Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations

(2010) Seth Difley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Probing and Modeling the Absorption of Retinal Protein Chromophores in Vacuo

(2010) Jyoti Rajput et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

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

Erratum: “An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)” [J. Chem. Phys. 127, 154109 (2007)]

(2009) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search

(2009) Wenkel Liang et al.   JOURNAL OF CHEMICAL PHYSICS

On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.

(2009) Tom Ziegler et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz 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

Rydberg energies using excited state density functional theory

(2008) Chiao-Lun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study

(2008) Fabrizio Santoro et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Starburst Triarylamine Based Dyes for Efficient Dye-Sensitized Solar Cells

(2008) Zhijun Ning et al.   JOURNAL OF ORGANIC CHEMISTRY

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Substituent Effects in Pentacenes: Gaining Control over HOMO−LUMO Gaps and Photooxidative Resistances

(2008) Irvinder Kaur et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Real-time resolution of the causality paradox of time-dependent density-functional theory

(2008) Giovanni Vignale   PHYSICAL REVIEW A

Adapting approximate-memory potentials for time-dependent density functional theory

(2008) Yair Kurzweil et al.   PHYSICAL REVIEW B

Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

(2008) Jeppe Gavnholt et al.   PHYSICAL REVIEW B

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