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2019

A dithiocarbamate anchoring group as a flexible platform for interface engineering

Sauter, E., Nascimbeni, G., Trefz, D., Ludwigs, S., Zojer, E., von Wrochem, F. & Zharnikov, M., 2019, In : Physical Chemistry Chemical Physics. 21, p. 22511-22525

Research output: Contribution to journalArticleResearchpeer-review

Self assembled monolayers
Electrostatics
platforms
engineering
electrostatics

Analyzing the Electronic Coupling in Molecular Crystals—The Instructive Case of α‐Quinacridone

Winkler, C., Mayer, F. & Zojer, E., 28 May 2019, In : Advanced Theory and Simulations. 2, 5, 1800204.

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Energy-level alignment at strongly coupled organic-metal interfaces

Chen, M. T., Hofmann, O. T., Gerlach, A., Bröker, B., Bürker, C., Niederhausen, J., Hosokai, T., Zegenhagen, J., Vollmer, A., Rieger, R., Müllen, K., Schreiber, F., Salzmann, I., Koch, N., Zojer, E. & Duhm, S., 1 Jan 2019, In : Journal of Physics Condensed Matter. 31, 19, 194002.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Electron energy levels
energy levels
Metals
alignment
Coinage

Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver

Wruss, E., Prokopiou, G., Kronik, L., Zojer, E., Hofmann, O. T. & Egger, D. A., 30 Aug 2019, In : Physical Review Materials. 3, 8, 086002.

Research output: Contribution to journalArticleResearchpeer-review

Silver
Magnetic properties
Metals
silver
Molecules

Modelling Organic-Inorganic Hybrid Interfaces

Zojer, E., 2019, World Scientific Reference of Hybrid Materials. World Scientific

Research output: Chapter in Book/Report/Conference proceedingChapterResearch

Phonon-Related Properties in Metal-Organic Frameworks

Kamencek, T., Wieser, S., Bedoya-Martínez, N. & Zojer, E., 16 Sep 2019.

Research output: Contribution to conferencePosterResearch

metals
phonons
engineers
catalysis
vibration mode

Phonon-Related Properties in Metal-Organic Frameworks from First Principles

Kamencek, T., Wieser, S., Bedoya-Martínez, N. & Zojer, E., 28 Oct 2019.

Research output: Contribution to conferencePosterResearch

metals
vibration mode
phonons
lattice vibrations
elementary excitations
Open Access

The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces

Zojer, E., Taucher, T. C. & Hofmann, O. T., 23 Jul 2019, In : Advanced Materials Interfaces . 6, 14, 1900581.

Research output: Contribution to journalReview articleResearchpeer-review

Open Access
Electronic properties
Adsorbates
Charge transfer
Electron affinity
Molecules

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

Ishiwari, F., Nascimbeni, G., Sauter, E., Tago, H., Shoji, Y., Fujii, S., Kiguchi, M., Tada, T., Zharnikov, M., Zojer, E. & Fukushima, T., 10 Apr 2019, In : Journal of the American Chemical Society. p. 5995–6005

Research output: Contribution to journalArticleResearchpeer-review

Understanding phonon properties in isoreticular metal-organic frameworks from first principles

Kamencek, T., Bedoya-Martínez, N. & Zojer, E., 11 Nov 2019, In : Physical Review Materials. 3, p. 116003

Research output: Contribution to journalArticleResearchpeer-review

Understanding Phonon Properties in Metal-Organic Frameworks From First Principles

Kamencek, T., Zojer, E. & Falcaro, P., 26 Sep 2019.

Research output: Contribution to conferencePosterResearch

metals
vibration mode
phonons
trends
lattice vibrations
2018

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

Winkler, C., Harivyasi, S. S. & Zojer, E., 11 May 2018, In : 2D Materials. 5, 3, p. 035019 1 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Electronic properties
Transition metals
Heterojunctions
Electrostatics
electrostatics

Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals

Wruss, E., Zojer, E. & Hofmann, O. T., 5 Jul 2018, In : Journal of Physical Chemistry C. 122, 26, p. 14640-14653 14 p.

Research output: Contribution to journalArticleResearchpeer-review

functionals
Charge transfer
charge transfer
Density functional theory
Substrates

Embedded Dipole Self-Assembled Monolayers for Contact Resistance Tuning in p-Type and n-Type Organic Thin Film Transistors and Flexible Electronic Circuits

Petritz, A., Krammer, M., Sauter, E., Gärtner, M., Nascimbeni, G., Schrode, B., Fian, A., Cojocaru, A., Gold, H., Karner-Petritz, E., Resel, R., Terfort, A., Zojer, E., Zharnikov, M., Zojer, K. & Stadlober, B., 26 Sep 2018, In : Advanced functional materials. 28, 45, p. 1804462 12 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Evaluating different Models for the Analysis of Tunneling Current-Voltage Curves in Metal-Molecule-Metal Molecular Junctions

Taucher, T. C., Obersteiner, V. & Zojer, E., 11 Jul 2018.

