List of works - Egbert Zojer

"Soft" metallic contact to isolated C60 molecules

scientific article

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

scientific article published on 18 February 2015

A dithiocarbamate anchoring group as a flexible platform for interface engineering

scientific article published on 07 October 2019

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

scientific article published in December 2009

A novel concept for humidity compensated sub-ppm ammonia detection

Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations.

scientific article published on 29 February 2016

Analysis of Bonding between Conjugated Organic Molecules and Noble Metal Surfaces Using Orbital Overlap Populations

scientific article published on 30 September 2010

Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications

scientific article published on 26 September 2013

Aromatic Amines: A Comparison of Electron-Donor Strengths

scientific article published on 01 October 2005

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

Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s

scientific article published in February 2005

Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR

Characterizing Chemically Reactive Thin Layers: Surface Reaction of [2-[4-(Chlorosulfonyl)phenyl]ethyl]trichlorosilane with Ammonia

scientific article published in August 2007

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

scientific article published on 27 October 2011

Colorless Molecular Dopants for Low-Operating-Voltage Nematic Liquid Crystals

Combined photoelectron and metastable atom electron spectroscopy study of n-doped oligophenylene thin films

Comment on “Electron Core-Hole Interaction and Its Induced Ionic Structural Relaxation in Molecular Systems under X-Ray Irradiation”

scientific article published in Physical Review Letters

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

scientific article published on 30 December 2015

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design ⬇️

Cross-section analysis of organic light-emitting diodes.

scientific article published in November 2004

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

scientific article published on 21 July 2017

Defect chemistry of polyfluorenes: identification of the origin of “interface defects” in polyfluorene based light-emitting devices

scientific article published on 12 September 2008

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

scientific article published on 18 June 2010

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

scientific article published on 6 April 2012

Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units

scientific article published on December 2012

Doping molecular wires

scientific article published in July 2009

Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations

scientific article published on 01 March 2005

Efficient acceptor groups for NLO chromophores: competing inductive and resonance contributions in heterocyclic acceptors derived from 2-dicyanomethylidene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran

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

scientific article published in May 2010

Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability

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

Electrostatic Design of 3D Covalent Organic Networks.

scientific article

Electrostatic Design of Polar Metal-Organic Framework Thin Films

scientific article published on 03 December 2020

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

scientific article published on 24 March 2020

Excited-state localization effects in alternating meta- and para-linked poly(phenylene-vinylene)s

Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

scientific article published on 15 September 2020

Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111).

scientific article published in July 2017

Extended Squaraine Dyes with Large Two-Photon Absorption Cross-Sections

scientific article published on 01 November 2006

F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

scholarly article in Physical Review B, vol. 79 no. 16, April 2009

First-principles study of the geometric and electronic structure ofAu13clusters: Importance of the prism motif

scholarly article in Physical Review B, vol. 77 no. 16, April 2008

Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface.

scientific article published on 13 September 2017

Gold work function reduction by 2.2eV with an air-stable molecular donor layer

Green emission from poly(fluorene)s: The role of oxidation

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

Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs Monolayer Junctions

scientific article

Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface

scientific article published in Physical Review Letters

Improving the Stability of Polymer FETs by Introducing Fixed Acceptor Units into the Main Chain: Application to Poly(alkylthiophenes)

Influence of molecular conformation on organic/metal interface energetics

Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: π-Conjugated Thiols on Gold

scientific article published on 17 May 2006

Interface Modification of Pentacene OFET Gate Dielectrics

scientific article published in 2009

Is there a Au–S bond dipole in self-assembled monolayers on gold?

scientific article published on 24 February 2010

Ketonic Defects in Ladder-type Poly(p-phenylene)s

Limitations of Essential-State Models for the Description of Two-Photon Absorption Processes: The Example of Bis(dioxaborine)-Substituted Chromophores†

Mechanism of surface proton transfer doping in pentacene based organic thin-film transistors

scientific article published on 15 November 2011

Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes

scientific article

Molecular Origin of the Temperature-Dependent Energy Migration in a Rigid-Rod Ladder-Phenylene Molecular Host

Molecular fluorescent pH-probes based on 8-hydroxyquinoline

scientific article published on 14 March 2006

Odd-even effects in self-assembled monolayers of omega-(biphenyl-4-yl)alkanethiols: a first-principles study

scientific article published on 12 December 2007

Order of Magnitude Effects of Thiazole Regioisomerism on the Near-IR Two-Photon Cross-Sections of Dipolar Chromophores

