Forschungsgruppe Theoretische Materialchemie

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E165-03-1 - Forschungsgruppe Theoretische Materialchemie
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Results 1-20 of 124 (Search time: 0.002 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Wanzenboeck-2024-Computer Physics Communications-vor.pdf.jpgWanzenböck, Ralf ; Buchner, Florian ; Kovács, Péter ; Madsen, Georg Kent Hellerup ; Carrete, Jesús Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searchesArticle Artikel Apr-2024
2Kovács, Péter ; Blaha, Peter ; Madsen, Georg K H Origin of the success of mGGAs for bandgapsArticle Artikel 29-Dec-2023
3Heid-2023-Chemical Science-vor.pdf.jpgHeid, Esther ; Probst, Daniel ; Green, William H ; Madsen, Georg Kent Hellerup EnzymeMap: curation, validation and data-driven prediction of enzymatic reactionsArticle Artikel 28-Dec-2023
4Heid, 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 PredictionArticle Artikel 26-Dec-2023
5Unglert, Nico ; Carrete, Jesús ; Pártay, Livia B. ; Madsen, Georg K.H. Neural-network force field backed nested sampling: Study of the silicon 𝑝-𝑇 phase diagramArticle Artikel 20-Dec-2023
6Wittwer, 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 CarbeneArticle Artikel 13-Dec-2023
7Usuga, 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 alloysArticle Artikel 4-Dec-2023
8Díaz López, Estefanía ; Comas-Vives, Aleix CO₂ activation dominating the dry reforming of methane catalyzed by Rh(111) based on multiscale modellingArticle Artikel 15-Nov-2023
9Podewitz, Maren Modelling Solution ChemistryPresentation Vortrag6-Nov-2023
10Käfer, 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 reactivityArticle Artikel 10-Oct-2023
11Heid, Esther Carina ; McGill, Charles ; Vermeire, Florence ; Green, William H ; Madsen, Georg Kent Hellerup Errors and Uncertainty in Machine Learning ModelsPresentation Vortrag25-Sep-2023
12Chen-2023-The Journal of Physical Chemistry C-vor.pdf.jpgChen, Jia-Li ; Blaha, Peter ; Kaltsoyannis, Nikolas DFT + U simulation of the X-ray absorption near-edge structure of bulk UO₂ and PuO₂Article Artikel 14-Sep-2023
13Talmazan, Radu Alexandru ; Podewitz, Maren Tackling Dynamics and Solvation in CatalysisInproceedings Konferenzbeitrag12-Sep-2023
14Talmazan-2023-Journal of Chemical Information and Modeling-vor.pdf.jpgTalmazan, Radu Alexandru ; Podewitz, Maren PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit SolventArticle Artikel 11-Sep-2023
15Heid, Esther Carina Deep learning of reaction properties via graph-convolutional neural netsPresentation Vortrag6-Sep-2023
16Talmazan, Radu Alexandru ; Podewitz, Maren Tackling Dynamics and Solvation in Transition-Metal CatalysisInproceedings Konferenzbeitrag4-Sep-2023
17Mähr, Martin ; Talmazan, Radu Alexandru ; Podewitz, Maren Localizing Transition-States of Diffusion Controlled Reactions – Application to Inorganic ComplexesInproceedings KonferenzbeitragSep-2023
18Steinöcker, Mariella ; Talmazan, Radu Alexandru ; Podewitz, Maren Transition-Metal Conformers in Implicit and Explicit SolventPresentation VortragSep-2023
19Wanzenböck, Ralf ; Buchner, Florian ; Carrete Montana, Jesús ; Madsen, Georg Kent Hellerup Accelerated Search for Surface ReconstructionsPresentation VortragSep-2023
20Podewitz, Maren ; Talmazan, Radu Alexandru ; Castillo, Ivan Catalysis in Confinement: Reaction Mechanism of C-X Coupling with a Cu-calix[8]arene CatalystInproceedings Konferenzbeitrag31-Aug-2023