| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Theodorakis, Panagiotis E. ; Dellago, Christoph ; Kahl, Gerhard | A coarse-grained model for DNA-functionalized spherical colloids, revisited: Effective pair potential from parallel replica simulations | Artikel Article | 2013 |
| 2 | | Arrigoni, Marco ; Madsen, Georg K. H. | A comparative first-principles investigation on the defect chemistry of TiO2 anatase | Artikel Article | 2020 |
| 3 | | Pavelec, Jiri ; Hulva, Jan ; Halwidl, Daniel ; Bliem, Roland ; Gamba, Oscar ; Jakub, Zdenek ; Brunbauer, Florian ; Schmid, Michael ; Diebold, Ulrike ; Parkinson, Gareth S. | A multi-technique study of CO₂ adsorption on Fe₃O₄ magnetite | Artikel Article | 2017 |
| 4 | | Gallo, Alejandro ; Hummel, Felix ; Irmler, Andreas ; Grüneis, Andreas | A periodic equation-of-motion coupled-cluster implementation applied to F-centers in alkaline earth oxides | Artikel Article | 2021 |
| 5 | | Marcinkowski, Matthew D. ; Adamsen, Kræn C. ; Doudin, Nassar ; Sharp, Marcus A. ; Smith, R. Scott ; Wang, Yang ; Wendt, Stefan ; Lauritsen, Jeppe V. ; Parkinson, Gareth S. ; Kay, Bruce D. ; Dohnálek, Zdenek | Adsorption and reaction of methanol on Fe₃O₄(001) | Artikel Article | 2020 |
| 6 | | Schuster, Peter ; Mikosch, Hans ; Bauer, Günther | All electron density functional study of neutral and ionic polybromine clusters | Artikel Article | 1998 |
| 7 | | Qin, Lin ; Dellago, Christoph ; Kozeschnik, Ernst | An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations | Artikel Article | 2019 |
| 8 | | Krisiloff, David B. ; Oyeyemi, Victor B. ; Libisch, Florian ; Carter, Emily A. | Analysis of and remedies for unphysical ground states of the Multireference Averaged Coupled-Pair Functional | Artikel Article | 2014 |
| 9 | | Tran, Fabien ; Doumont, Jan ; Kalantari, Leila ; Blaha, Peter ; Rauch, Thomas ; Borlido, Pedro ; Botti, Silvana ; Marques, Miguel A. L. ; Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit | Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals | Artikel Article | 2021 |
| 10 | | Zen, Andrea ; Grüneis, Andreas ; Alfè, Dario ; Rossi, Mariana | Beyond GGA total energies for solids and surfaces | Article Artikel | 5-Aug-2022 |
| 11 | | Sterrer, Martin ; Berger, Thomas ; Diwald, Oliver ; Knözinger, Erich ; Sushko, Peter V. ; Shluger, Alexander L. | Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubes | Artikel Article | 2005 |
| 12 | | Gargallo-Caballero, Raquel ; Martín-García, Laura ; Quesada, Adrián ; Granados-Miralles, Cecilia ; Foerster, Michael ; Aballe, Lucía ; Bliem, Roland ; Parkinson, Gareth S. ; Blaha, Peter ; Marco, José F. ; de la Figuera, Juan | Co on Fe₃O₄(001): Towards precise control of surface properties | Artikel Article | 2016 |
| 13 | | Kovács, Péter ; Tran, Fabien ; Blaha, Peter ; Madsen, Georg K. H. | Comparative study of the PBE and SCAN functionals: The particular case of alkali metals | Artikel Article | 2019 |
| 14 | | Antlanger, Moritz ; Doppelbauer, Günther ; Mazars, Martial ; Kahl, Gerhard | Crystal phases of soft spheres systems in a slab geometry | Artikel Article | 2014 |
| 15 | | Carrete, Jesús ; Montes-Campos, Hadrián ; Wanzenböck, Ralf ; Heid, Esther ; Madsen, Georg K H | Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning | Article Artikel | 28-May-2023 |
| 16 | | Stadik, Alexander ; Kahl, Gerhard | Deformable hard particles confined in a disordered porous matrix | Article Artikel | 28-Dec-2021 |
| 17 | | Coslovich, D. ; Roland, C. M. | Density scaling in viscous liquids: From relaxation times to four-point susceptibilities | Artikel Article | 2009 |
| 18 | | Zhao, Xin ; Geskin, Victor ; Stadler, Robert | Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective | Artikel Article | 2017 |
| 19 | | Hauptmann, Astrid ; Handle, Karl F. ; Baloh, Philipp ; Grothe, Hinrich ; Loerting, Thomas | Does the emulsification procedure influence freezing and thawing of aqueous droplets? | Artikel Article | 2016 |
| 20 | | Ganguly, Saswati ; Shrivastav, Gaurav Prakash ; Lin, Shang-Chun ; Häring, Johannes ; Haussmann, Rudolf ; Kahl, Gerhard ; Oettel, Martin ; Fuchs, Matthias | Elasticity in crystals with a high density of local defects: Insights from ultra-soft colloids | Article Artikel | 14-Feb-2022 |