Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples

A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution

(2011) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

(2010) Denis Jacquemin et al.   CHEMICAL PHYSICS

Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory

(2010) Denis Jacquemin et al.   CHEMICAL PHYSICS LETTERS

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

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

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

Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

(2010) Mario R. Silva-Junior et al.   Journal of Chemical Theory and Computation

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

(2010) Ciro A. Guido et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights

(2010) Denis Jacquemin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

(TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution

(2010) Bastian Klaumünzer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

Assessment of the ωB97 family for excited-state calculations

(2010) Denis Jacquemin et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values

(2009) Toshiyuki Tsuji et al.   CHEMICAL PHYSICS LETTERS

TDDFT-calculations of Vis/NIR absorbing compounds

(2009) Jürgen Fabian   DYES AND PIGMENTS

On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

(2009) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

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

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

Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study

(2009) Cyril Peltier et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†

(2009) Roberto Improta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

(2009) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Simulation of Optical Properties in Dyes

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

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

(2008) Denis Jacquemin et al.   CHEMICAL PHYSICS LETTERS

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

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

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior 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