@article{40250,
  author       = {{Jain, Mitisha and Gerstmann, Uwe and Schmidt, Wolf Gero and Aldahhak, Hazem}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  keywords     = {{Computational Mathematics, General Chemistry}},
  number       = {{6}},
  pages        = {{413--420}},
  publisher    = {{Wiley}},
  title        = {{{Adatom mediated adsorption of            <scp>N‐heterocyclic</scp>            carbenes on Cu(111) and Au(111)}}},
  doi          = {{10.1002/jcc.26801}},
  volume       = {{43}},
  year         = {{2021}},
}

@article{29747,
  author       = {{Jurgen von Bardeleben, Hans and Cantin, Jean-Louis and Gerstmann, Uwe and Schmidt, Wolf Gero and Biktagirov, Timur}},
  issn         = {{1530-6984}},
  journal      = {{Nano Letters}},
  keywords     = {{Mechanical Engineering, Condensed Matter Physics, General Materials Science, General Chemistry, Bioengineering}},
  number       = {{19}},
  pages        = {{8119--8125}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC}}},
  doi          = {{10.1021/acs.nanolett.1c02564}},
  volume       = {{21}},
  year         = {{2021}},
}

@article{29749,
  author       = {{Murzakhanov, F. F. and Yavkin, B. V. and Mamin, G. V. and Orlinskii, S. B. and von Bardeleben, H. J. and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  pages        = {{245203}},
  publisher    = {{American Physical Society (APS)}},
  title        = {{{Hyperfine and nuclear quadrupole splitting of the NV− ground state in 4H-SiC}}},
  doi          = {{10.1103/physrevb.103.245203}},
  volume       = {{103}},
  year         = {{2021}},
}

@article{22010,
  author       = {{Aldahhak, Hazem and Hogan, Conor and Lindner, Susi and Appelfeller, Stephan and Eisele, Holger and Schmidt, Wolf Gero and Dähne, Mario and Gerstmann, Uwe and Franz, Martin}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  pages        = {{035303}},
  title        = {{{Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy}}},
  doi          = {{10.1103/physrevb.103.035303}},
  volume       = {{103}},
  year         = {{2021}},
}

@article{21360,
  author       = {{Luk, Samuel M. H. and Vergnet, Hadrien and Lafont, Ombline and Lewandowski, Przemyslaw and Kwong, Nai H. and Galopin, Elisabeth and Lemaitre, Aristide and Roussignol, Philippe and Tignon, Jérôme and Schumacher, Stefan and Binder, Rolf and Baudin, Emmanuel}},
  issn         = {{2330-4022}},
  journal      = {{ACS Photonics}},
  pages        = {{449--454}},
  title        = {{{All-Optical Beam Steering Using the Polariton Lighthouse Effect}}},
  doi          = {{10.1021/acsphotonics.0c01962}},
  year         = {{2021}},
}

@article{40433,
  author       = {{Dong, Chuan-Ding and Schumacher, Stefan}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  keywords     = {{Surfaces, Coatings and Films, Physical and Theoretical Chemistry, General Energy, Electronic, Optical and Magnetic Materials}},
  number       = {{40}},
  pages        = {{21824--21830}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors}}},
  doi          = {{10.1021/acs.jpcc.1c05666}},
  volume       = {{125}},
  year         = {{2021}},
}

@article{19501,
  author       = {{Zhao, Bin and Manthe, Uwe}},
  issn         = {{0021-9606}},
  journal      = {{The Journal of Chemical Physics}},
  keywords     = {{pc2-ressources}},
  title        = {{{Non-adiabatic transitions in the reaction of fluorine with methane}}},
  doi          = {{10.1063/5.0013852}},
  year         = {{2020}},
}

@article{19503,
  author       = {{Eckhoff, Marco and Blöchl, Peter E. and Behler, Jörg}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  keywords     = {{pc2-ressources}},
  title        = {{{Hybrid density functional theory benchmark study on lithium manganese oxides}}},
  doi          = {{10.1103/physrevb.101.205113}},
  year         = {{2020}},
}

@article{19507,
  author       = {{Barkhausen, Franziska and Schumacher, Stefan and Ma, Xuekai}},
  issn         = {{0146-9592}},
  journal      = {{Optics Letters}},
  keywords     = {{pc2-ressources}},
  title        = {{{Multistable circular currents of polariton condensates trapped in ring potentials}}},
  doi          = {{10.1364/ol.386250}},
  year         = {{2020}},
}

@article{19511,
  author       = {{Pukrop, Matthias and Schumacher, Stefan}},
  issn         = {{2470-0045}},
  journal      = {{Physical Review E}},
  keywords     = {{pc2-ressources}},
  title        = {{{Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid}}},
  doi          = {{10.1103/physreve.101.012207}},
  year         = {{2020}},
}

@inbook{19521,
  author       = {{Pfannschmidt, Karlson and Hüllermeier, Eyke}},
  booktitle    = {{Lecture Notes in Computer Science}},
  isbn         = {{9783030582845}},
  issn         = {{0302-9743}},
  title        = {{{Learning Choice Functions via Pareto-Embeddings}}},
  doi          = {{10.1007/978-3-030-58285-2_30}},
  year         = {{2020}},
}

