|
| | Preview | Author(s) | Title | Type | Issue Date |
| 1 |  | Wanzenböck, Ralf ; Buchner, Florian ; Kovács, Péter ; Madsen, Georg Kent Hellerup ; Carrete, Jesús | Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches | Article Artikel    | Apr-2024 |
| 2 | | Kovács, Péter ; Blaha, Peter ; Madsen, Georg K H | Origin of the success of mGGAs for bandgaps | Article Artikel | 29-Dec-2023 |
| 3 |  | Heid, Esther ; Probst, Daniel ; Green, William H ; Madsen, Georg Kent Hellerup | EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions | Article Artikel | 28-Dec-2023 |
| 4 | | Heid, Esther ; Greenman, Kevin P ; Chung, Yunsie ; Li, Shih-Cheng ; Graff, David E ; Vermeire, Florence ; Wu, Haoyang ; Green, William H ; McGill, Charles J | Chemprop: A Machine Learning Package for Chemical Property Prediction | Article Artikel | 26-Dec-2023 |
| 5 | | Unglert, Nico ; Carrete, Jesús ; Pártay, Livia B. ; Madsen, Georg K.H. | Neural-network force field backed nested sampling: Study of the silicon 𝑝-𝑇 phase diagram | Article Artikel | 20-Dec-2023 |
| 6 | | Wittwer, Benjamin ; Leitner, Daniel ; Neururer, Florian Rochus ; Schoch, Roland ; Seidl, Michael ; Pecak, Jan ; Podewitz, Maren ; Hohloch, Stephan | Scrutinizing the Redox Chemistry of Group 10 Complexes Supported by a Redox-Active bis-Phenolate Mesoionic Carbene | Article Artikel | 13-Dec-2023 |
| 7 | | Usuga, A. F. ; Praveen, C. S. ; Comas-Vives, A. | Local descriptors-based machine learning model refined by cluster analysis for accurately predicting adsorption energies on bimetallic alloys | Article Artikel | 4-Dec-2023 |
| 8 | | Díaz López, Estefanía ; Comas-Vives, Aleix | CO₂ activation dominating the dry reforming of methane catalyzed by Rh(111) based on multiscale modelling | Article Artikel | 15-Nov-2023 |
| 9 | | Käfer, Matthias ; Eder, Wolfgang ; Pecak, Jan ; Stöger, Berthold ; Pignitter, Marc ; Veiros, Luis F ; Kirchner, Karl | Cr(II) and Cr(III) NCN pincer complexes: synthesis, structure, and catalytic reactivity | Article Artikel | 10-Oct-2023 |
| 10 |  | Chen, Jia-Li ; Blaha, Peter ; Kaltsoyannis, Nikolas | DFT + U simulation of the X-ray absorption near-edge structure of bulk UO₂ and PuO₂ | Article Artikel | 14-Sep-2023 |
| 11 |  | Talmazan, Radu Alexandru ; Podewitz, Maren | PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent | Article Artikel | 11-Sep-2023 |
| 12 |  | Heid, Esther ; McGill, Charles J. ; Vermeire, Florence ; Green, William H | Characterizing uncertainty in machine learning for chemistry | Article Artikel | 10-Jul-2023 |
| 13 |  | Wolf, Maximilian ; Madsen, Georg K. H. ; Dimopoulos, Theodoros | Accelerated screening of Cu–Ga–Fe oxide semiconductors by combinatorial spray deposition and high-throughput analysis | Article Artikel | 21-Jun-2023 |
| 14 |  | Bichelmaier, Sebastian ; Carrete, Jesús ; Madsen, Georg K. H. | Evaluating the efficiency of power‐series expansions as model potentials for finite‐temperature atomistic calculations | Article Artikel | 5-Jun-2023 |
| 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 | | Bichelmaier, Sebastian ; Carrete, Jesús ; Wanzenböck, Ralf ; Buchner, Florian ; Madsen, Georg K. H. | Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia | Article Artikel | 17-May-2023 |
| 17 | | Theerathanagorn, Tharinee ; Vidal-López, Anna ; Comas-Vives, Aleix ; Poater, Albert ; D′ Elia, Valerio | Cycloaddition of CO₂ to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media | Article Artikel | 4-May-2023 |
| 18 |  | Menia, Daniel ; Pittracher, Michael ; Kopacka, Holger ; Wurst, Klaus ; Neururer, Florian Rochus ; Leitner, Daniel ; Hohloch, Stephan ; Podewitz, Maren ; Bildstein, Benno | Curious case of cobaltocenium carbaldehyde | Article Artikel | 13-Mar-2023 |
| 19 |  | Jurado, Lole ; Esvan, Jerome ; Luque-Álvarez, Ligia A ; Bobadilla, Luis F ; Odriozola, José A ; Posada-Pérez, Sergio ; Poater, Albert ; Comas-Vives, Aleix ; Axet, M Rosa | Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction | Article Artikel | 7-Mar-2023 |
| 20 | | Himmelbauer, Daniel ; Talmazan, Radu ; Weber, Stefan ; Pecak, Jan ; Thun-Hohenstein, Antonio ; Geissler, Maxine-Sophie ; Pachmann, Lukas ; Pignitter, Marc ; Podewitz, Maren ; Kirchner, Karl | No Transition Metals Required - Oxygen Promoted Synthesis of Imines from Primary Alcohols and Amines under Ambient Conditions | Article Artikel | 3-Mar-2023 |
