P. Rinke

发表

GW100: Benchmarking G0W0 for Molecular Systems.

Chao Yang, S. Louie, F. Liu, 2015, Journal of chemical theory and computation.

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions

A. Tkatchenko, M. Scheffler, X. Ren, 2012, 1201.0655.

Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications

G. Rignanese, M. Grüning, F. Bruneval, 2011 .

New perspective on formation energies and energy levels of point defects in nonmetals.

M. Scheffler, P. Rinke, R. Ramprasad, 2012, Physical review letters.

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

Johannes T. Margraf, P. Rinke, K. Reuter, 2020, Scientific Data.

Chemical diversity in molecular orbital energy predictions with kernel ridge regression.

M. Rupp, P. Rinke, A. Stuke, 2018, The Journal of chemical physics.

Efficient Bayesian Inference of Atomistic Structure in Complex Functional Materials

M. Gutmann, J. Corander, P. Rinke, 2017 .

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Matthias Scheffler, Patrick Rinke, Christoph Freysoldt, 2005, cond-mat/0502404.

Lithium‐Ion Battery Technology for Voltage Control of Perpendicular Magnetization

S. van Dijken, P. Rinke, R. Mansell, 2022, Advanced Functional Materials.

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

P. Rinke, T. Sadi, Jingrui Li, 2017 .

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

P. Rinke, V. Georgiev, T. Sadi, 2015, 2015 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD).

Wave-function inspired density functional applied to the H2/ H 2 + challenge

Igor Ying Zhang, M. Scheffler, P. Rinke, 2016, 1604.03929.

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

P. Rinke, L. Himanen, A. Foster, 2019, Advanced science.

Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

Mikkel N. Schmidt, Aki Vehtari, P. Rinke, 2019, Advanced science.

Auger recombination rates in nitrides from first principles

K. Delaney, P. Rinke, C. D. Walle, 2009, 0904.3559.

Indirect Auger recombination as a cause of efficiency droop in nitride light-emitting diodes

K. Delaney, P. Rinke, E. Kioupakis, 2011 .

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Dorothea Golze, Patrick Rinke, P. Rinke, 2019, Front. Chem..

Predicting Gas-Particle Partitioning Coefficients of Atmospheric Molecules with Machine Learning

P. Rinke, M. Todorovi'c, H. Vehkamäki, 2020 .

Ultra thin ZnO on metal substrates: An ab initio study

P. Rinke, A. Knorr, Björn Bieniek, 2016 .

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2009 .

Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

M. Scheffler, P. Rinke, V. Atalla, 2013, 1310.2097.

Electron-phonon coupling in d -electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission

M. Scheffler, P. Rinke, H. Petek, 2019, Physical Review Research.

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

P. Rinke, M. Todorović, J. Järvi, 2020, Beilstein journal of nanotechnology.

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

P. Rinke, J. Stähler, 2017 .

Global and local aspects of energy level alignment at organic-ZnO interfaces

P. Rinke, J. Stähler, 2016 .

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

P. Rinke, Jari Jarvi, Jingrui Li, 2017, Physical Review B.

Raman study of 2,7-bis(biphenyl-4-yl-)2',7'-ditertbutyl-9,9'-spirobifluorene adsorbed on oxide surfaces

P. Rinke, T. Heinz, F. Henneberger, 2013 .

Native Vacancy Defects in MXenes at Etching Conditions

P. Rinke, H. Komsa, R. Ibragimova, 2022, Chemistry of Materials.

Machine Learning as a Tool to Engineer Microstructures: Morphological Prediction of Tannin-Based Colloids Using Bayesian Surrogate Models

P. Rinke, M. Todorović, O. Rojas, 2021 .

Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models

P. Rinke, M. Todorović, O. Rojas, 2022, MRS bulletin.

Machine learning as a tool to engineer microstructures: Morphological prediction of tannin-based colloids using Bayesian surrogate models

P. Rinke, M. Todorović, O. Rojas, 2021, MRS Bulletin.

surfaces and 2 D materials

P. Rinke, L. Himanen, A. Foster, 2018 .

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

P. Rinke, O. Hofmann, 2017 .

Doping dependence of the surface phase stability of polar O-terminated (0001̅) ZnO

P. Rinke, N. Moll, O. Hofmann, 2017 .

Machine Learning Optimization of Lignin Properties in Green Biorefineries

P. Rinke, M. Todorović, Dmitry E. Tarasov, 2022, ACS Sustainable Chemistry & Engineering.

Machine learning sparse tight-binding parameters for defects

P. Rinke, M. Todorović, Kunal Ghosh, 2022, npj Computational Materials.

Hybrid functional studies of the oxygen vacancy in TiO 2

Georg Kresse, Patrick Rinke, Joel B. Varley, 2010 .

