Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals

Breaking Down the Problem: Optical Transitions, Electronic Structure, and Photoconductivity in Conjugated Polymer PCDTBT and in Its Separate Building Blocks

(2012) Natalie Banerji et al.   Journal of Physical Chemistry C

Communication: Tailoring the optical gap in light-harvesting molecules

(2011) A. Karolewski et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution

(2011) Natalia Kuritz et al.   Journal of Chemical Theory and Computation

Benzothiadiazole-Dithienopyrrole Donor–Acceptor–Donor and Acceptor–Donor–Acceptor Triads: Synthesis and Optical, Electrochemical, and Charge-Transport Properties

(2011) Lauren E. Polander et al.   Journal of Physical Chemistry C

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

(2011) Chad Risko et al.   Chemical Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Efficient Polymer Solar Cells Based on the Copolymers of Benzodithiophene and Thienopyrroledione

(2010) Yong Zhang et al.   CHEMISTRY OF MATERIALS

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

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Polymer solar cells with enhanced open-circuit voltage and efficiency

(2009) Hsiang-Yu Chen et al.   Nature Photonics

Bulk heterojunction solar cells with internal quantum efficiency approaching 100%

(2009) Sung Heum Park et al.   Nature Photonics

Hybrid functionals with local range separation

(2008) Aliaksandr V. Krukau et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Control in Energy Levels of Conjugated Polymers for Photovoltaic Application

(2008) Yongye Liang et al.   Journal of Physical Chemistry C

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS