相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc-self-interaction effects
Noa Marom et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2009)
Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc-symmetry and symmetry breaking
Noa Marom et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2009)
Self-interaction correction and the optimized effective potential
T. Koerzdoerfer et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Electronic structure of copper phthalocyanine: A comparative density functional theory study
Noa Marom et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Electronic relaxation effects in condensed polyacenes:: A high-resolution photoemission study
M. L. M. Rocco et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Experimental and theoretical identification of valence energy levels and interface dipole trends for a family of (oligo)phenylene-ethynylenethiols adsorbed on gold
Chad Risko et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Orientation-dependent ionization energies and interface dipoles in ordered molecular assemblies
Steffen Duhm et al.
NATURE MATERIALS (2008)
Photoelectron spectra from first principles:: from the many-body to the single-particle picture
Michael Walter et al.
NEW JOURNAL OF PHYSICS (2008)
Electrical response of molecular systems:: The power of self-interaction corrected kohn-sham theory
T. Koerzdoerfer et al.
PHYSICAL REVIEW LETTERS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies
Guangde Tu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111)
Michael Rohlfing et al.
PHYSICAL REVIEW B (2007)
Why does the B3LYP hybrid functional fail for metals?
Joachim Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Photoelectron spectra of anionic sodium clusters from time-dependent density-functional theory in real time
Michael Mundt et al.
PHYSICAL REVIEW B (2007)
Angle resolved UV photoelectron spectra of titanyl phthalocynine monolayer film on graphite
S. Kera et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2007)
Organic/metal interfaces in self-assembled monolayers of conjugated thiols:: A first-principles benchmark study
Georg Heimel et al.
SURFACE SCIENCE (2006)
Photoemission, NEXAFS and STM studies of pentacene thin films on Au(100)
O. McDonald et al.
SURFACE SCIENCE (2006)
Origin of the highest occupied band position in pentacene films from ultraviolet photoelectron spectroscopy: Hole stabilization versus band dispersion
H. Fukagawa et al.
PHYSICAL REVIEW B (2006)
Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory
Navit Dori et al.
PHYSICAL REVIEW B (2006)
Important role of molecular permanent dipoles of the Alq3/Al interface studied from first-principles
S Yanagisawa et al.
CHEMICAL PHYSICS LETTERS (2006)
Electronic properties of oligoacenes from first principles
K Hummer et al.
PHYSICAL REVIEW B (2005)
Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenyisiloles:: Direct measurements and comparison with experimental and theoretical estimates
XW Zhan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Dipole formation at metal/PTCDA interfaces:: role of the charge neutrality level
H Vázquez et al.
EUROPHYSICS LETTERS (2004)
Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity -: art. no. 093401
H Häkkinen et al.
PHYSICAL REVIEW LETTERS (2004)
Experimental and theoretical studies on inorganic magic clusters:: M4X6 (M = W, Mo, X = O, S)
N Bertram et al.
CHEMICAL PHYSICS LETTERS (2004)
Photoemission spectra of deuterated silicon clusters:: experiment and theory
L Kronik et al.
EUROPEAN PHYSICAL JOURNAL D (2003)
Ab initio calculation of the electronic and optical properties of solid pentacene -: art. no. 115212
ML Tiago et al.
PHYSICAL REVIEW B (2003)
Highest electron affinity as a predictor of cluster anion structures
L Kronik et al.
NATURE MATERIALS (2002)
Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
DP Chong et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Relationship between photoelectron spectroscopy and the magnetic moment of Ni7 clusters -: art. no. 235419
SN Khanna et al.
PHYSICAL REVIEW B (2001)
Aluminum cluster anions:: Photoelectron spectroscopy and ab initio simulations
J Akola et al.
PHYSICAL REVIEW B (2000)
Spectroscopic evidence for the tricapped trigonal prism structure of semiconductor clusters
J Müller et al.
PHYSICAL REVIEW LETTERS (2000)