Boron doping in gallium oxide from first principles

P. Rinke, Jingrui Li, J. Lehtomäki, 2019, Journal of Physics Communications.

First-principles calculations of indirect Auger recombination in nitride semiconductors

K. Delaney, P. Rinke, E. Kioupakis, 2014, 1412.7555.

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

P. Rinke, M. Dvorak, Dorothea Golze, 2018, Physical Review Materials.

Image resonance in the many-body density of states at a metal surface

G. Fratesi, P. Rinke, R. Godby, 2003, cond-mat/0305678.

Vertex corrections in localized and extended systems

Andrew J. Morris, K. Delaney, M. Stankovski, 2007, cond-mat/0702294.

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

Matthias Scheffler, Patrick Rinke, Sebastian Kokott, 2017, 1710.03722.

Piecewise linearity in the $GW$ approximation for accurate quasiparticle energy predictions

F. Caruso, P. Rinke, S. Kummel, 2015, 1512.02081.

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

M. Scheffler, P. Rinke, C. Freysoldt, 2005, cond-mat/0502404.

Roadmap on Machine learning in electronic structure

Kristof T. Schütt, T. Carrington, S. Manzhos, 2022, Electronic Structure.

Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

M. Scheffler, P. Rinke, A. Qteish, 2006, cond-mat/0610141.

Efficient modeling of organic adsorbates on oxygen-intercalated graphene on Ir(111)

P. Rinke, M. Todorović, J. Järvi, 2022, Physical Review B.

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

Matthias Scheffler, Patrick Rinke, Oliver T. Hofmann, 2015, ACS nano.

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

P. Rinke, M. Dvorak, P. Liljeroth, 2017, ACS nano.

Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN

M. Scheffler, P. Rinke, A. Qteish, 2006, cond-mat/0611435.

Compositional engineering of perovskites with machine learning

P. Rinke, M. Todorović, Jingrui Li, 2022, Physical Review Materials.

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

M. Scheffler, F. Caruso, X. Ren, 2015 .

Benchmark of GW Methods for Core-Level Binding Energies

Weitao Yang, P. Rinke, Dorothea Golze, 2022, Journal of chemical theory and computation.

Integrating Bayesian Inference with Scanning Probe Experiments for Robust Identification of Surface Adsorbate Configurations (Adv. Funct. Mater. 32/2021)

Milica M Todorovic, P. Rinke, Benjamin Alldritt, 2021, Advanced Functional Materials.

Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW

T. Laurila, P. Rinke, Dorothea Golze, 2021, Chemistry of materials : a publication of the American Chemical Society.

Local aspects of hydrogen-induced metallization of the ZnO(101¯0) surface

P. Rinke, J. Deinert, O. Hofmann, 2015, 1502.04869.

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

F. Bechstedt, A. Janotti, C. Walle, 2011 .

Electronic band structure of zirconia and hafnia polymorphs from the GW perspective

M. Scheffler, R. Gómez-Abal, P. Rinke, 2010 .

Dielectric anisotropy in the GW space-time method

M. Scheffler, P. Rinke, C. Freysoldt, 2006, Comput. Phys. Commun..

Applying hybrid functional and many body methods to rare earth: a study of Cerium clusters

M. Scheffler, Á. Rubio, X. Ren, 2010 .

Charge Transfer into Organic Thin Films: A Deeper Insight through Machine‐Learning‐Assisted Structure Search

Alexander T. Egger, P. Rinke, M. Todorović, 2020, Advanced Science.

First-principles modeling of localized d states with the GW@LDA+U approach

M. Scheffler, R. Gómez-Abal, P. Rinke, 2010 .

Role of CsMnCl3 Nanocrystal Structure on Its Luminescence Properties

P. Rinke, Jingrui Li, A. Matuhina, 2023, ACS Applied Nano Materials.

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

Sergey V. Levchenko, Matthias Scheffler, Patrick Rinke, 2015, Comput. Phys. Commun..

Electronic properties of lanthanide oxides from the GW perspective

Matthias Scheffler, Hong Jiang, Patrick Rinke, 2012 .

Assessment of correlation energies based on the random-phase approximation

Georg Kresse, Gustavo E. Scuseria, Matthias Scheffler, 2011, 1111.0173.

