Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

Highly Efficient Singlet-Singlet Energy Transfer in Light-Harvesting [60,70]Fullerene-4-Amino-1,8-naphthalimide Dyads

(2013) Patricia Remón et al.   CHEMPHYSCHEM

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules

(2013) Stefan Grimme   JOURNAL OF CHEMICAL PHYSICS

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

(2013) Igor Schapiro et al.   Journal of Chemical Theory and Computation

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic excitations from a linear-response range-separated hybrid scheme

(2013) Elisa Rebolini et al.   MOLECULAR PHYSICS

Computational study of porphyrin-based dyes with better performance

(2013) Xiong Gu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations

(2013) Jinxia Liang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

(2012) Pratibha Dev et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes

(2012) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

(2012) Nina O. C. Winter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models

(2011) Nanna Holmgaard List et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The performance and relationship among range-separated schemes for density functional theory

(2011) Kiet A. Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Localization in some discontinuously and randomly driven quantum systems

(2009) S. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of excitation energies for conjugated polymers using time-dependent density functional theory

(2009) Jianmin Tao et al.   PHYSICAL REVIEW B

An organometallic route to long helicenes

(2009) P. Sehnal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS