Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

Red-luminescent biphosphine stabilized ‘Cu12S6’ cluster molecules

(2014) Xiao-Xun Yang et al.   CHEMICAL COMMUNICATIONS

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

(2014) K. Mori et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules

(2013) Daoling Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE

(2013) Michael Kühn et al.   Journal of Chemical Theory and Computation

Correlating Experimental Photophysical Properties of Iridium(III) Complexes to Spin–Orbit Coupled TDDFT Predictions

(2013) Jarod M. Younker et al.   Journal of Physical Chemistry C

[2.2]Paracyclophanediyldiphosphane Complexes of Gold

(2012) Christian Sarcher et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory

(2012) A. R. G. Smith et al.   INORGANIC CHEMISTRY

Synthesis, Structure, and Characterization of Dinuclear Copper(I) Halide Complexes with P^N Ligands Featuring Exciting Photoluminescence Properties

(2012) Daniel M. Zink et al.   INORGANIC CHEMISTRY

Spin–Orbit Treatment of UV–vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl–Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis

(2012) Radka Heydová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states

(2012) J. Fine et al.   MOLECULAR PHYSICS

Electronic correlations in organometallic complexes

(2011) A.C. Jacko et al.   CHEMICAL PHYSICS LETTERS

Phosphorescence Energies of Organic Light-Emitting Diodes from Spin-Flip Tamm-Dancoff Approximation Time-Dependent Density Functional Theory

(2011) Michael Kühn et al.   CHEMPHYSCHEM

Spin-Orbit Coupling in Phosphorescent Iridium(III) Complexes

(2011) Arthur R. G. Smith et al.   CHEMPHYSCHEM

Theoretical Study of Phosphorescence of Iridium Complexes with Fluorine-Substituted Phenylpyridine Ligands

(2011) Xin Li et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

(2011) Etienne Baranoff et al.   INORGANIC CHEMISTRY

Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes

(2011) Etienne Baranoff et al.   INORGANIC CHEMISTRY

Relativistic effects in a phosphorescent Ir(III) complex

(2011) A. R. G. Smith et al.   PHYSICAL REVIEW B

High-Efficiency Blue and White Organic Light-Emitting Devices Incorporating a Blue Iridium Carbene Complex

(2010) Hisahiro Sasabe et al.   ADVANCED MATERIALS

Theoretical study on the electron transfer and phosphorescent properties of iridium(iii) complexes with 2-phenylpyridyl and 8-hydroxyquinolate ligands

(2010) Li-Li Shi et al.   DALTON TRANSACTIONS

fac-Ir(ppy)3: Structures in the Gas-Phase and of a New Solid Modification

(2010) Raphael J. F. Berger et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

The Triplet State offac-Ir(ppy)3

(2010) Thomas Hofbeck et al.   INORGANIC CHEMISTRY

Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials

(2010) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical design of phosphorescence parameters for organic electro-luminescence devices based on iridium complexes

(2009) Boris Minaev et al.   CHEMICAL PHYSICS

Emissive or Nonemissive? A Theoretical Analysis of the Phosphorescence Efficiencies of Cyclometalated Platinum(II) Complexes

(2009) Glenna So-Ming Tong et al.   CHEMISTRY-A EUROPEAN JOURNAL

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

(2009) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic properties of cyclometallated iridium complexes by TDDFT

(2009) Filippo De Angelis et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Tailoring the Photoluminescence Properties of Ionic Iridium Complexes

(2009) Rachida Terki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revised relativistic basis sets for the 5d elements Hf–Hg

(2009) Kenneth G. Dyall et al.   THEORETICAL CHEMISTRY ACCOUNTS

Controlling the Radiative Rate of Deep-Blue Electrophosphorescent Organometallic Complexes by Singlet-Triplet Gap Engineering

(2008) Stephan Haneder et al.   ADVANCED MATERIALS

Densities, Viscosities, Refractive Indexes, and Surface Tensions for Binary and Ternary Mixtures of Tetrahydofuran, 2-Propanol, and 2,2,4-Trimethylpentane

(2008) Hsu-Chen Ku et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA