Cartus J J, Jeindl A, Werkovits A, Hörmann L and Hofmann O T 2023 Polymorphism mediated by electric fields: a first principles study on organic/inorganic interfaces Nanoscale Adv. 5 2288–98

Ramsauer B, Simpson G J, Cartus J J, Jeindl A, García-López V, Tour J M, Grill L and Hofmann O T 2023 Autonomous Single-Molecule Manipulation Based on Reinforcement Learning J. Phys. Chem. A 127 2041–50

Hörmann L, Jeindl A and Hofmann O T 2022 Note: Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111) J. Chem. Phys. 156 206101

Berger R K, Jeindl A, Hörmann L and Hofmann O T 2022 Role of Adatoms for the Adsorption of F4TCNQ on Au(111) J. Phys. Chem. C 126 7718–27

Wagner M, Calcinelli F, Jeindl A, Schmid M, Hofmann O T and Diebold U 2022 Adsorption configurations of Co-phthalocyanine on In2O3(111) Surf. Sci. 722 122065

Hörmann L, Jeindl A and Hofmann O T 2022 From a bistable adsorbate to a switchable interface: tetrachloropyrazine on Pt(111) Nanoscale 14 5154–62

Calcinelli F, Jeindl A, Hörmann L, Ghan S, Oberhofer H and Hofmann O T 2022 Interfacial Charge Transfer Influences Thin-Film Polymorphism J. Phys. Chem. C 126 2868–76

Cartus J J, Jeindl A and Hofmann O T 2021 Can We Predict Interface Dipoles Based on Molecular Properties? ACS Omega 6 32270–6

Jeindl A, Hörmann L and Hofmann O T 2022 How much does surface polymorphism influence the work function of organic/metal interfaces? Appl. Surf. Sci. 575 151687

Werkovits A, Jeindl A, Hörmann L, Cartus J J and Hofmann O T 2022 Toward Targeted Kinetic Trapping of Organic–Inorganic Interfaces: A Computational Case Study ACS Phys. Chem. Au 2 38–46

Stein A, Rolf D, Lotze C, Feldmann S, Gerbert D, Günther B, Jeindl A, Cartus J J, Hofmann O T, Gade L H, Franke K J and Tegeder P 2021 Electronic Properties of Tetraazaperopyrene Derivatives on Au(111): Energy-Level Alignment and Interfacial Band Formation J. Phys. Chem. C 125 19969–79

Jeindl A, Domke J, Hörmann L, Sojka F, Forker R, Fritz T and Hofmann O T 2021 Nonintuitive Surface Self-Assembly of Functionalized Molecules on Ag(111) ACS Nano acsnano.0c10065

Hofmann O, Zojer E, Hörmann L, Jeindl A and Maurer R 2021 First-Principles Calculations of Hybrid Inorganic-Organic Interfaces: From State-of-the-Art to Best Practice Phys. Chem. Chem. Phys. 10.1039.D0CP06605B

Taucher T C, Hofmann O T and Zojer E 2020 Final-State Simulations of Core-Level Binding Energies at Metal-Organic Hybrid Interfaces: Artifacts Caused by Spurious Collective Electrostatic Effects ACS Omega acsomega.0c03209

Hörmann L, Jeindl A and Hofmann O T 2020 Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111) J. Chem. Phys. 153 104701

Egger A T, Hörmann L, Jeindl A, Scherbela M, Obersteiner V, Todorović M, Rinke P and Hofmann O T 2020 Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search Adv. Sci. 2000992 

Schulte M G H, Jeindl A, Baltaci I, Roese P, Schmitz M, Berges U, Hofmann O T and Westphal C 2020 Structural investigation of caffeine monolayers on Au(111) Phys. Rev. B 101 245414

Niederhausen J, Franco-Cañellas A, Erker S, Schultz T, Broch K, Hinderhofer A, Duhm S, Thakur P K, Duncan D A, Gerlach A, Lee T-L, Hofmann O T, Schreiber F and Koch N 2020 X-ray standing waves reveal lack of OH termination at hydroxylated ZnO(0001) surfaces Phys. Rev. Mater. 4 020602

Schöttner L, Erker S, Schlesinger R, Koch N, Nefedov A, Hofmann O T and Wöll C 2020 Doping-Induced Electron Transfer at Organic/Oxide Interfaces: Direct Evidence from Infrared Spectroscopy J. Phys. Chem. C 124 4511–6

Hörmann L, Jeindl A, Egger A T, Scherbela M and Hofmann O T 2019 SAMPLE: Surface structure search enabled by coarse graining and statistical learning Comput. Phys. Commun. 244 143–55

Winkler C, Jeindl A, Mayer F, Hofmann O T, Tonner R and Zojer E 2019 Understanding the Correlation between Electronic Coupling and Energetic Stability of Molecular Crystal Polymorphs: The Instructive Case of Quinacridone Chem. Mater. 31 7054–69

Wruss E, Prokopiou G, Kronik L, Zojer E, Hofmann O T and Egger D A 2019 Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver Phys. Rev. Mater. 3 086002

Zojer E, Taucher T C and Hofmann O T 2019 The Impact of Dipolar Layers on the Electronic Properties of Organic/Inorganic Hybrid Interfaces Adv. Mater. Interfaces 1900581

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 and Duhm S 2019 Energy-level alignment at strongly coupled organic–metal interfaces J. Phys. Condens. Matter 31 194002 

Wruss E, Hörmann L and Hofmann O T 2019 Impact of Surface Defects on the Charge Transfer at Inorganic/Organic Interfaces J. Phys. Chem. C

Erker S and Hofmann O T 2019 Fractional and Integer Charge Transfer at Semiconductor/Organic Interfaces: The Role of Hybridization and Metallicity J. Phys. Chem. Lett. 848–54

Maurer R J, Freysoldt C, Reilly A M, Brandenburg J G, Hofmann O T, Björkman T, Lebègue S and Tkatchenko A 2019 Advances in Density-Functional Calculations for Materials Modeling Annu. Rev. Mater. Res. 49 1–30

 Gerbert D, Hofmann O T and Tegeder P 2018 Formation of Occupied and Unoccupied Hybrid Bands at Interfaces between Metals and Organic Donors/Acceptors J. Phys. Chem. C 122 27554–60

Harivyasi S S, Hofmann O T, Ilyas N, Monti O L A and Zojer E 2018 van der Waals Interaction Activated Strong Electronic Coupling at the Interface between Chloro Boron-Subphthalocyanine and Cu(111) J. Phys. Chem. C 122 14621–30

Wruss E, Zojer E and Hofmann O T 2018 Distinguishing between Charge-Transfer Mechanisms at Organic/Inorganic Interfaces Employing Hybrid Functionals J. Phys. Chem. C 122 14640–53

Scherbela M, Hörmann L, Jeindl A, Obersteiner V and Hofmann O T 2018 Charting the energy landscape of metal/organic interfaces via machine learning Phys. Rev. Mater. 2

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 and Duhm S 2017 Orientation-Dependent Work-Function Modification Using Substituted Pyrene-Based Acceptors J. Phys. Chem. C 121 24657–68

Erker S, Rinke P, Moll N and Hofmann O T 2017 Doping dependence of the surface phase stability of polar O-terminated (0001̅) ZnO New J. Phys. 19 083012

Verwüster E, Wruss E, Zojer E and Hofmann O T 2017 Exploring the driving forces behind the structural assembly of biphenylthiolates on Au(111) J. Chem. Phys. 147 024706