Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study

Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence

(2013) Conor Hogan et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Effects at Organic Semiconductor Interfaces: A Mechanism for “Cold” Exciton Breakup

(2013) Shane R. Yost et al.   Journal of Physical Chemistry C

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

(2012) H. Hübener et al.   EUROPEAN PHYSICAL JOURNAL B

Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

(2012) Fabien Bruneval   JOURNAL OF CHEMICAL PHYSICS

Charge transfer excitations in cofacial fullerene-porphyrin complexes

(2012) Rajendra R. Zope et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

(2012) M. J. van Setten et al.   Journal of Chemical Theory and Computation

Mechanism of Mobile Charge Carrier Generation in Blends of Conjugated Polymers and Fullerenes: Significance of Charge Delocalization and Excess Free Energy

(2012) D. H. K. Murthy et al.   Journal of Physical Chemistry C

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Benchmark ofGWmethods for azabenzenes

(2012) Noa Marom et al.   PHYSICAL REVIEW B

Many-body Green's function study of coumarins for dye-sensitized solar cells

(2012) Carina Faber et al.   PHYSICAL REVIEW B

Strategy for finding a reliable starting point forG0W0demonstrated for molecules

(2012) Thomas Körzdörfer et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso et al.   PHYSICAL REVIEW B

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study

(2012) I. Duchemin et al.   PHYSICAL REVIEW LETTERS

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

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics

(2011) Eric B. Isaacs et al.   Journal of Physical Chemistry Letters

Why Holes and Electrons Separate So Well in Polymer/Fullerene Photovoltaic Cells

(2011) David P. McMahon et al.   Journal of Physical Chemistry Letters

Electronic structure of copper phthalocyanine fromG0W0calculations

(2011) Noa Marom et al.   PHYSICAL REVIEW B

Electron-phonon coupling in the C60fullerene within the many-bodyGWapproach

(2011) Carina Faber et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

All-electronGWmethods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules

(2011) San-Huang Ke   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles

(2010) Tamar Stein et al.   JOURNAL OF CHEMICAL PHYSICS

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex

(2010) Prasenjit Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Transfer State Versus Hot Exciton Dissociation in Polymer−Fullerene Blended Solar Cells

(2010) Jiye Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Theory of interfacial charge-transfer complex photophysics inπ-conjugated polymer-fullerene blends

(2010) K. Aryanpour et al.   PHYSICAL REVIEW B

Supramolecular fullerene/porphyrin charge transfer interaction studied by absorption spectrophotometric method

(2009) Partha Mukherjee et al.   CHEMICAL PHYSICS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

(2009) Maurizia Palummo et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60Molecular Triad

(2009) Tunna Baruah et al.   Journal of Chemical Theory and Computation

Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory

(2009) Yuchen Ma et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

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

Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60Solar Cells: Theoretical Insight into the Impact of Interface Geometry

(2009) Yuanping Yi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation

(2009) Myrta Grüning et al.   NANO LETTERS

Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening

(2009) Yuchen Ma et al.   PHYSICAL REVIEW B

Free Energy Control of Charge Photogeneration in Polythiophene/Fullerene Solar Cells: The Influence of Thermal Annealing on P3HT/PCBM Blends

(2008) Tracey M. Clarke et al.   ADVANCED FUNCTIONAL MATERIALS

Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study

(2008) Bryan M. Wong et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-Chemical Approach to Electronic Coupling:  Application to Charge Separation and Charge Recombination Pathways in a Model Molecular Donor−Acceptor System for Organic Solar Cells

(2008) Tsutomu Kawatsu et al.   Journal of Physical Chemistry C

Charge Carrier Formation in Polythiophene/Fullerene Blend Films Studied by Transient Absorption Spectroscopy

(2008) Hideo Ohkita et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coulomb Barrier for Charge Separation at an Organic Semiconductor Interface

(2008) Matthias Muntwiler et al.   PHYSICAL REVIEW LETTERS