrons from bacteria to rocks
  DN Beratan – Proceedings of the National Academy of Sciences, 2021
• Energy transduction by reversible electron bifurcation
  JL Yuly, P Zhang, DN Beratan – Current Opinion in Electrochemistry, 2021
• Electron ratcheting in self-assembled soft matter
  J Valdiviezo, P Zhang, DN Beratan – The Journal of Chemical Physics, 2021
• Why do most aromatics fail to support hole hopping in the cytochrome c peroxidase–cytochrome c complex?
  X Ru, BR Crane, P Zhang, DN Beratan – The Journal of Physical Chemistry B, 2021
• Efficient and reversible electron bifurcation with either normal or inverted potentials at the bifurcating cofactor
  JL Yuly, P Zhang, X Ru, K Terai, N Singh, DN Beratan – Chem, 2021
• Delocalization-assisted transport through nucleic acids in molecular junctions
  J Valdiviezo, C Clever, E Beall, A Pearse, Y Bae… – Biochemistry, 2021

2020

• Correlation between charge transport and base excision repair in the MutY–DNA glycosylase
  RD Teo, X Du, HLT Vera, A Migliore, DN Beratan – The Journal of Physical Chemistry B, 2020
• Universal free-energy landscape produces efficient and reversible electron bifurcation
  JL Yuly, P Zhang, CE Lubner, JW Peters, DN Beratan – Proceedings of the National Academy of Sciences, 2020
• Predicting dexter energy transfer interactions from molecular orbital overlaps
  S Bai, P Zhang, DN Beratan – The Journal of Physical Chemistry C, 2020
• The protein bridge between redox centres
  DN Beratan, JN Onuchic – Protein electron transfer, 2020
• Electrostatic field-induced oscillator strength focusing in molecules
  L Zheng, A Migliore, DN Beratan – The Journal of Physical Chemistry B, 2020
• Autobiography of David N. Beratan
  DN Beratan – The Journal of Physical Chemistry B, 2020
• Mutation effects on charge transport through the p58c iron–sulfur protein
  RD Teo, A Migliore, DN Beratan – Chemical Science, 2020

2019

• Mapping hole hopping escape routes in proteins
  RD Teo, R Wang, ER Smithwick, A Migliore… – Proceedings of the National Academy of Sciences, 2019
• Engineering opposite electronic polarization of singlet and triplet states increases the yield of high-energy photoproducts
  NF Polizzi, T Jiang, DN Beratan, MJ Therien – Proceedings of the National Academy of Sciences, 2019
• Why are DNA and protein electron transfer so different?
  DN Beratan – Annual review of physical chemistry, 2019
• Assessing possible mechanisms of micrometer-scale electron transfer in heme-free Geobacter sulfurreducens pili
  X Ru, P Zhang, DN Beratan – The Journal of Physical Chemistry B, 2019
• Charge transfer between [4Fe4S] proteins and DNA is unidirectional: Implications for biomolecular signaling
  RD Teo, BJG Rousseau, ER Smithwick, R Di Felice… – Chem, 2019
• Electron bifurcation: progress and grand challenges
  JL Yuly, CE Lubner, P Zhang, DN Beratan, JW Peters – Chemical Communications, 2019
• Quantum interferences among Dexter energy transfer pathways
  S Bai, P Zhang, P Antoniou, SS Skourtis, DN Beratan – Faraday Discussions, 2019
• A single AT–GC exchange can modulate charge transfer-induced p53–DNA dissociation
  RD Teo, ER Smithwick, A Migliore, DN Beratan – Chemical Communications, 2019

2018

• Editorial overview: Biological pathways for electrons, protons and photo-excitations.
  SS Skourtis, DN Beratan – Current Opinion in Chemical Biology, 2018
• A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer
  Z Ma, P Antoniou, P Zhang, SS Skourtis, DN Beratan – Journal of Chemical Theory and Computation, 2018
• Determinants of photolyase’s DNA repair mechanism in mesophiles and extremophiles
  BJG Rousseau, S Shafei, A Migliore, RJ Stanley… – Journal of the American Chemical Society, 2018
• Improving solar cell performance using quantum dot triad charge-separation engines
  R Liu, BP Bloom, DH Waldeck, P Zhang, DN Beratan – The Journal of Physical Chemistry C, 2018
• Electron transfer characteristics of 2′-deoxy-2′-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability
  RD Teo, K Terai, A Migliore, DN Beratan – Physical Chemistry Chemical Physics, 2018
• How can infra-red excitation both accelerate and slow charge transfer in the same molecule?
  Z Ma, Z Lin, CM Lawrence, IV Rubtsov, P Antoniou… – Chemical Science, 2018