Orders-of-Magnitude Reduction of the Contact Resistance in Short-Channel Hot Embossed Organic Thin Film Transistors by Oxidative Treatment of Au-Electrodes

article

Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Orientation-Dependent Work-Function Modification Using Substituted Pyrene-Based Acceptors.

scientific article published on 27 October 2017

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

scientific article published in Physical Review Letters

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

scientific article

Polarity switching of charge transport and thermoelectricity in self-assembled monolayer devices.

scientific article published on 16 July 2012

Postadsorption Work Function Tuning via Hydrogen Pressure Control

scientific article

Pyrroline Chromophores for Electro-Optics

article by Sei-Hum Jang et al published June 2006 in Chemistry of Materials

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

Resonant enhancement of two-photon absorption in substituted fluorene molecules

scientific article

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

scientific article published on 25 February 2010

Sticking with the Pointy End? Molecular Configuration of Chloro Boron-Subphthalocyanine on Cu(111) ⬇️

scientific article published on 10 March 2016

Strategies for Controlling Through-Space Charge Transport in Metal-Organic Frameworks via Structural Modifications

scientific article published on 28 November 2020

Stretching and Breaking of a Molecular Junction

scientific article published on 01 December 2006

Structure to Property Relationships for Multiphoton Absorption in Covalently Linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study

scientific article published on 04 August 2007

Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores

scientific article published on 01 July 2006

Synthesis and Photophysical Properties of 3,6-Diphenyl-9-hexyl-9H-carbazole Derivatives Bearing Electron Withdrawing Groups

The Dielectric Constant of Self-Assembled Monolayers

The Effect of Protonation on the Optical Properties of Conjugated Fluorene-Pyridine Copolymers

The Influence of UV Irradiation on Ketonic Defect Emission in Fluorene-Based Copolymers

The Origin of Green Emission in Polyfluorene-Based Conjugated Polymers: On-Chain Defect Fluorescence

The electronic structure of mixed self-assembled monolayers.

scientific article published on 3 November 2010

The interface energetics of self-assembled monolayers on metals

scientific article published on June 2008

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

Three-photon absorption in anthracene-porphyrin-anthracene triads: a quantum-chemical study

scientific article published in December 2004

Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions

scientific article published on 02 August 2018

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

Transition voltages respond to synthetic reorientation of embedded dipoles in self-assembled monolayers.

scientific article

Triptycene Tripods for the Formation of Highly Uniform and Densely Packed Self-Assembled Monolayers with Controlled Molecular Orientation

scientific article published on 21 March 2019

Tuning the threshold voltage in organic thin-film transistors by local channel doping using photoreactive interfacial layers

scientific article published on December 2010

Tunneling Probability Increases with Distance in Junctions Comprising Self-Assembled Monolayers of Oligothiophenes

scientific article published on 25 October 2018

Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation

article by Shahar Keinan et al published August 2003 in Computational and Theoretical Chemistry

Two-Photon Absorption in Linear Bis-dioxaborine Compounds—The Impact of Correlation-Induced Oscillator-Strength Redistribution

scientific article published on 01 July 2004

Two-Photon Absorption in Quadrupolar Bis(acceptor)-Terminated Chromophores with Electron-Rich Bis(heterocycle)vinylene Bridges

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

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

scientific article

UV∕ozone treated Au for air-stable, low hole injection barrier electrodes in organic electronics

article published in 2006

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters.

scientific article published on 18 October 2017

Understanding Chemical versus Electrostatic Shifts in X-ray Photoelectron Spectra of Organic Self-Assembled Monolayers

scientific article published on 25 January 2016

Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures.

scientific article published on 8 January 2013

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

Understanding the Origin of the Particularly Small and Anisotropic Thermal Expansion of MOF‐74

scientific article published in 2022

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

scientific article published on November 2009

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

article

Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?

scientific article published on 01 November 2010

X-ray based tools for the investigation of buried interfaces in organic electronic devices

scientific article published on February 2013

van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111)

scientific article published on 24 May 2018

List of works by Egbert Zojer

"Soft" metallic contact to isolated C60 molecules

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

A dithiocarbamate anchoring group as a flexible platform for interface engineering

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

A novel concept for humidity compensated sub-ppm ammonia detection

Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations.