Research output: Contribution to conferencePosterResearchpeer-review

Structural, Spectroscopic, and Computational Characterization of the Concomitant Polymorphs of the Natural Semiconductor Indigo

Salzillo, T., D'Agostino, S., Rivalta, A., Giunchi, A., Brillante, A., Della Valle, R. G., Bedoya-Martínez, N., Zojer, E., Grepioni, F. & Venuti, E., 16 Aug 2018, In : Journal of Physical Chemistry C. 122, 32, p. 18422-18431 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Indigo Carmine
Polymorphism
Semiconductor materials
Raman spectroscopy
casts

Thermal transport in metal-organic frameworks from first principle calculations

Kamencek, T., Seewald, L., Bedoya-Martínez, N. & Zojer, E., 11 Sep 2018.

Research output: Contribution to conferencePosterResearch

metals
thermal conductivity
zinc antimonides
heat
transport properties

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

Bedoya-Martínez, N., Giunchi, A., Salzillo, T., Venuti, E., Della Valle, R. G. & Zojer, E., 14 Aug 2018, In : Journal of chemical theory and computation. 14, 8, p. 4380-4390 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Molecular crystals
Lattice vibrations
lattice vibrations
Density functional theory
density functional theory

Transition Voltage: Coverage Dependance and Impact of Anchoring Groups

Taucher, T. C., Obersteiner, V. & Zojer, E., 11 Sep 2018.

Research output: Contribution to conferencePosterResearchpeer-review

electric potential
electronic structure
electronics
energy levels
photoelectron spectroscopy

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

Zhang, Y., Soni, S., Krijger, T. L., Gordiichuk, P., Qiu, X., Ye, G., Jonkman, H. T., Herrmann, A., Zojer, K., Zojer, E. & Chiechi, R. C., 7 Nov 2018, In : Journal of the American Chemical Society. 140, 44, p. 15048-15055 8 p.

Research output: Contribution to journalArticleResearchpeer-review

Self assembled monolayers
Charge transfer
Electrodes
Molecular electronics
Molecules

Understanding the Properties of Tailor-Made Self-Assembled Monolayers with Embedded Dipole Moments for Interface Engineering

Gärtner, M., Sauter, E., Nascimbeni, G., Petritz, A., Wiesner, A., Kind, M., Abu-Husein, T., Bolte, M., Stadlober, B., Zojer, E., Terfort, A. & Zharnikov, M., 20 Dec 2018, In : Journal of Physical Chemistry C. 122, 50, p. 28757-28774 18 p.

Research output: Contribution to journalArticleResearchpeer-review

Dipole moment
Self assembled monolayers
dipole moments
engineering
electronics

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

Harivyasi, S. S., Hofmann, O. T., Ilyas, N., Monti, O. L. A. & Zojer, E., 2018, In : Journal of Physical Chemistry C. 122, 6, p. 14621-14630

Research output: Contribution to journalArticleResearchpeer-review

Boron
Van der Waals forces
boron
Molecules
electronics
2016

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

Zwick, C., Baby, A., Gruenewald, M., Verwüster, E., Hofmann, O., Forker, R., Fratesi, G., Brivio, G. P., Zojer, E. & Fritz, T., 2016, In : ACS Nano. 10, p. 2365

Research output: Contribution to journalArticleResearchpeer-review

Dipole-induced asymmetric conduction in tunneling junctions comprising self-assembled monolayers

Kovalchuk, A., Egger, D., Abu-Hussein, T., Zojer, E., Terfort, A. & Chiechi, R., 2016, In : RSC Advances . 6, p. 69479

Research output: Contribution to journalArticleResearchpeer-review

Electronic properties of 1,2;8,9-dibenzopentacene in solutions, solid matrices and thin films

Tovstopyat, A., Zojer, E. & Leising, G., 2016, In : Journal of applied spectroscopy. 83, 1, p. 20-26

Research output: Contribution to journalArticleResearchpeer-review

Employing X-ray Photoelectron Spectroscopy for Determining Layer Homogeneity in Mixed Polar Self-Assembled Monolayers

Hehn, I., Schuster, S., Wächter, T., Abu-Hussein, T., Zharnikov, M. & Zojer, E., 2016, In : The journal of physical chemistry letters . 7, p. 2994

Research output: Contribution to journalArticleResearchpeer-review

On the adsorption behavior of nonplanar phthalocyanines: Competition of different adsorption conformations

Wruß, E., Hofmann, O., Egger, D., Verwüster, E., Gerlach, A., Schreiber, F. & Zojer, E., 2016, In : The journal of physical chemistry (Washington, DC) / C. 120, p. 6869

Research output: Contribution to journalArticleResearchpeer-review

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

Ilyas, N., Harivyasi, S. S., Zahl, P., Cortes, R., Hofmann, O. T., Sutter, P., Zojer, E. & Monti, O. L. A., 7 Apr 2016, In : Journal of Physical Chemistry C. 120, 13, p. 7113-7121 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Boron
boron
Scanning tunneling microscopy
Molecules
Adsorption

Transition Voltages Respond to Synthetic Reorientation of Embedded Dipoles in Self-Assembled Monolayers

Kovalchuk, A., Abu-Husein, T., Fracasso, D., Egger, D., Zojer, E., Zharnikov, M., Terfort, A. & Chiechi, R., 2016, In : Chemical Science. 7, p. 781-787

Research output: Contribution to journalArticleResearchpeer-review

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

Taucher, T., Hehn, I., Hofmann, O., Zharnikov, M. & Zojer, E., 2016, In : The journal of physical chemistry (Washington, DC) / C. p. 3428-3437

Research output: Contribution to journalArticleResearchpeer-review

2015

Adsorption behavior of nonplanar GaCl-phthalocyanine on Cu(111): Geometric and electronic properties

Wruß, E., Egger, D., Hofmann, O., Gerlach, A., Schreiber, F. & Zojer, E., 2015.

Research output: Contribution to conferencePosterResearch

A new perspective on the adsorption behavior of nonplanar GaClphthalocyanine on Cu(111)

Wruß, E., Egger, D., Hofmann, O., Gerlach, A., Schreiber, F. & Zojer, E., 2015.

Research output: Contribution to conferencePosterResearch

Architecture-specific Contributions to Short Channel Effects in Organic Transistors

Fernandez Fernandez, A., Zojer, E. & Zojer, K., 2015.

Research output: Contribution to conferencePosterResearch

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

Kretz, B., Egger, D. & Zojer, E., 2015, In : Advanced Science . 2, 3, p. 1400016-ff

Research output: Contribution to journalArticleResearchpeer-review

Charge Transport through Molecular Monolayers: Impact of Collective Effects and Docking Groups

Obersteiner, V., Egger, D., Heimel, G. & Zojer, E., 15 Mar 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Disorder at organic/inorganic interfaces

Obersteiner, V., Zojer, E. & Hofmann, O., 2015.

Research output: Contribution to conferencePosterResearch

Effects of embedded dipole in alkanethiolate self-assembled monolayers

Schuster, S., Sullivan, N., Cabracos, O., Hehn, I., Morin, J-F., Zojer, E., Allara, D. & Zharnikov, M., 15 Mar 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Electronic Properties of Biphenylthiolates on Au(111): The impact of coverage revisited

Verwüster, E., Hofmann, O., Egger, D. & Zojer, E., 2015, In : The journal of physical chemistry (Washington, DC) / C. 119, p. 7817-ff

Research output: Contribution to journalArticleResearchpeer-review

Electrostatically designing the electronic properties of organic semiconductors and interfaces

Egger, D., Obersteiner, V., Kraberger, G., Kretz, B., Jeindl, A., Götz, J., Abu-Husein, T., Schuster, S., Terfort, A., Zharnikov, M. & Zojer, E., 13 Oct 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Electrostatic design of interfaces with organic semiconductors

Obersteiner, V., Kraberger, G., Kretz, B., Jeindl, A., Götz, J., Egger, D. & Zojer, E., 28 Jun 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Electrostatic design of monolayer properties

Kretz, B., Egger, D. & Zojer, E., 15 Mar 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Electrostatic design of monolayer properties

Kretz, B., Egger, D. & Zojer, E., 2015.

Research output: Contribution to conferencePosterResearch

Electrostatic design of organic semiconductors and interfaces

Zojer, E., Egger, D., Obersteiner, V., Kraberger, G., Kretz, B., Jeindl, A., Götz, J., Abu-Husein, T., Schuster, S., Terfort, A. & Zharnikov, M., 27 Sep 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Exploiting unique properties of layered inorganic semiconductors

Harivyasi, S. S., Hofmann, O. & Zojer, E., 2015.

Research output: Contribution to conferencePosterResearch

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

Obersteiner, V., Egger, D. & Zojer, E., 2015, In : The journal of physical chemistry (Washington, DC) / C. 119, p. 21198-21208

Research output: Contribution to journalArticleResearchpeer-review

Impact of the capacitance of the dielectric on the contact resistance in organic transistors

Zojer, K., Zojer, E., Fernandez Fernandez, A. & Gruber, M., 2015, In : Physical review applied. 4, p. 044002-ff

Research output: Contribution to journalArticleResearchpeer-review

Investigating organic monolayer/layered inorganic semiconductor hybrid systems

Harivyasi, S. S., Hofmann, O. & Zojer, E., 2015.

Research output: Contribution to conferencePosterResearch

Modeling geometry and electronic structure of flat-lying phthalocyanines on metal surfaces

Wruß, E., Egger, D., Huang, Y., Bucko, T., Saidi, W. A., Kera, S. & Zojer, E., 15 Mar 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch