Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

Predicting the UV–vis spectra of oxazine dyes

(2011) Scott Fleming et al.   Beilstein Journal of Organic Chemistry

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

Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals

(2011) Ulrike Salzner et al.   Journal of Chemical Theory and Computation

Time-Dependent Density-Functional Description of the1LaState in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

(2011) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

A TD-DFT study of the effects of structural variations on the photochemistry of polyenedyes

(2011) Saurabh Agrawal et al.   Chemical Science

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory

(2010) Bryan M. Wong et al.   Journal of Chemical Theory and Computation

Donor–acceptor dyes with fluorine substituted phenylene spacer for dye-sensitized solar cells

(2010) Bo-So Chen et al.   JOURNAL OF MATERIALS CHEMISTRY

Density functional approximations for charge transfer excitations with intermediate spatial overlap

(2010) Ruifang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules

(2009) Amaresh Mishra et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Time-dependent density functional theory study of squaraine dye-sensitized solar cells

(2009) Dario Rocca et al.   CHEMICAL PHYSICS LETTERS

Charge-resonance excitations in symmetric molecules – Comparison of linear response DFT with CC3 for the excited states of a model dimer

(2009) Thomas S. Kuhlman et al.   CHEMICAL PHYSICS LETTERS

Excited state surfaces in density functional theory: A new twist on an old problem

(2009) Paul Wiggins et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Simple organic molecules bearing a 3,4-ethylenedioxythiophene linker for efficient dye-sensitized solar cells

(2008) Wei-Hsin Liu et al.   CHEMICAL COMMUNICATIONS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach 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

New Triphenylamine-Based Dyes for Dye-Sensitized Solar Cells

(2008) Wei Xu et al.   Journal of Physical Chemistry C