A balanced treatment of static and dynamic correlation in free- and Mg-porphyrin

P. Rinke, M. Dvorak, 2020, 2006.09827.

First-principles optical spectra for F centers in MgO.

Friedhelm Bechstedt, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

Density-functional theory for f-electron systems: the α-γ phase transition in cerium.

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

P. Erhart, P. Rinke, H. Komsa, 2021, The journal of physical chemistry letters.

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

Patrick Rinke, J. V. Ortiz, Xinguo Ren, 2016, Journal of chemical theory and computation.

Random-phase approximation and its applications in computational chemistry and materials science

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2012, Journal of Materials Science.

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

M. Scheffler, Á. Rubio, X. Ren, 2016 .

Relativistic correction scheme for core-level binding energies from GW.

P. Rinke, V. Blum, Dorothea Golze, 2020, The Journal of chemical physics.

Benchmark of GW Approaches for the GW100 Test Set.

Patrick Rinke, Matthias Dauth, F. Caruso, 2016, Journal of chemical theory and computation.

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

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2015, 1506.03680.

Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

M. Scheffler, Á. Rubio, F. Caruso, 2014, 1412.7507.

DScribe: Library of Descriptors for Machine Learning in Materials Science pdf

Filippo Federici Canova, Adam S. Foster, Patrick Rinke, 2019, Comput. Phys. Commun..

Theory of excitation transfer between two-dimensional semiconductor and molecular layers

Judith F. Specht, Eike Verdenhalven, Andreas Knorr, 2017, 1711.08955.

Electronic Characterization of a Charge-Transfer Complex Monolayer on Graphene

P. Rinke, M. Dvorak, P. Liljeroth, 2021, ACS nano.

Graphene Engineering: An ab initio Study of the Thermodynamic Stability of Epitaxial Graphene and the Surface Reconstructions of Silicon Carbide

L. Wirtz, P. Rinke, C. Draxl, 2015 .

Localized and itinerant states in lanthanide oxides united by GW @ LDA+U.

M. Scheffler, R. Gómez-Abal, P. Rinke, 2009, Physical review letters.

Self-interaction in Green's-function theory of the hydrogen atom

P. Rinke, R. Godby, W. Nelson, 2007, cond-mat/0701592.

Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial.

Matthias Scheffler, Patrick Rinke, Anderson Janotti, 2008, Physical review letters.

Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

M. Scheffler, P. Rinke, J. Neugebauer, 2008, 0801.0421.

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

M. Scheffler, P. Rinke, J. Neugebauer, 2007 .

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

Dorothea Golze, Patrick Rinke, P. Rinke, 2018, Journal of chemical theory and computation.

GW100: Benchmarking G0W0 for Molecular Systems.

Evers, Chao Yang, S. Louie, 2015, Journal of chemical theory and computation.

Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

M. Scheffler, P. Rinke, J. Deinert, 2013, The Journal of chemical physics.

Unified description of ground and excited states of finite systems: The self-consistent GW approach

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, 1202.3547.

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2013 .

Benchmark of $\boldsymbol{GW}$ Methods for Core-Level Binding Energies

Weitao Yang, P. Rinke, Dorothea Golze, 2022, 2206.05627.

All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies.

P. Rinke, Dorothea Golze, Yi Yao, 2022, Journal of chemical theory and computation.

Accurate Absolute and Relative Core-Level Binding Energies from GW

P. Rinke, Dorothea Golze, Levi Keller, 2019, The journal of physical chemistry letters.

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

P. Rinke, M. Dvorak, 2018, Physical Review B.

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

Matthias Scheffler, Patrick Rinke, Xinguo Ren, 2015 .

Evidence for photogenerated intermediate hole polarons in ZnO

M. Scheffler, P. Rinke, H. Sezen, 2015, Nature Communications.

Determination of Internal Loss in Nitride Lasers from First Principles

Patrick Rinke, Chris G. Van de Walle, P. Rinke, 2010 .

Role of strain in polarization switching in semipolar InGaN/GaN quantum wells

M. Scheffler, C. Walle, P. Rinke, 2010 .

Strain effects and band parameters in MgO, ZnO, and CdO

M. Scheffler, C. Walle, P. Rinke, 2012 .

Band parameters and strain effects in ZnO and group-III nitrides

M. Scheffler, C. Walle, P. Rinke, 2010 .

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

M. Scheffler, C. Walle, P. Rinke, 2009 .

Surface reconstruction of tetragonal methylammonium lead triiodide

P. Rinke, M. Dvorak, Jingrui Li, 2021, APL Materials.

Ultrathin oxides: bulk-oxide-like model surfaces or unique films?

