Quantum dynamical studies of ultrafast charge separation in nanostructured organic polymer materials: Effects of vibronic interactions and molecular packing

Vibronic coupling in organic semiconductors for photovoltaics

(2017) Antonietta De Sio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tensor Networks and Hierarchical Tensors for the Solution of High-Dimensional Partial Differential Equations

(2016) Markus Bachmayr et al.   FOUNDATIONS OF COMPUTATIONAL MATHEMATICS

The particle-hole map: Formal derivation and numerical implementation

(2016) Yonghui Li et al.   JOURNAL OF CHEMICAL PHYSICS

Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections

(2016) Hiroyuki Tamura   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Packing Determines Charge Separation in a Liquid Crystalline Bisthiophene–Perylene Diimide Donor–Acceptor Material

(2016) Matthias Polkehn et al.   Journal of Physical Chemistry Letters

Charge Separation and Recombination at Polymer–Fullerene Heterojunctions: Delocalization and Hybridization Effects

(2016) Gabriele D’Avino et al.   Journal of Physical Chemistry Letters

Controlling charge separation and recombination by chemical design in donor–acceptor dyads

(2016) Li Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tracking the coherent generation of polaron pairs in conjugated polymers

(2016) Antonietta De Sio et al.   Nature Communications

Molecular Understanding of Fullerene - Electron Donor Interactions in Organic Solar Cells

(2016) Sean M. Ryno et al.   Advanced Energy Materials

Model space diabatization for quantum photochemistry

(2015) Shaohong L. Li et al.   JOURNAL OF CHEMICAL PHYSICS

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene–Fullerene Heterojunctions

(2015) Miquel Huix-Rotllant et al.   Journal of Physical Chemistry Letters

Challenges and Opportunities in the Development of Conjugated Block Copolymers for Photovoltaics

(2015) Youngmin Lee et al.   MACROMOLECULES

Zipper-like molecular packing of donor–acceptor conjugated co-oligomers based on perylenediimide

(2015) Laure Biniek et al.   Journal of Materials Chemistry C

H- and J-Aggregate Behavior in Polymeric Semiconductors

(2014) Frank C. Spano et al.   Annual Review of Physical Chemistry

An analytic mapping of oligomer potential energy surfaces to an effective Frenkel model

(2014) Robert Binder et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes

(2014) Hao Li et al.   Journal of Chemical Theory and Computation

Relationship between Interchain Interaction, Exciton Delocalization, and Charge Separation in Low-Bandgap Copolymer Blends

(2014) Zhi Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perylenediimide-Based Donor–Acceptor Dyads and Triads: Impact of Molecular Architecture on Self-Assembling Properties

(2014) Pierre-Olivier Schwartz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

(2014) Stefanie A. Bäppler et al.   PHYSICAL REVIEW A

When Electrons Leave Holes in Organic Solar Cells

(2014) J.-L. Bredas   SCIENCE

Coherent ultrafast charge transfer in an organic photovoltaic blend

(2014) S. M. Falke et al.   SCIENCE

Quantum dynamics of ultrafast exciton relaxation on a minimal lattice

(2014) Jan Wahl et al.   Computational and Theoretical Chemistry

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

(2013) Ke R. Yang et al.   CHEMICAL PHYSICS LETTERS

Coherent exciton transport driven by torsional dynamics: a quantum dynamical study of phenylene-vinylene type conjugated systems

(2013) R. Binder et al.   FARADAY DISCUSSIONS

A multiscale modeling study of loss processes in block-copolymer-based solar cell nanodevices

(2013) Sergii Donets et al.   JOURNAL OF CHEMICAL PHYSICS

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Femtosecond Spectroscopic Study of Photoinduced Charge Separation and Recombination in the Donor–Acceptor Co-Oligomers for Solar Cells

