Patrick Rinke

Professor (Associate Professor)

Research outputs

  1. 2020
  2. Published

    Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

    Stuke, A., Kunkel, C., Golze, D., Todorović, M., Margraf, J. T., Reuter, K., Rinke, P. & Oberhofer, H., 1 Dec 2020, In : Scientific Data. 7, 1, 11 p., 58.

    Research output: Contribution to journalArticleScientificpeer-review

  3. Published

    Accurate Absolute and Relative Core-Level Binding Energies from GW

    Golze, D., Keller, L. & Rinke, P., 5 Mar 2020, In : Journal of Physical Chemistry Letters. 11, 5, p. 1840-1847 8 p.

    Research output: Contribution to journalArticleScientificpeer-review

  4. 2019
  5. Published

    Data-Driven Materials Science: Status, Challenges, and Perspectives

    Himanen, L., Geurts, A., Foster, A. S. & Rinke, P., 6 Nov 2019, In : Advanced Science. 6, 21, 23 p., 1900808.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  6. Published

    Formation of graphene atop a Si adlayer on the C-face of SiC

    Li, J., Wang, Q., He, G., Widom, M., Nemec, L., Blum, V., Kim, M., Rinke, P. & Feenstra, R. M., 19 Aug 2019, In : Physical Review Materials. 3, 8, p. 1-12 12 p., 084006.

    Research output: Contribution to journalArticleScientificpeer-review

  7. Published

    Database-driven high-throughput study of coating materials for hybrid perovskites

    Seidu, A., Himanen, L., Li, J. & Rinke, P., 9 Aug 2019, In : New Journal of Physics. 21, p. 1-6 6 p., 083018.

    Research output: Contribution to journalArticleScientificpeer-review

  8. Published

    Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE

    Dvorak, M., Golze, D. & Rinke, P., 31 Jul 2019, In : Physical Review Materials. 3, 7, p. 1-6 6 p., 070801.

    Research output: Contribution to journalArticleScientificpeer-review

  9. Published

    The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

    Golze, D., Dvorak, M. & Rinke, P., 9 Jul 2019, In : Frontiers in Chemistry. 7, p. 1-66 66 p., 377.

    Research output: Contribution to journalReview ArticleScientificpeer-review

  10. Published

    Chemical diversity in molecular orbital energy predictions with kernel ridge regression

    Stuke, A., Todorović, M., Rupp, M., Kunkel, C., Ghosh, K., Himanen, L. & Rinke, P., 28 May 2019, In : Journal of Chemical Physics. 150, 20, p. 1-13 204121.

    Research output: Contribution to journalArticleScientificpeer-review

  11. Published

    Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

    Ghosh, K., Stuke, A., Todorović, M., Jørgensen, P. B., Schmidt, M. N., Vehtari, A. & Rinke, P., 3 May 2019, In : Advanced Science. 6, 9, p. 1-7 7 p., 1801367.

    Research output: Contribution to journalArticleScientificpeer-review

  12. Published

    Database driven research and the Novel Materials Discovery Laboratory

    Rinke, P., 31 Mar 2019, In : Abstracts of papers of the American Chemical Society. 257, 2 p.

    Research output: Contribution to journalMeeting AbstractScientificpeer-review

  13. Published

    Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions

    Dvorak, M. & Rinke, P., 25 Mar 2019, In : Physical Review B. 99, 11, p. 1-24 24 p., 115134.

    Research output: Contribution to journalArticleScientificpeer-review

  14. Published

    Bayesian inference of atomistic structure in functional materials

    Todorović, M., Gutmann, M. U., Corander, J. & Rinke, P., 18 Mar 2019, In : npj Computational Materials. 5, 1, p. 1-7 7 p., 35.

    Research output: Contribution to journalArticleScientificpeer-review

  15. Published

    Gold diggers: Altered reconstruction of the gold surface by physisorbed aromatic oligomers

    Scarbath-Evers, L. K., Todorović, M., Golze, D., Hammer, R., Widdra, W., Sebastiani, D. & Rinke, P., 17 Jan 2019, In : Physical Review Materials. 3, 1, p. 1-6 011601.

    Research output: Contribution to journalArticleScientificpeer-review

  16. Published

    DScribe: Library of descriptors for machine learning in materials science

    Himanen, L., Jäger, M. O. J., Morooka, E. V., Federici Canova, F., Ranawat, Y. S., Gao, D. Z., Rinke, P. & Foster, A. S., 2019, In : Computer Physics Communications. 247, 12 p., 106949.

    Research output: Contribution to journalArticleScientificpeer-review

  17. 2018
  18. Published

    Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

    Himanen, L., Rinke, P. & Foster, A. S., 1 Dec 2018, In : npj Computational Materials. 4, 1, p. 1-10 52.

    Research output: Contribution to journalArticleScientificpeer-review

  19. Published

    Multi-scale model for the structure of hybrid perovskites: Analysis of charge migration in disordered MAPbI3 structures

    Järvi, J., Li, J. & Rinke, P., 10 Oct 2018, In : New Journal of Physics. 20, 10, p. 1-19 103013.

    Research output: Contribution to journalArticleScientificpeer-review

  20. Published

    Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

    Golze, D., Wilhelm, J., Van Setten, M. J. & Rinke, P., 11 Sep 2018, In : Journal of Chemical Theory and Computation. 14, 9, p. 4856-4869 14 p.

    Research output: Contribution to journalArticleScientificpeer-review

  21. Published
  22. Published

    Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects

    Li, J., Bouchard, M., Reiss, P., Aldakov, D., Pouget, S., Demadrille, R., Aumaitre, C., Frick, B., Djurado, D., Rossi, M. & Rinke, P., 19 Jul 2018, In : Journal of Physical Chemistry Letters. 9, 14, p. 3969-3977 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  23. Published

    Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

    Li, J., Järvi, J. & Rinke, P., 3 Jul 2018, In : Physical Review B. 98, 4, p. 1-13 045201.

    Research output: Contribution to journalArticleScientificpeer-review

  24. Published

    All-electron, real-space perturbation theory for homogeneous electric fields: Theory, implementation, and application within DFT

    Shang, H., Raimbault, N., Rinke, P., Scheffler, M., Rossi, M. & Carbogno, C., 1 Jul 2018, In : New Journal of Physics. 20, 7, p. 1-22 073040.

    Research output: Contribution to journalArticleScientificpeer-review

  25. Published

    Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

    Specht, J. F., Verdenhalven, E., Bieniek, B., Rinke, P., Knorr, A. & Richter, M., 18 Apr 2018, In : Physical Review Applied. 9, 4, p. 1-17 044025.

    Research output: Contribution to journalArticleScientificpeer-review

  26. Published

    First-principles supercell calculations of small polarons with proper account for long-range polarization effects

    Kokott, S., Levchenko, S. V., Rinke, P. & Scheffler, M., 1 Mar 2018, In : New Journal of Physics. 20, 3, p. 1-13 033023.

    Research output: Contribution to journalArticleScientificpeer-review

  27. Published

    Exploring emerging scientific fields: Big data-driven materials science

    Geurts, A., Henrickson, H., Granqvist, N. & Rinke, P., 2018, In : Arkhimedes. 2018, 2, p. 13-16

    Research output: Contribution to journalArticleProfessional

  28. 2017
  29. Published

    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, p. 1-13 083012.

    Research output: Contribution to journalArticleScientificpeer-review

  30. Published

    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, p. 1-7 1600373.

    Research output: Contribution to journalArticleScientificpeer-review

  31. Published

    Special Issue: Materials Platform at Aalto University

    Rojas, O. J. & Rinke, P., 1 Jun 2017, In : Advanced Electronic Materials. 3, 6, p. 1-2 1700202.

    Research output: Contribution to journalEditorialScientific

  32. Published

    Special Issue: Materials Platform at Aalto University

    Rojas Gaona, O. & Rinke, P., Jun 2017, In : Advanced Electronic Materials. 3, 6

    Research output: Contribution to journalSpecial issueScientificpeer-review

  33. Published

    Charge-Transfer-Driven Nonplanar Adsorption of F4TCNQ Molecules on Epitaxial Graphene

    Kumar, A., Banerjee, K., Dvorak, M., Schulz, F., Harju, A., Rinke, P. & Liljeroth, P., 23 May 2017, In : ACS Nano. 11, 5, p. 4960-4968 9 p.

    Research output: Contribution to journalArticleScientificpeer-review

  34. Published

    Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

    Stähler, J. & Rinke, P., 1 Mar 2017, In : Chemical Physics. 485-486, p. 149-165 17 p.

    Research output: Contribution to journalArticleScientificpeer-review

  35. Published

    Lattice dynamics calculations based on density-functional perturbation theory in real space

    Shang, H., Carbogno, C., Rinke, P. & Scheffler, M., 2017, In : Computer Physics Communications. 215, p. 26–46

    Research output: Contribution to journalArticleScientificpeer-review

  36. Published

    On the Monte Carlo Description of Hot Carrier Effects and Device Characteristics of III-N LEDs

    Kivisaari, P., Sadi, T., Li, J., Rinke, P. & Oksanen, J., 2017, In : Advanced Electronic Materials. 3, 6, p. 1-13 13 p., 1600494.

    Research output: Contribution to journalArticleScientificpeer-review

  37. 2016
  38. Published

    Benchmark of GW Approaches for the GW100 Test Set

    Caruso, F., Dauth, M., Van Setten, M. J. & Rinke, P., 11 Oct 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 5076-5087 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  39. Published

    Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

    Zhang, I. Y., Rinke, P., Perdew, J. P. & Scheffler, M., 21 Sep 2016, In : Physical Review Letters. 117, 13, p. 1-5 133002.

    Research output: Contribution to journalArticleScientificpeer-review

  40. Published

    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., 19 Jul 2016, In : Physical Review B. 94, 3, p. 1-17 035140.

