David N. Beratan
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View article: Design of Light Driven Hole Bifurcating Proteins
Design of Light Driven Hole Bifurcating Proteins Open
Electron bifurcation reactions divide electrons from two-electron donors into high- and low-energy pools by transporting charge on spatially separated low- and high-potential electron hopping pathways. Bifurcation delivers electrons at pot…
View article: Correlated reaction coordinate motion produces non-additive rate enhancement for electron and energy transfer in multi-acceptor structures
Correlated reaction coordinate motion produces non-additive rate enhancement for electron and energy transfer in multi-acceptor structures Open
Molecular structures with multiple donor, bridge, or acceptor units can display quantum interference effects that influence electron and energy transfer (ET and EnT) rates. Recent experiments found a 4- to 5-fold increase in ET rates for d…
View article: Shell Thickness and Heterogeneity Dependence of Triplet Energy Transfer between Core–Shell Quantum Dots and Adsorbed Molecules
Shell Thickness and Heterogeneity Dependence of Triplet Energy Transfer between Core–Shell Quantum Dots and Adsorbed Molecules Open
Quantum dot (QD)-sensitized triplet energy transfer (TET) has found promising applications in photon upconversion and photocatalysis. However, the underlying mechanism of TET in the QD-acceptor complex remains unclear despite the well-deve…
View article: Quantum simulation of spin-boson models with structured bath
Quantum simulation of spin-boson models with structured bath Open
View article: Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings
Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings Open
Two-dimensional electronic spectroscopy (2DES) has enabled significant discoveries in both biological and synthetic energy-transducing systems. Although deriving chemical information from 2DES is a complex task, machine learning (ML) offer…
View article: Design of Light Driven Hole Bifurcating Proteins
Design of Light Driven Hole Bifurcating Proteins Open
Electron bifurcation reactions divide electrons from two-electron donors into high- and low-energy pools by transporting charge on spatially separated low- and high-potential electron hopping pathways. Bifurcation delivers electrons at pot…
View article: Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings
Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings Open
Experimental conditions can both hamper and enhance the capacity of neural networks to map multidimensional electronic spectra to molecular properties.
View article: The influence of protein electrostatics on potential inversion in flavoproteins
The influence of protein electrostatics on potential inversion in flavoproteins Open
Negative (positive) electrostatic potential near the flavin cofactor promotes (reduces) electrochemical potential inversion.
View article: Quantum Simulation of Spin-Boson Models with Structured Bath
Quantum Simulation of Spin-Boson Models with Structured Bath Open
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems that describe many dissipative processes in physical, chemical and biological systems. T…
View article: Coherence in Chemistry: Foundations and Frontiers
Coherence in Chemistry: Foundations and Frontiers Open
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spec…
View article: Undulating Free Energy Landscapes Buffer Redox Chains from Environmental Fluctuations
Undulating Free Energy Landscapes Buffer Redox Chains from Environmental Fluctuations Open
Roller-coaster or undulating free energy landscapes, with alternating high and low potential cofactors, occur frequently in biological redox chains. Yet, there is little understanding of the possible advantages created by these landscapes.…
View article: Quantum Simulation of Spin-Boson Models with Structured Bath
Quantum Simulation of Spin-Boson Models with Structured Bath Open
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems. Trapped ions present a natural platform for simulating the quantum dynamics of such mod…
View article: Inverse chirality-induced spin selectivity effect in chiral assemblies of π-conjugated polymers
Inverse chirality-induced spin selectivity effect in chiral assemblies of π-conjugated polymers Open
View article: Electron-donating functional groups strengthen ligand-induced chiral imprinting on CsPbBr3 quantum dots
Electron-donating functional groups strengthen ligand-induced chiral imprinting on CsPbBr3 quantum dots Open
View article: Issue Information
Issue Information Open
View article: Light-driven electron transfer by Quantum vibronic ratcheting
Light-driven electron transfer by Quantum vibronic ratcheting Open
The optical control of coherence to improve and create a new molecular function is a grand challenge in science. In this work, we present a synthetic strategy to build a donor-donor-acceptor (D1D2A) supramolecular con…
View article: Issue Information
Issue Information Open
View article: Quantum Simulation of Polarized Light-Induced Electron Transfer with a Trapped-Ion Qutrit System
Quantum Simulation of Polarized Light-Induced Electron Transfer with a Trapped-Ion Qutrit System Open
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on electron transfer between two m…
View article: Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics
Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics Open
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
View article: Quantum Simulation of Polarized Light-induced Electron Transfer with A Trapped-ion Qutrit System
Quantum Simulation of Polarized Light-induced Electron Transfer with A Trapped-ion Qutrit System Open
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between t…
View article: Correlated particle transport enables biological free energy transduction
Correlated particle transport enables biological free energy transduction Open
View article: Issue Information
Issue Information Open
colleagues review the current understanding of bone tissue mineralisation and structure, providing a critical outlook on the existing biomimetic strategies of mineralising collagen for bone tissue engineering applications.Featured on the c…
View article: Efficient simulation of open quantum systems coupled to a reservoir through multiple channels
Efficient simulation of open quantum systems coupled to a reservoir through multiple channels Open
The simulation of open quantum systems coupled to a reservoir through multiple channels remains a substantial challenge. This kind of open quantum system arises when considering the radiationless decay of excited states that are coupled to…
View article: Biological free energy transduction is an Achilles heel of mean-field transport theory
Biological free energy transduction is an Achilles heel of mean-field transport theory Open
Studies of nanoscale biological transport often use a mean-field approximation that is exact only when the system is at equilibrium and there are no interactions between particles on different sites in the network. We explore the limitatio…
View article: Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets
Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets Open
Chiral perovskites have generated significant recent interest, yet little is known about how their chiro-optical properties arise. In this study, chiral methylammonium lead halide perovskite nanoplatelets (NPLs) with varied halide and liga…
View article: Interference Between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities
Interference Between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities Open
Cavity polaritonics is capturing the imagination of the chemistry community because of the novel opportunities it creates to direct chemistry. Electron transfer (ET) reactions are among the simplest reactions, and they also underpin bioene…
View article: Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome <i>c</i>, Facilitating Electron Transfer
Cofactor Dynamics Couples the Protein Surface to the Heme in Cytochrome <i>c</i>, Facilitating Electron Transfer Open
Electron transport through biomolecules and in biological transport networks is of great importance to bioenergetics and biocatalysis. More generally, it is of crucial importance to understand how the pathways that connect buried metalloco…
View article: Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers
Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers Open
Understanding how the complex interplay among excitonic interactions, vibronic couplings, and reorganization energy determines coherence-enabled transport mechanisms is a grand challenge with both foundational implications and potential pa…
View article: A Chirality-Based Quantum Leap
A Chirality-Based Quantum Leap Open
There is increasing interest in the study of chiral degrees of freedom occurring in matter and in electromagnetic fields. Opportunities in quantum sciences will likely exploit two main areas that are the focus of this Review: (1) recent ob…
View article: Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture
Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture Open
Modeling open quantum systems -- quantum systems coupled to a bath -- is of\nvalue in condensed matter theory, cavity quantum electrodynamics, nanosciences\nand biophysics. The real-time simulation of open quantum systems was advanced\nsig…