Analysis of Bonding between Conjugated Organic Molecules and Noble Metal Surfaces Using Orbital Overlap Populations

Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications

Aromatic Amines: A Comparison of Electron-Donor Strengths

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

Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s

Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR

Characterizing Chemically Reactive Thin Layers: Surface Reaction of [2-[4-(Chlorosulfonyl)phenyl]ethyl]trichlorosilane with Ammonia

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

Colorless Molecular Dopants for Low-Operating-Voltage Nematic Liquid Crystals

Combined photoelectron and metastable atom electron spectroscopy study of n-doped oligophenylene thin films

Comment on “Electron Core-Hole Interaction and Its Induced Ionic Structural Relaxation in Molecular Systems under X-Ray Irradiation”

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

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design ⬇️

Cross-section analysis of organic light-emitting diodes.

DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting

Defect chemistry of polyfluorenes: identification of the origin of “interface defects” in polyfluorene based light-emitting devices

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

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

Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units

Doping molecular wires

Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations

Efficient acceptor groups for NLO chromophores: competing inductive and resonance contributions in heterocyclic acceptors derived from 2-dicyanomethylidene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran

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

Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability

Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

Electrostatic Design of 3D Covalent Organic Networks.

Electrostatic Design of Polar Metal-Organic Framework Thin Films

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

Excited-state localization effects in alternating meta- and para-linked poly(phenylene-vinylene)s

Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111).

Extended Squaraine Dyes with Large Two-Photon Absorption Cross-Sections

F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

First-principles study of the geometric and electronic structure ofAu13clusters: Importance of the prism motif

Fully Atomistic Understanding of the Electronic and Optical Properties of a Prototypical Doped Charge-Transfer Interface.

Gold work function reduction by 2.2eV with an air-stable molecular donor layer

Green emission from poly(fluorene)s: The role of oxidation

High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges

Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs Monolayer Junctions

Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface

Improving the Stability of Polymer FETs by Introducing Fixed Acceptor Units into the Main Chain: Application to Poly(alkylthiophenes)

Influence of molecular conformation on organic/metal interface energetics

Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: π-Conjugated Thiols on Gold

Interface Modification of Pentacene OFET Gate Dielectrics

Is there a Au–S bond dipole in self-assembled monolayers on gold?

Ketonic Defects in Ladder-type Poly(p-phenylene)s

Limitations of Essential-State Models for the Description of Two-Photon Absorption Processes: The Example of Bis(dioxaborine)-Substituted Chromophores†

Mechanism of surface proton transfer doping in pentacene based organic thin-film transistors

Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes

Molecular Origin of the Temperature-Dependent Energy Migration in a Rigid-Rod Ladder-Phenylene Molecular Host

Molecular fluorescent pH-probes based on 8-hydroxyquinoline

Odd-even effects in self-assembled monolayers of omega-(biphenyl-4-yl)alkanethiols: a first-principles study

Order of Magnitude Effects of Thiazole Regioisomerism on the Near-IR Two-Photon Cross-Sections of Dipolar Chromophores

Orders-of-Magnitude Reduction of the Contact Resistance in Short-Channel Hot Embossed Organic Thin Film Transistors by Oxidative Treatment of Au-Electrodes

Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Orientation-Dependent Work-Function Modification Using Substituted Pyrene-Based Acceptors.

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

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

Polarity switching of charge transport and thermoelectricity in self-assembled monolayer devices.

Postadsorption Work Function Tuning via Hydrogen Pressure Control

Pyrroline Chromophores for Electro-Optics

Quantum-chemical investigation of second-order nonlinear optical chromophores: comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors.

Resonant enhancement of two-photon absorption in substituted fluorene molecules

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

Sticking with the Pointy End? Molecular Configuration of Chloro Boron-Subphthalocyanine on Cu(111) ⬇️

Strategies for Controlling Through-Space Charge Transport in Metal-Organic Frameworks via Structural Modifications

Stretching and Breaking of a Molecular Junction

Structure to Property Relationships for Multiphoton Absorption in Covalently Linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study

Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores

Synthesis and Photophysical Properties of 3,6-Diphenyl-9-hexyl-9H-carbazole Derivatives Bearing Electron Withdrawing Groups

The Dielectric Constant of Self-Assembled Monolayers

The Effect of Protonation on the Optical Properties of Conjugated Fluorene-Pyridine Copolymers

The Influence of UV Irradiation on Ketonic Defect Emission in Fluorene-Based Copolymers