Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles

A complete description of thermodynamic stabilities of molecular crystals

(2022) Venkat Kapil et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization

(2022) Samuele Giannini et al.   Nature Communications

A New Frontier in Exciton Transport: Transient Delocalization

(2022) Alexander J. Sneyd et al.   Journal of Physical Chemistry Letters

Molecular Packing in the Active Layers of Organic Solar Cells Based on Non-Fullerene Acceptors: Impact of Isomerization on Charge Transport, Exciton Dissociation, and Nonradiative Recombination

(2021) Grit Kupgan et al.   ACS Applied Energy Materials

Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport

(2021) Diana Y. Qiu et al.   NANO LETTERS

Efficient energy transport in an organic semiconductor mediated by transient exciton delocalization

(2021) Alexander J. Sneyd et al.   Science Advances

Nuclear dynamics of singlet exciton fission in pentacene single crystals

(2021) Hélène Seiler et al.   Science Advances

Organic photovoltaic modules with new world record efficiencies

(2020) Andreas Distler et al.   PROGRESS IN PHOTOVOLTAICS

Why Are DNA and Protein Electron Transfer So Different?

(2019) David N. Beratan   Annual Review of Physical Chemistry

Chasing the “Killer” Phonon Mode for the Rational Design of Low‐Disorder, High‐Mobility Molecular Semiconductors

(2019) Guillaume Schweicher et al.   ADVANCED MATERIALS

Quantum localization and delocalization of charge carriers in organic semiconducting crystals

(2019) Samuele Giannini et al.   Nature Communications

Electron–phonon coupling from finite differences

(2018) Bartomeu Monserrat   JOURNAL OF PHYSICS-CONDENSED MATTER

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach

(2017) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials

(2016) Simone Fratini et al.   ADVANCED FUNCTIONAL MATERIALS

High order path integrals made easy

(2016) Venkat Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

(2016) Mariana Rossi et al.   PHYSICAL REVIEW LETTERS

Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder

(2015) Juan Aragó et al.   ADVANCED FUNCTIONAL MATERIALS

Exciton dispersion in molecular solids

(2015) Pierluigi Cudazzo et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling

(2015) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Dynamics of the Excitonic Coupling in Organic Crystals

(2015) Juan Aragó et al.   PHYSICAL REVIEW LETTERS

Hierarchical Density Estimates for Data Clustering, Visualization, and Outlier Detection

(2015) Ricardo J. G. B. Campello et al.   ACM Transactions on Knowledge Discovery from Data

Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene

(2014) Sahar Sharifzadeh et al.   ADVANCED FUNCTIONAL MATERIALS

Unified theory of electron–phonon renormalization and phonon-assisted optical absorption

(2014) Christopher E Patrick et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Biological charge transfer via flickering resonance

(2014) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene

(2013) Sahar Sharifzadeh et al.   Journal of Physical Chemistry Letters

Frenkel versus charge-transfer exciton dispersion in molecular crystals

(2013) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene

(2012) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

White organic light-emitting diodes with fluorescent tube efficiency

(2009) Sebastian Reineke et al.   NATURE

Exciton diffusion in energetically disordered organic materials

(2009) Stavros Athanasopoulos et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Triplet energy transfer in conjugated polymers. I. Experimental investigation of a weakly disordered compound

(2008) Lekshmi Sudha Devi et al.   PHYSICAL REVIEW B