M. Scheffler, P. Rinke, C. Freysoldt, 2007, Physical review letters.

Bayesian inference of atomistic structure in functional materials

Jukka Corander, Patrick Rinke, Milica Todorović, 2017, npj Computational Materials.

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

Patrick Rinke, Noa Marom, P. Rinke, 2016, Journal of chemical theory and computation.

Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining DFT and GW

T. Laurila, P. Rinke, Dorothea Golze, 2021 .

Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1–x)S2x Alloys

F. Bechstedt, P. Rinke, A. Schleife, 2012 .

Optimizing optical absorption of TiO2 by alloying with TiS2

Patrick Rinke, Anderson Janotti, Naoto Umezawa, 2008 .

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GW approach

M. Scheffler, P. Rinke, V. Blum, 2015, 1503.03704.

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

Matthias Scheffler, Patrick Rinke, Christian Carbogno, 2016, Comput. Phys. Commun..

Single-Atom Dopants in Plasmonic Nanocatalysts

P. Rinke, Tuomas P. Rossi, Daniel Sorvisto, 2023, The Journal of Physical Chemistry C.

Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001).

V Blum, C. Kumpf, U. Starke, 2014, Physical review letters.

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

P. Rinke, Jingrui Li, 2016, 1602.08935.

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

Matthias Scheffler, Patrick Rinke, Oliver T. Hofmann, 2016 .

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

P. Rinke, M. Rossi, Jingrui Li, 2018, The journal of physical chemistry letters.

Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning

P. Rinke, M. Todorović, H. Vehkamäki, 2020, Atmospheric Chemistry and Physics.

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

Matthias Scheffler, Patrick Rinke, Viktor Atalla, 2013 .

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Alexandre Tkatchenko, Matthias Scheffler, Patrick Rinke, 2010, Physical review letters.

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

Mariana Rossi, Matthias Scheffler, Patrick Rinke, 2018, New Journal of Physics.

Energy Conversion: Solid‐State Lighting

A. Janotti, C. Walle, P. Rinke, 2013 .

8 Energy Conversion : Solid-State Lighting

A. Janotti, C. Walle, P. Rinke, 2013 .

Improved One-Shot Total Energies from the Linearized GW Density Matrix.

F. Bruneval, P. Rinke, M. Dvorak, 2021, Journal of chemical theory and computation.

Bond breaking and bond formation: how electron correlation is captured in many-body perturbation theory and density-functional theory.

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2012, Physical review letters.

Defect Formation Energies without the Band-Gap Problem: Combining DFT and \textit{GW} for the Silicon Self-Interstitial

M. Scheffler, A. Janotti, C. Walle, 2008 .

Space-charge transfer in hybrid inorganic-organic systems.

Raphael Schlesinger, Fritz Henneberger, Johannes Frisch, 2013, Physical review letters.

Screening in two dimensions: GW calculations for surfaces and thin films using the repeated-slab approach

M. Scheffler, P. Rinke, C. Freysoldt, 2008, 0801.1714.

Comment on "band-gap problem in semiconductors revisited: effects of core States and many-body self-consistency".

K. Delaney, Á. Rubio, P. Rinke, 2004, Physical review letters.

Image states in metal clusters

Patrick Rinke, P. Garcia-Gonzalez, R. W. Godby, 2004, cond-mat/0412138.

Effects of strain on the band structure of group-III nitrides

M. Scheffler, A. Janotti, C. Walle, 2014 .

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

Moon J. Kim, P. Rinke, V. Blum, 2019, Physical Review Materials.

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

P. Rinke, M. Dvorak, M. Todorović, 2022, ACS applied materials & interfaces.

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Matthias Scheffler, Patrick Rinke, Ville Havu, 2010, 1004.3948.

Projective Preferential Bayesian Optimization pdf

Samuel Kaski, Petrus Mikkola, Milica Todorovic, 2020, ICML.

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

Igor Ying Zhang, J. Perdew, M. Scheffler, 2016, Physical review letters.

A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?

J. Chelikowsky, M. Scheffler, Á. Rubio, 2012, 1211.0416.

Benchmark of GW methods for azabenzenes

Angel Rubio, James R. Chelikowsky, Matthias Scheffler, 2012 .