(2013) Bing-Rong Gao et al.   Journal of Physical Chemistry C

Energetics of Electron–Hole Separation at P3HT/PCBM Heterojunctions

(2013) Gabriele D’Avino et al.   Journal of Physical Chemistry C

Potential Barrier and Excess Energy for Electron–Hole Separation from the Charge-Transfer Exciton at Donor–Acceptor Heterojunctions of Organic Solar Cells

(2013) Hiroyuki Tamura et al.   Journal of Physical Chemistry C

Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System

(2013) Itamar Borges et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation

(2013) Hiroyuki Tamura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conjugated Block Copolymer Photovoltaics with near 3% Efficiency through Microphase Separation

(2013) Changhe Guo et al.   NANO LETTERS

Efficient charge generation by relaxed charge-transfer states at organic interfaces

(2013) Koen Vandewal et al.   NATURE MATERIALS

Charge and energy transfer in a bithiophene perylenediimide based donor–acceptor–donor system for use in organic photovoltaics

(2013) Jan Wenzel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

(2013) Héctor Vázquez et al.   PHYSICAL REVIEW B

Unraveling the chromophoric disorder of poly(3-hexylthiophene)

(2013) A. Thiessen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes

(2013) S. Gelinas et al.   SCIENCE

Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction

(2012) Hiroyuki Tamura et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Exciton Dynamics in Disordered Poly(p-phenylenevinylene). 2. Exciton Diffusion

(2012) William Barford et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exciton Dynamics in Disordered Poly(p-phenylenevinylene). 1. Ultrafast Interconversion and Dynamical Localization

(2012) Oliver Robert Tozer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Charge-Transfer State Dynamics Following Hole and Electron Transfer in Organic Photovoltaic Devices

(2012) Artem A. Bakulin et al.   Journal of Physical Chemistry Letters

On the Energetic Dependence of Charge Separation in Low-Band-Gap Polymer/Fullerene Blends

(2012) Stoichko D. Dimitrov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Role of intermolecular charge delocalization on electron transport in fullerene aggregates

(2012) Hiroyuki Tamura et al.   PHYSICAL REVIEW B

Long-range exciton dissociation in organic solar cells

(2012) D. Caruso et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors

(2012) A. A. Bakulin et al.   SCIENCE

Time-dependent transition density matrix

(2011) Yonghui Li et al.   CHEMICAL PHYSICS

Communication: Universal Markovian reduction of Brownian particle dynamics

(2011) R. Martinazzo et al.   JOURNAL OF CHEMICAL PHYSICS

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics

(2011) Hiroyuki Tamura et al.   Journal of Physical Chemistry C

Sub-100 fs charge transfer in a novel donor–acceptor–donor triad organized in a smectic film

(2011) T. Roland et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unraveling a Brownian particle’s memory with effective mode chains

(2011) R. Martinazzo et al.   PHYSICAL REVIEW E

Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells

(2010) Carsten Deibel et al.   ADVANCED MATERIALS

Charge Generation and Recombination Dynamics in Poly(3-hexylthiophene)/Fullerene Blend Films with Different Regioregularities and Morphologies

(2010) Jiamo Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

(2009) Chao-Ping Hsu   ACCOUNTS OF CHEMICAL RESEARCH

Electronic and Vibrational Coherences in Resonance Energy Transfer along MEH-PPV Chains at Room Temperature†

(2009) Elisabetta Collini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Study of Excitation Energy Transfer between Quantum Dots and Dye Molecules

(2009) Hiroyuki Tamura et al.   Journal of Physical Chemistry C

Barrierless Free Carrier Formation in an Organic Photovoltaic Material Measured with Ultrafast Vibrational Spectroscopy

(2009) Ryan D. Pensack et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Monodisperse Co-oligomer Approach toward Nanostructured Films with Alternating Donor−Acceptor Lamellae

(2009) Laju Bu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature

(2009) E. Collini et al.   SCIENCE

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Phonon-Driven Ultrafast Exciton Dissociation at Donor-Acceptor Polymer Heterojunctions

(2008) Hiroyuki Tamura et al.   PHYSICAL REVIEW LETTERS