@article{19560,
  author       = {{Parreño-Torres, Consuelo and Alvarez-Valdes, Ramon and Ruiz, Rubén and Tierney, Kevin}},
  issn         = {{1366-5545}},
  journal      = {{Transportation Research Part E: Logistics and Transportation Review}},
  keywords     = {{pc2-ressources}},
  title        = {{{Minimizing crane times in pre-marshalling problems}}},
  doi          = {{10.1016/j.tre.2020.101917}},
  year         = {{2020}},
}

@inbook{19561,
  author       = {{Sellmann, Meinolf and Tierney, Kevin}},
  booktitle    = {{Lecture Notes in Computer Science}},
  isbn         = {{9783030535513}},
  issn         = {{0302-9743}},
  keywords     = {{pc2-ressources}},
  title        = {{{Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types}}},
  doi          = {{10.1007/978-3-030-53552-0_12}},
  year         = {{2020}},
}

@article{19562,
  author       = {{Kuhlemann, Stefan and Tierney, Kevin}},
  issn         = {{1381-1231}},
  journal      = {{Journal of Heuristics}},
  keywords     = {{pc2-ressources}},
  title        = {{{A genetic algorithm for finding realistic sea routes considering the weather}}},
  doi          = {{10.1007/s10732-020-09449-7}},
  year         = {{2020}},
}

@article{19679,
  abstract     = {{<jats:p>In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.</jats:p>}},
  author       = {{Ojha, Deepak and Kühne, Thomas D.}},
  issn         = {{1420-3049}},
  journal      = {{Molecules}},
  title        = {{{“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}}},
  doi          = {{10.3390/molecules25173939}},
  volume       = {{25}},
  year         = {{2020}},
}

@article{19680,
  abstract     = {{This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures.}},
  author       = {{Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}},
  issn         = {{0003-4916}},
  journal      = {{Annals of Physics}},
  pages        = {{168290}},
  title        = {{{Disordered crystals from first principles II: Transport coefficients}}},
  doi          = {{https://doi.org/10.1016/j.aop.2020.168290}},
  volume       = {{421}},
  year         = {{2020}},
}

@article{19681,
  author       = {{Salem, M. Alaraby and Kühne, Thomas D.}},
  issn         = {{0026-8976}},
  journal      = {{Molecular Physics}},
  pages        = {{1--6}},
  title        = {{{Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}}},
  doi          = {{10.1080/00268976.2020.1797920}},
  year         = {{2020}},
}

@article{19823,
  abstract     = {{Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells.}},
  author       = {{Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}},
  issn         = {{1359-6454}},
  journal      = {{Acta Materialia}},
  keywords     = {{Chalcopyrite absorber, Scanning tunneling spectroscopy, Electron backscatter diffraction, Density functional theory, Surface dipole}},
  title        = {{{Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}}},
  doi          = {{https://doi.org/10.1016/j.actamat.2020.09.028}},
  volume       = {{200}},
  year         = {{2020}},
}

@article{20233,
  abstract     = {{The challenge of designing new tunable nonlinear dielectric materials with tailored properties has attracted an increasing amount of interest recently. Herein, we study the effective nonlinear dielectric response of a stochastic paraelectric-dielectric composite consisting of equilibrium distributions of circular and partially penetrable disks (or parallel, infinitely long, identical, partially penetrable, circular cylinders) of a dielectric phase randomly dispersed in a continuous matrix of a paraelectric phase. The random microstructures were generated using the Metropolis Monte Carlo algorithm. The evaluation of the effective permittivity and tunability were carried out by employing either a Landau thermodynamic model or its Johnson’s approximation to describe the field-dependent permittivity of the paraelectric phase and solving continuum-electrostatics equations using finite element calculations. We reveal that the percolation threshold in this composite governs the critical behavior of the effective permittivity and tunability. For microstructures below the percolation threshold, our simulations demonstrate a strong nonlinear behaviour of the field-dependent effective permittivity and very high tunability that increases as a function of dielectric phase concentration. Above the percolation threshold, the effective permittivity shows the tendency to linearization and the tunability dramatically drops down. The highly reduced permittivity and extraordinarily high tunability are obtained for the composites with dielectric impenetrable disks at high concentrations, in which the triggering of the percolation transition is avoided. The reported results cast light on distinct nonlinear behaviour of 2D and 3D stochastic composites and can guide the design of novel composites with the controlled morphology and tailored permittivity and tunability.}},
  author       = {{Myroshnychenko, Viktor and Smirnov, Stanislav and Jose, Pious Mathews Mulavarickal and Brosseau, Christian and Förstner, Jens}},
  issn         = {{1359-6454}},
  journal      = {{Acta Materialia}},
  pages        = {{116432}},
  title        = {{{Nonlinear dielectric properties of random paraelectric-dielectric composites}}},
  doi          = {{10.1016/j.actamat.2020.10.051}},
  volume       = {{203}},
  year         = {{2020}},
}

@article{21239,
  abstract     = {{The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of 8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.}},
  author       = {{Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}},
  journal      = {{ACS Applied Energy Materials}},
  number       = {{10}},
  pages        = {{10061--10069}},
  publisher    = {{American Chemical Society}},
  title        = {{{Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}}},
  doi          = {{10.1021/acsaem.0c01740}},
  volume       = {{3}},
  year         = {{2020}},
}