Exploring the Conformers of an Organic Molecule on a Metal Cluster with Bayesian Optimization

P. Rinke, M. Todorović, Xiaomi Guo, 2023, J. Chem. Inf. Model..

Community college athletes: The influence of the chance to compete on college choice

P. Rinke, 2011 .

Exploring the lead-free mixed-metal chalcohalide Sn$_2$BCh$_2$X$_3$ materials space for photovoltaic applications

P. Rinke, Jingrui Li, Paola Vivo, 2023, 2306.17745.

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

P. Rinke, L. Himanen, Jingrui Li, 2019, New Journal of Physics.

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

P. Rinke, Dorothea Golze, M. Todorović, 2019, Physical Review Materials.

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

D. Physics, U. Helsinki, P. S. D. O. Physics, 2018, New Journal of Physics.

Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters.

P. Rinke, M. Kuisma, A. H. Larsen, 2020, The Journal of chemical physics.

Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor

Raphael Schlesinger, Fritz Henneberger, Johannes Frisch, 2013 .

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

P. Rinke, O. Hofmann, Bjoern Bieniek, 2015 .

Polarons in ZnO : A Combined Experimental and Theoretical Study

M. Scheffler, P. Rinke, H. Sezen, 2014 .

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

P. Rinke, K. Reuter, H. Oberhofer, 2020, Scientific Data.

Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3 × 3) - 3C - SiC(-1-1-1) reconstruction

M. Scheffler, P. Rinke, V. Blum, 2015, 1503.08588.

Assessing the graphene and SiC ( 1̄1̄1̄ ) interface : Surface equilibria and the ( 3 × 3 )-3 CSiC ( 1̄1̄1̄ ) reconstruction

M. Scheffler, P. Rinke, V. Blum, 2014 .

Updates to the DScribe library: New descriptors and derivatives.

Eiaki V. Morooka, P. Rinke, L. Himanen, 2023, The Journal of chemical physics.

Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks

Gustavo E. Scuseria, Matthias Scheffler, Patrick Rinke, 2012, 1212.3674.

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

Adam S. Foster, Patrick Rinke, Lauri Himanen, 2018, npj Computational Materials.

Atomic structures, conformers and thermodynamic properties of 32k atmospheric molecules

P. Rinke, M. Todorović, H. Vehkamäki, 2023, Scientific data.

Multiscale approach to the electronic structure of doped semiconductor surfaces

L. Kronik, M. Scheffler, P. Rinke, 2014, 1411.2781.

Stabilization of semiconductor surfaces through bulk dopants

P. Rinke, N. Moll, O. Hofmann, 2013 .

Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

P. Rinke, O. Lopez-Acevedo, Xi Chen, 2018, International journal of molecular sciences.

Efficient hyperparameter tuning for kernel ridge regression with Bayesian optimization

Patrick Rinke, Annika Stuke, Milica Todorovi'c, 2020, Mach. Learn. Sci. Technol..

7 Scientific Highlight of the Month: " Exciting Prospects for Solids: Exact-exchange Based Functionals Meet Quasiparticle Energy Calculations " Exciting Prospects for Solids: Exact-exchange Based Functionals Meet Quasiparticle Energy Calculations

M. Scheffler, P. Rinke, J. Neugebauer, 2022 .

Efficient Amino Acid Conformer Search with Bayesian Optimization

P. Rinke, M. Todorović, Xi Chen, 2021, Journal of chemical theory and computation.

Efficient Cysteine Conformer Search with Bayesian Optimization

Milica Todorovic, Patrick Rinke, P. Rinke, 2020, 2006.15006.

Charged oxygen defects in SiO2: going beyond local and semilocal approximations to density functional theory.

P. Rinke, L. Martin-Samos, Y. Limoge, 2010, Physical review letters.

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

P. Rinke, M. Dvorak, P. Liljeroth, 2017, ACS nano.

Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films.

M. Scheffler, P. Rinke, C. Freysoldt, 2009, Physical review letters.

Self-consistent GW: an all-electron implementation with localized basis functions

Angel Rubio, Matthias Scheffler, Patrick Rinke, 2013, 1304.4039.

Correction: Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO

M. Scheffler, P. Rinke, H. Sezen, 2015, Nature Communications.

Thermodynamic equilibrium conditions of graphene films on SiC.

Matthias Scheffler, Patrick Rinke, Volker Blum, 2013, Physical review letters.

Chemical diversity in molecular orbital energy predictions with kernel ridge regression.

M. Rupp, P. Rinke, A. Stuke, 2018, The Journal of chemical physics.

Molecular Conformer Search with Low-Energy Latent Space

Yong Xu, W. Duan, P. Rinke, 2022, Journal of chemical theory and computation.

Machine Learning: Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra (Adv. Sci. 9/2019)

Mikkel N. Schmidt, P. Rinke, A. Stuke, 2019, Advanced Science.