2017

• De novo design of a hyperstable non-natural protein–ligand complex with sub-Å accuracy
  NF Polizzi, Y Wu, T Lemmin, AM Maxwell, SQ Zhang… – Nature chemistry, 2017
• Electron bifurcation: thermodynamics and kinetics of two-electron brokering in biological redox chemistry
  P Zhang, JL Yuly, CE Lubner, DW Mulder, PW King… – Accounts of chemical research, 2017
• Charge and spin transport through nucleic acids
  DN Beratan, R Naaman, DH Waldeck – Current Opinion in Electrochemistry, 2017
• Controlling the electron-transfer kinetics of quantum-dot assemblies
  R Liu, BP Bloom, DH Waldeck, P Zhang, DN Beratan – The Journal of Physical Chemistry C, 2017

2016

• Hot holes break the speed limit
  DN Beratan, DH Waldeck – Nature Chemistry, 2016
• Mean first‐passage times in biology
  NF Polizzi, MJ Therien, DN Beratan – Israel journal of chemistry, 2016
• DNA charge transport: Moving beyond 1D
  Y Zhang, WB Zhang, C Liu, P Zhang, A Balaeff… – Surface Science, 2016
• Dexter energy transfer pathways
  SS Skourtis, C Liu, P Antoniou, AM Virshup… – Proceedings of the National Academy of Sciences, 2016
• Coarse-grained theory of biological charge transfer with spatially and temporally correlated noise
  C Liu, DN Beratan, P Zhang – The Journal of Physical Chemistry B, 2016
• Diverse optimal molecular libraries for organic light-emitting diodes
  C Rupakheti, R Al-Saadon, Y Zhang, AM Virshup… – Journal of Chemical Theory and Computation, 2016
• Where is the electronic oscillator strength? Mapping oscillator strength across molecular absorption spectra
  L Zheng, NF Polizzi, AR Dave, A Migliore, DN Beratan – The Journal of Physical Chemistry A, 2016
• Photoinduced electron transfer elicits a change in the static dielectric constant of a de novo designed protein
  NF Polizzi, MJ Eibling, JM Perez-Aguilar, J Rawson… – Journal of the American Chemical Society, 2016

2015

• Conformationally gated charge transfer in DNA three-way junctions
  Y Zhang, RM Young, AK Thazhathveetil, APN Singh… – The Journal of Physical Chemistry Letters, 2015
• Two-electron transfer pathways
  J Lin, D Balamurugan, P Zhang, SS Skourtis… – The Journal of Physical Chemistry B, 2015
• Sensing of molecules using quantum dynamics
  A Migliore, R Naaman, DN Beratan – Proceedings of the National Academy of Sciences, 2015
• Strategy to discover diverse optimal molecules in the small molecule universe
  C Rupakheti, A Virshup, W Yang, DN Beratan – Journal of chemical information and modeling, 2015
• Charge transfer in dynamical biosystems, or the treachery of (static) images
  DN Beratan, C Liu, A Migliore, NF Polizzi, SS Skourtis… – Accounts of chemical research, 2015
• Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime
  P Antoniou, Z Ma, P Zhang, DN Beratan, SS Skourtis – Physical Chemistry Chemical Physics, 2015

2014

• Biological charge transfer via flickering resonance
  Y Zhang, C Liu, A Balaeff, SS Skourtis, DN Beratan – Proceedings of the National Academy of Sciences, 2014
• Biochemistry and theory of proton-coupled electron transfer
  A Migliore, NF Polizzi, MJ Therien, DN Beratan – Chemical reviews, 2014
• Structural and electronic properties of bare and capped Cd33Se33 and Cd33Te33 quantum dots
  AE Kuznetsov, DN Beratan – The Journal of Physical Chemistry C, 2014
• Breaking the simple proportionality between molecular conductances and charge transfer rates
  R Venkatramani, E Wierzbinski, DH Waldeck… – Faraday discussions, 2014