    Research output: Contribution to journalArticleScientificpeer-review

  41. Published

    Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction

    Li, J. & Rinke, P., 1 Jul 2016, In : Physical Review B. 94, 4, p. 1-12 045201.

    Research output: Contribution to journalArticleScientificpeer-review

  42. Published

    Wave-function inspired density functional applied to the H2/H2 + challenge

    Zhang, I. Y., Rinke, P. & Scheffler, M., 1 Jul 2016, In : New Journal of Physics. 18, 7, p. 1-16 073026.

    Research output: Contribution to journalArticleScientificpeer-review

  43. Published

    Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

    Chibani, W., Ren, X., Scheffler, M. & Rinke, P., 6 Apr 2016, In : Physical Review B. 93, 16, p. 1-15 165106.

    Research output: Contribution to journalArticleScientificpeer-review

  44. Published

    Piecewise linearity in the GW approximation for accurate quasiparticle energy predictions

    Dauth, M., Caruso, F., Kümmel, S. & Rinke, P., 31 Mar 2016, In : Physical Review B. 93, 12, p. 1-5 121115.

    Research output: Contribution to journalArticleScientificpeer-review

  45. Published

    Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f -orbital localization

    Casadei, M., Ren, X., Rinke, P., Rubio, A. & Scheffler, M., 29 Feb 2016, In : Physical Review B. 93, 7, p. 1-22 22 p., 075153.

    Research output: Contribution to journalArticleScientificpeer-review

  46. Published

    Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

    Gallandi, L., Marom, N., Rinke, P. & Körzdörfer, T., 9 Feb 2016, In : Journal of Chemical Theory and Computation. 12, 2, p. 605-614 10 p.

    Research output: Contribution to journalArticleScientificpeer-review

  47. Published

    Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

    Knight, J. W., Wang, X., Gallandi, L., Dolgounitcheva, O., Ren, X., Ortiz, J. V., Rinke, P., Körzdörfer, T. & Marom, N., 9 Feb 2016, In : Journal of Chemical Theory and Computation. 12, 2, p. 615-626 12 p.

    Research output: Contribution to journalArticleScientificpeer-review

  48. 2015
  49. Published

    Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

    Kivisaari, P., Sadi, T., Li, J., Georgiev, V., Oksanen, J., Rinke, P. & Tulkki, J., 5 Oct 2015, 2015 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2015. IEEE, Vol. 2015-October. p. 393-396 4 p. 7292342. ( International Conference on Simulation of Semiconductor Processes and Devices).

    Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

  50. Published

    Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface

    Deinert, J. C., Hofmann, O. T., Meyer, M., Rinke, P. & Stähler, J., 12 Jun 2015, In : Physical Review B. 91, 23, p. 1-9 235313.

    Research output: Contribution to journalArticleScientificpeer-review

  51. Published

    Bipolar Monte Carlo simulation of hot carriers in III-N LEDs

    Kivisaari, P., Sadi, T., Li, J., Georgiev, V., Oksanen, J., Rinke, P. & Tulkki, J., 10 May 2015, Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD. IEEE Computer Society, Vol. 2015-May. p. 11-12 2 p. 7292797

    Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

  52. Published

    Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory,

    Ihrig, A. C., Wieferink, J., Zhang, I. Y., Ropo, M., Ren, X., Rinke, P., Scheffler, M. & Blum, V., 2015, In : New Journal of Physics. 17, 9, p. 1-20 093020.

    Research output: Contribution to journalArticleScientificpeer-review

  53. Published

    Approaching Truly Freestanding Graphene: The Structure of Hydrogen-Intercalated Graphene on 6H-SiC(0001)

    Sforzini, J., Nemec, L., Denig, T., Stadtmüller, B., Lee, T-L., Kumpf, C., Soubatch, S., Starke, U., Rinke, P., Blum, V., Bocquet, F. C. & Tautz, F. S., 2015, In : Physical Review Letters. 114, 10, p. 1-6 106804.

    Research output: Contribution to journalArticleScientificpeer-review

  54. Published

    Beyond the GW approximation: A second-order screened exchange correction

    Ren, X., Marom, N., Caruso, F., Scheffler, M. & Rinke, P., 2015, In : Physical Review B. 92, p. 1-6 081104.

    Research output: Contribution to journalArticleScientificpeer-review

  55. Published

    Correction to Integer versus Fractional Charge Transfer at Metal(/Insulator)/Organic Interfaces: Cu(/NaCl)/TCNE

    Hofmann, O. T., Rinke, P., Scheffler, M. & Heimel, G., 2015, In : ACS Nano. 9, 8, p. 8637-8637

    Research output: Contribution to journalArticleScientificpeer-review

  56. Published

    Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

    Sezen, H., Shang, H., Bebensee, F., Yang, C., Buchholz, M., Nefedov, A., Heissler, S., Carbogno, C., Scheffler, M., Rinke, P. & Woll, C., 2015, In : Nature Communications. 6, 1 p., 7694.

    Research output: Contribution to journalArticleScientificpeer-review

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