Model-independent determination of the degree of charge transfer in molecular and metal complexes

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

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

(2012) J. Fine et al.   MOLECULAR PHYSICS

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

(2012) Tanguy Van Regemorter et al.   THEORETICAL CHEMISTRY ACCOUNTS

Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study

(2011) Lingyun Zhu et al.   CHEMISTRY OF MATERIALS

The triplet state of organo-transition metal compounds. Triplet harvesting and singlet harvesting for efficient OLEDs

(2011) Hartmut Yersin et al.   COORDINATION CHEMISTRY REVIEWS

Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

(2011) John S. Sears et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

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

Design of Efficient Ambipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives

(2011) Dongwook Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells

(2010) Yuanping Yi et al.   JOURNAL OF MATERIALS CHEMISTRY

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

Electronic Evolution of Poly(3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals

(2008) Eung-Gun Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY