Machine learning for quantum dynamics: deep learning of excitation energy transfer properties

The many-body expansion combined with neural networks

(2017) Kun Yao et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-Dynamics Relation in Physically-Plausible Multi-Chromophore Systems

(2017) George C. Knee et al.   Journal of Physical Chemistry Letters

Using coherence to enhance function in chemical and biophysical systems

(2017) Gregory D. Scholes et al.   NATURE

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Absence of Selection for Quantum Coherence in the Fenna–Matthews–Olson Complex: A Combined Evolutionary and Excitonic Study

(2017) Stéphanie Valleau et al.   ACS Central Science

Geometry, Supertransfer, and Optimality in the Light Harvesting of Purple Bacteria

(2016) Sima Baghbanzadeh et al.   Journal of Physical Chemistry Letters

Distinguishing the roles of energy funnelling and delocalization in photosynthetic light harvesting

(2016) Sima Baghbanzadeh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale model of light harvesting by photosystem II in plants

(2016) Kapil Amarnath et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficiency of energy funneling in the photosystem II supercomplex of higher plants

(2016) Christoph Kreisbeck et al.   Chemical Science

Machine learning exciton dynamics

(2016) Florian Häse et al.   Chemical Science

Tracking the coherent generation of polaron pairs in conjugated polymers

(2016) Antonietta De Sio et al.   Nature Communications

Vibronic Enhancement of Algae Light Harvesting

(2016) Jacob C. Dean et al.   Chem

Explicit Correlated Exciton-Vibrational Dynamics of the FMO Complex

(2015) J. Schulze et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes

(2014) Christoph Kreisbeck et al.   Journal of Chemical Theory and Computation

Quantum coherence in photosynthesis for efficient solar-energy conversion

(2014) Elisabet Romero et al.   Nature Physics

Hierarchy of Stochastic Pure States for Open Quantum System Dynamics

(2014) D. Suess et al.   PHYSICAL REVIEW LETTERS

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

The role of non-equilibrium vibrational structures in electronic coherence and recoherence in pigment–protein complexes

(2013) A. W. Chin et al.   Nature Physics

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

Structure–dynamics relationship in coherent transport through disordered systems

(2013) Stefano Mostarda et al.   Nature Communications

Visualizing charge separation in bulk heterojunction organic solar cells

(2013) D. Amarasinghe Vithanage et al.   Nature Communications

Reduced hierarchy equations of motion approach with Drude plus Brownian spectral distribution: Probing electron transfer processes by means of two-dimensional correlation spectroscopy

(2012) Yoshitaka Tanimura   JOURNAL OF CHEMICAL PHYSICS

Origin of Long-Lived Coherences in Light-Harvesting Complexes

(2012) Niklas Christensson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-Lived Electronic Coherence in Dissipative Exciton Dynamics of Light-Harvesting Complexes

(2012) Christoph Kreisbeck et al.   Journal of Physical Chemistry Letters

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics

(2012) Askat E. Jailaubekov et al.   NATURE MATERIALS

Modelling of oscillations in two-dimensional echo-spectra of the Fenna–Matthews–Olson complex

(2012) Birgit Hein et al.   NEW JOURNAL OF PHYSICS

High-Performance Solution of Hierarchical Equations of Motion for Studying Energy Transfer in Light-Harvesting Complexes

(2011) Christoph Kreisbeck et al.   Journal of Chemical Theory and Computation

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Optimal networks for excitonic energy transport

(2011) Torsten Scholak et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Lessons from nature about solar light harvesting

(2011) Gregory D. Scholes et al.   Nature Chemistry

Structure-based simulation of linear optical spectra of the CP43 core antenna of photosystem II

(2011) Frank Müh et al.   PHOTOSYNTHESIS RESEARCH

Exciton transfer dynamics and quantumness of energy transfer in the Fenna-Matthews-Olson complex

(2011) P. Nalbach et al.   PHYSICAL REVIEW E

Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature

(2010) Elisabetta Collini et al.   NATURE

Distribution of entanglement in light-harvesting complexes and their quantum efficiency

(2010) Francesca Fassioli et al.   NEW JOURNAL OF PHYSICS

Functional architecture of higher plant photosystem II supercomplexes

(2009) Stefano Caffarri et al.   EMBO JOURNAL

Highly efficient energy excitation transfer in light-harvesting complexes: The fundamental role of noise-assisted transport

(2009) F. Caruso et al.   JOURNAL OF CHEMICAL PHYSICS

Unified treatment of quantum coherent and incoherent hopping dynamics in electronic energy transfer: Reduced hierarchy equation approach

(2009) Akihito Ishizaki et al.   JOURNAL OF CHEMICAL PHYSICS

Environment-assisted quantum transport

(2009) Patrick Rebentrost et al.   NEW JOURNAL OF PHYSICS

Dynamics of Light Harvesting in Photosynthesis

(2008) Yuan-Chung Cheng et al.   Annual Review of Physical Chemistry

Chlorophyll Fluorescence: A Probe of Photosynthesis In Vivo

(2008) Neil R. Baker   Annual Review of Plant Biology

Spectroscopic Properties of Reaction Center Pigments in Photosystem II Core Complexes: Revision of the Multimer Model

(2008) Grzegorz Raszewski et al.   BIOPHYSICAL JOURNAL

Environment-assisted quantum walks in photosynthetic energy transfer

(2008) Masoud Mohseni et al.   JOURNAL OF CHEMICAL PHYSICS

Light Harvesting in Photosystem II Core Complexes Is Limited by the Transfer to the Trap:  Can the Core Complex Turn into a Photoprotective Mode?

(2008) Grzegorz Raszewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY