Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

Communication: One third: A new recipe for the PBE0 paradigm

(2013) Ciro A. Guido et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution

(2013) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

(2013) Diane Bousquet et al.   Journal of Chemical Theory and Computation

On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor

(2013) Ciro A. Guido et al.   Journal of Chemical Theory and Computation

A close inspection of the charge-transfer excitation by TDDFT with various functionals: An application of orbital- and density-based analyses

(2012) Hiroya Nitta et al.   CHEMICAL PHYSICS

Note: Theoretical mixing coefficients for hybrid functionals

(2012) Pietro Cortona   JOURNAL OF CHEMICAL PHYSICS

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Manipulating molecules

(2012) Katharine Moore et al.   Nature Chemistry

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

(2011) Tangui Le Bahers et al.   Journal of Chemical Theory and Computation

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

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

Nonadiabatic Simulations of Exciton Dissociation in Poly-p-phenylenevinylene Oligomers

(2010) Michael J. Bedard-Hearn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Effect of chemical change on TDDFT accuracy: orbital overlap perspective of the hydrogenation of retinal

(2010) Austin D. Dwyer et al.   PHYSICAL CHEMISTRY 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

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

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

TDDFT diagnostic testing and functional assessment for triazene chromophores

(2009) Michael J. G. Peach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoexcitation of 11-Z-cis-7,8-dihydro retinal and 11-Z-cis retinal: A comparative computational study

(2008) Ryan R. Zaari et al.   CHEMICAL PHYSICS LETTERS

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

(2008) Mary A. Rohrdanz 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

Delocalisation in conjugated triazene chromophores: Insights from theory

(2007) Julien Preat et al.   CHEMICAL PHYSICS LETTERS