Ionization potentials and electron affinities from reduced-density-matrix functional theory

Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

Ionization potentials, electron affinities, and vibrational frequencies of Ge n (n=5–10) neutrals and charged ions from density functional theory

Theoretical determination of electron affinity and ionization potential of DNA and RNA bases

The ionization potentials and electron affinities of thymine, cytosine, adenine, guanine, and uracil were determined at density functional level using different exchange-correlation functionals and basis sets. Results showed that the computed ionization potentials are very close to the experimental counterparts. The sign of adiabatic electron affinities of adenine, thymine, and uracil is unaffe...

An Investigation of the Performance of a Hybrid of Hartree-Fock and Density Functional Theory

We explore a hybrid methodology in which the Hartree-Fock energy and density are combined with the nonlocal exchange functional of Becke ( 1988) and the nonlocal correlation functional of Lee, Yang and Pam ( 1988) to yield an estimate of the Schriidinger total energy. The resulting mean absolute deviation from a large number of experimental atomization energies, ionization potentials, electron ...

Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory.

The optical absorption spectra of a family of four n-type conjugated oligomers, oligoquinolines, which can be commercially used to develop high-performance light-emitting diodes for their many desirable properties, have been recently calculated from time-depedent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. In this work, ...