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| | Preview | Author(s) | Title | Type | Issue Date |
| 101 | | Li, Xia ; Haunold, Thomas ; Werkovits, Stefan ; Marks, Laurence D ; Blaha, Peter ; Rupprechter, Günther | CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111) | Article Artikel  | 21-Apr-2022 |
| 102 | | Comas-Vives, Aleix | Atomistic Simulations of Thermocatalytic Conversion of CO2 | Presentation Vortrag | 20-Apr-2022 |
| 103 | | Buchner, Florian | Studies on the Fe₂O₃(1-102) Surface Using Evolutionary Search | Presentation Vortrag | 3-Apr-2022 |
| 104 | | Heid, Esther Carina | Machine learning in chemistry and beyond | Presentation Vortrag | 22-Mar-2022 |
| 105 | | Madsen, Georg Kent Hellerup | BoltzTraP2 | Presentation Vortrag | 8-Feb-2022 |
| 106 | | Comas-Vives, Aleix | Reptes i Oportunitats en la Modelització de Catalitzadors Heterogenis | Presentation Vortrag | 25-Jan-2022 |
| 107 | | Kovacs, Peter ; Tran, Fabien ; Hanbury, Allan ; Madsen, Georg Kent Hellerup | Similarity Clustering for Representative Sets of Inorganic Solids for Density Functional Testing | Article Artikel | 11-Jan-2022 |
| 108 | | Montes-Campos, Hadrián ; Carrete, Jesús ; Bichelmaier, Sebastian ; Varela, Luis M ; Madsen, Georg K H | A Differentiable Neural-Network Force Field for Ionic Liquids | Article Artikel | 10-Jan-2022 |
| 109 | | Blaha, Peter | Density-functional theory approaches to XAS in solids | Book Contribution Buchbeitrag | 2022 |
| 110 | | Talmazan, Radu A. ; Refugio Monroy, J. ; del Río‐Portilla, Federico ; Castillo, Ivan ; Podewitz, Maren | Cover Feature: Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst (ChemCatChem 20/2022) | Article Artikel | 2022 |
| 111 | | Podewitz, M. | Towards predictive computational catalysis – a case study of olefin metathesis with Mo imido alkylidene N-heterocyclic carbene catalysts | Book Contribution Buchbeitrag | 2022 |
| 112 | | Dinu, Dennis F. ; Bartl, Pit ; Quoika, Patrick K. ; Podewitz, Maren ; Liedl, Klaus R. ; Grothe, Hinrich ; Loerting, Thomas | Increase of Radiative Forcing through Midinfrared Absorption by Stable CO2 Dimers? | Artikel Article | 2022 |
| 113 | | Podewitz, Maren | Trendbericht Theoretische Chemie 2/2: Mit dem Computer zu effizienteren Katalysatoren | Article Artikel | 1-Nov-2021 |
| 114 | | Al‐Sayed, Emir ; Nandan, Sreejith P. ; Tanuhadi, Elias ; Giester, Gerald ; Arrigoni, Marco ; Madsen, Georg Kent Hellerup ; Cherevan, Alexey ; Eder, Dominik ; Rompel, Annette | Cover Feature: Phosphate‐Templated Encapsulation of a {CoII₄O₄} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts (12/2021) | Article Artikel | 2-Jun-2021 |
| 115 | | Frerichs, Joop E. ; Koppe, Jonas ; Engelbert, Simon ; Heletta, Lukas ; Brunklaus, Gunther ; Winter, Martin ; Madsen, Georg Kent Hellerup ; Hansen, Michael Ryan | ¹¹⁹Sn and ⁷Li Solid-State NMR of the Binary Li-Sn Intermetallics: Structural Fingerprinting and Impact on the Isotropic ¹¹⁹Sn Shift via DFT Calculations | Artikel Article | 25-May-2021 |
| 116 | | Weber, Stefan ; Glavic, Manuel ; Stöger, Berthold ; Pittenauer, Ernst ; Podewitz, Maren ; Veiros, Luis F. ; Kirchner, Karl | Manganese-Catalyzed Dehydrogenative Silylation of Alkenes Following two Parallel Inner-Sphere Pathways | Artikel Article | 2021 |
| 117 | | Kundu, Ashis ; Yang, Xiaolong ; Ma, Jinlong ; Feng, Tianli ; Carrete, Jesús ; Ruan, Xiulin ; Madsen, Georg K. H. ; Li, Wu | Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride | Artikel Article | 2021 |
| 118 | | Kundu, A. ; Ma, J. ; Carrete, J. ; Madsen, G.K.H. ; Li, W. | Anomalously large lattice thermal conductivity in metallic tungsten carbide and its origin in the electronic structure | Artikel Article | 2020 |
| 119 | | Kovács, Péter ; Zhu, Xiaosi ; Carrete, Jesús ; Madsen, Georg K. H. ; Wang, Zhao | Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons | Artikel Article | 2020 |
| 120 | | Blaha, Peter | WIEN2k, an augmented plane wave plus local orbital package for the electronic structure of solids | Book Contribution Buchbeitrag | 2020 |
