Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening

Thiophene-Containing Pechmann Dyes and Related Compounds: Synthesis, and Experimental and DFT Characterisation

(2011) Eric Assen B. Kantchev et al.   CHEMISTRY-A EUROPEAN JOURNAL

Theoretical design and screening of panchromatic phthalocyanine sensitizers derived from TT1 for dye-sensitized solar cells

(2011) Linlin Yang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Double Lactonization in Triarylamine-Conjugated Dimethyl Diethynylfumarate: Formation of Intensely Colored and Luminescent Quadrupolar Molecules Including a Missing Structural Isomer of Pechmann Dyes

(2011) Mikihiro Hayashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

(2011) Denis Jacquemin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thiophene-Containing Pechmann Dye Derivatives

(2010) Tyler B. Norsten et al.   ORGANIC LETTERS

TDDFT-calculations of Vis/NIR absorbing compounds

(2009) Jürgen Fabian   DYES AND PIGMENTS

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

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

Application of time-dependent density-functional theory to molecules and nanostructures

(2009) Igor Vasiliev et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells

(2009) Ruimin Ma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Simulation of Optical Properties in Dyes

(2008) Denis Jacquemin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   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

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation