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List of works by Egbert Zojer

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Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems

scientific article published on 6 April 2012
The interface energetics of self-assembled monolayers on metals

scientific article published on June 2008
Extended Squaraine Dyes with Large Two-Photon Absorption Cross-Sections

scientific article published on 01 November 2006
Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes

scientific article
Toward control of the metal-organic interfacial electronic structure in molecular electronics: a first-principles study on self-assembled monolayers of pi-conjugated molecules on noble metals.

scientific article published on 28 February 2007
Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: π-Conjugated Thiols on Gold

scientific article published on 17 May 2006
Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface

scientific article published in Physical Review Letters
Resonant enhancement of two-photon absorption in substituted fluorene molecules

scientific article
Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

scientific article published on 7 March 2014
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

scientific article
Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor.

scientific article published in May 2005
Bis(dioxaborine) compounds with large two-photon cross sections, and their use in the photodeposition of silver

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

scientific article published on 8 January 2013
Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s

scientific article published in February 2005
Green emission from poly(fluorene)s: The role of oxidation

Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units

scientific article published on 27 October 2011
Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?

scientific article published on 01 November 2010
Transition voltages respond to synthetic reorientation of embedded dipoles in self-assembled monolayers

scientific article
Self-assembled monolayers of polar molecules on Au(111) surfaces: distributing the dipoles

scientific article published on 25 February 2010
Odd-even effects in self-assembled monolayers of omega-(biphenyl-4-yl)alkanethiols: a first-principles study

scientific article published on 12 December 2007
High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges

scientific article published on 26 January 2007
"Soft" metallic contact to isolated C60 molecules

scientific article
Two-photon absorption in quadrupolar pi-conjugated molecules: influence of the nature of the conjugated bridge and the donor-acceptor separation

scientific article
Efficient blue-light-emitting polymer heterostructure devices: the fabrication of multilayer structures from orthogonal solvents

scientific article published in May 2010
The electronic structure of mixed self-assembled monolayers.

scientific article published on 3 November 2010
Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

scientific article published on 18 April 2011
Quantum-chemical investigation of second-order nonlinear optical chromophores: comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors.

scientific article published in January 2006
Tuning the threshold voltage in organic thin-film transistors by local channel doping using photoreactive interfacial layers

scientific article published on December 2010
Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

Density-dependent reorientation and rehybridization of chemisorbed conjugated molecules for controlling interface electronic structure

scientific article published on 18 June 2010
Aromatic Amines: A Comparison of Electron-Donor Strengths

scientific article published on 01 October 2005
Molecular fluorescent pH-probes based on 8-hydroxyquinoline

scientific article published on 14 March 2006
Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units

scientific article published on December 2012
Gold work function reduction by 2.2eV with an air-stable molecular donor layer

Complex Stoichiometry-Dependent Reordering of 3,4,9,10-Perylenetetracarboxylic Dianhydride on Ag(111) upon K Intercalation

scientific article published on 30 December 2015
Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations.

scientific article published on 29 February 2016
Orders-of-Magnitude Reduction of the Contact Resistance in Short-Channel Hot Embossed Organic Thin Film Transistors by Oxidative Treatment of Au-Electrodes

article
A Toolbox for Controlling the Energetics and Localization of Electronic States in Self-Assembled Organic Monolayers.

scientific article published on 18 February 2015
The Origin of Green Emission in Polyfluorene-Based Conjugated Polymers: On-Chain Defect Fluorescence

Orientational Ordering of Nonplanar Phthalocyanines on Cu(111): Strength and Orientation of the Electric Dipole Moment

scientific article published in Physical Review Letters
Understanding Chemical versus Electrostatic Shifts in X-ray Photoelectron Spectra of Organic Self-Assembled Monolayers

scientific article published on 25 January 2016
DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

scientific article published on 21 July 2017
X-ray based tools for the investigation of buried interfaces in organic electronic devices

scientific article published on February 2013
Is there a Au–S bond dipole in self-assembled monolayers on gold?

scientific article published on 24 February 2010
Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs Monolayer Junctions

scientific article
Understanding the electronic structure of metal/SAM/organic-semiconductor heterojunctions

scientific article published on November 2009
Molecular Origin of the Temperature-Dependent Energy Migration in a Rigid-Rod Ladder-Phenylene Molecular Host

A high molecular weight donor for electron injection interlayers on metal electrodes

scientific article published in December 2009
Doping molecular wires

scientific article published in July 2009
Influence of molecular conformation on organic/metal interface energetics

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