Assessment of the ωB97 family for excited-state calculations

Photochromic molecular wires: Insights from theory

(2010) Denis Jacquemin et al.   CHEMICAL PHYSICS LETTERS

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

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

(2010) Sean Bonness et al.   JOURNAL OF CHEMICAL PHYSICS

Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study

(2010) Pekka J. Aittala 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

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

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

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

(2009) Stephan P. A. Sauer 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

Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory

(2009) Lasse Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectral Properties of Spirooxazine Photochromes: TD-DFT Insights

(2009) Aurélie Perrier 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

Density Functionals with Broad Applicability in Chemistry

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

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

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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

(2008) Adrian W. Lange et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

(2007) Denis Jacquemin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY