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2019

Advances in Density-Functional Calculations for Materials Modeling

Maurer, R. J., Freysoldt, C., Reilly, A. M., Brandenburg, J. G., Hofmann, O. T., Björkman, T., Lebègue, S. & Tkatchenko, A., 1 Jan 2019, In : Annual Review of Materials Research. 49, p. 1-30 30 p.

Research output: Contribution to journalArticleResearchpeer-review

Density functional theory
Materials science
Physics

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

Fractional and integer charge transfer at semiconductor/organic interfaces: The role of hybridization and metallicity

Erker, S. & Hofmann, O. T., 21 Feb 2019, In : Journal of Physical Chemistry Letters. 10, 4, p. 848-854 7 p.

Research output: Contribution to journalArticleResearchpeer-review

Semiconducting organic compounds
organic semiconductors
Charge carriers
integers
metallicity

Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces

Wruss, E., Hörmann, L. & Hofmann, O. T., 28 Mar 2019, In : Journal of Physical Chemistry C. 123, 12, p. 7118-7124 7 p.

Research output: Contribution to journalArticleResearchpeer-review

Surface defects
surface defects
Charge transfer
charge transfer
Defects

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

SAMPLE: Surface structure search enabled by coarse graining and statistical learning

Hörmann, L., Jeindl, A., Egger, A., Scherbela, M. & Hofmann, O., Nov 2019, In : Computer physics communications. 244, p. 143-155

Research output: Contribution to journalArticleResearchpeer-review

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
2018

Charting the energy landscape of metal/organic interfaces via machine learning

Scherbela, M., Hörmann, L., Jeindl, A., Obersteiner, V. & Hofmann, O., 17 Apr 2018, In : Physical Review Materials. 2, 4, p. 043803

Research output: Contribution to journalArticleResearchpeer-review

Polymorphism
Learning systems
Metals
Potential energy surfaces
Density functional theory

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

Formation of Occupied and Unoccupied Hybrid Bands at Interfaces between Metals and Organic Donors/Acceptors

Gerbert, D., Hofmann, O. T. & Tegeder, P., 6 Dec 2018, In : Journal of Physical Chemistry C. 122, 48, p. 27554-27560 7 p.

Research output: Contribution to journalArticleResearchpeer-review

Metals
Molecules
metals
molecules
Interface states

NIR Phosphorescent Intramolecularly Bridged Benzoporphyrins and their Application in Oxygen-Compensated Glucose Optode

Zach, P. W., Hofmann, O., Klimant, I. & Borisov, S., 20 Feb 2018, In : Analytical Chemistry. 90, 4

Research output: Contribution to journalArticleResearchpeer-review

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
2017

Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self-Assembled Monolayers

Hofmann, O. T. & Rinke, P., 1 Jun 2017, In : Advanced Electronic Materials. 3, 6, 1600373.

Research output: Contribution to journalArticleResearchpeer-review

Self assembled monolayers
Doping (additives)
Semiconductor materials
Molecular orbitals
Pyridine

Doping dependence of the surface phase stability of polar O-terminated (000) ZnO

Erker, S., Rinke, P., Moll, N. & Hofmann, O. T., 14 Aug 2017, In : New Journal of Physics. 19, 8, 083012.

Research output: Contribution to journalArticleResearchpeer-review

surface stability
hydrogen
charge carriers
space charge
phase diagrams

Electrostatic Design of 3D Covalent Organic Networks

Obersteiner, V., Jeindl, A., Götz, J., Perveaux, A., Hofmann, O. T. & Zojer, E., 19 Jul 2017, In : Advanced Materials. 29, 27, 1700888.

Research output: Contribution to journalArticleResearchpeer-review

Electrostatics
Charge carriers
Excitons
Functional groups
Electronic structure

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

Verwüster, E., Wruss, E., Zojer, E. & Hofmann, O. T., 14 Jul 2017, In : Journal of Chemical Physics. 147, 2, 024706.

Research output: Contribution to journalArticleResearchpeer-review

Self assembled monolayers
assembly
Adsorbates
Potential energy surfaces
Molecules

Orientation-dependent work-function modification using substituted pyrene-based acceptors

Hofmann, O. T., Glowatzki, H., Bürker, C., Rangger, G. M., Bröker, B., Niederhausen, J., Hosokai, T., Salzmann, I., Blum, R. P., Rieger, R., Vollmer, A., Rajput, P., Gerlach, A., Müllen, K., Schreiber, F., Zojer, E., Koch, N. & Duhm, S., 2017, In : Journal of Physical Chemistry C. 121, 39

Research output: Contribution to journalArticleResearchpeer-review

Pyrene
pyrenes
Crystal orientation
Electron affinity
electron affinity

Structure Prediction for Surface-Induced Phases of Organic Monolayers: Overcoming the Combinatorial Bottleneck

Obersteiner, V., Scherbela, M., Hörmann, L., Wegner, D. & Hofmann, O. T., 12 Jul 2017, In : Nano Letters. 17, 7, p. 4453-4460 8 p.

Research output: Contribution to journalArticleResearchpeer-review

Monolayers
Molecules
Geometry
geometry
predictions
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

Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation

Atalla, V., Zhang, I. Y., Hofmann, O. T., Ren, X., Rinke, P. & Scheffler, M., 2016, In : Physical Review / B. 94, 3, p. 035140 1 p.

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

Phase stability of the polar ZnO surfaces under realistic conditions including doping

Erker, S. & Hofmann, O., 12 Apr 2016.

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

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

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