Forschungsbereich Theoretische Chemie

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E165-03 - Forschungsbereich Theoretische Chemie
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PreviewAuthors / EditorsTitleTypeIssue Date
1Podewitz, Maren Modelling Solution ChemistryPresentation Vortrag6-Nov-2023
2Podewitz, Maren An Automated Approach to Quantum Chemical MicrosolvationPresentation Vortrag4-Jul-2023
3Siebenhofer, Matthäus ; Riedl, Christoph ; Nenning, Andreas ; Wilson, G. E. ; Kilner, J. A. ; Kubicek, Markus ; Blaha, Peter ; Fleig, Jürgen Electronic and ionic effects of acidic adsorbates on SOFC cathode surfacesPresentation Vortrag31-May-2023
4Siebenhofer, Matthäus ; Nenning, Andreas ; Wilson, George E. ; Kilner, John A. ; Rameshan, Christoph ; Kubicek, Markus ; Fleig, Jürgen ; Blaha, Peter Electronic and ionic effects of sulphur and other acidic adsorbates on the surface of an SOFC cathode materialArticle Artikel 7-Apr-2023
5Pourkaveh-2023-European Journal of Organic Chemistry-vor.pdf.jpgPourkaveh, Raheleh ; Podewitz, Maren ; Schnürch, Michael A Fujiwara-Moritani-type alkenylation using a traceless directing group strategy: a rare example of C-C bond formation towards the C2-carbon of terminal alkenesArticle Artikel 17-Feb-2023
6Talmazan, Radu Alexandru ; Castillo, Ivan ; Hofer, Thomas ; Podewitz, Maren Evolving towards chemically accurate supramolecular catalyst modelling: A QM/MM/MD study on C-N couplingPresentation Vortrag8-Feb-2023
7Podewitz, Maren Building Better Models to Improve the Accuracy of Computational Catalysis beyond Electronic Structure TheoryPresentation Vortrag6-Feb-2023
8Zahrt, Andrew F ; Mo, Yiming ; Nandiwale, Kakasaheb Y ; Shprints, Ron ; Heid, Esther ; Jensen, Klavs F Machine-Learning-Guided Discovery of Electrochemical ReactionsArticle Artikel 14-Dec-2022
9Comas-Vives, Aleix Dynamic Modelling of Active Sites in Heterogeneous CatalysisPresentation Vortrag9-Dec-2022
10Mueller-2022-Chemical Science-vor.pdf.jpgMüller, Andreas ; Comas-Vives, Aleix ; Copéret, Christophe Ga and Zn increase the oxygen affinity of Cu-based catalysts for the COx hydrogenation according to ab initio atomistic thermodynamicsArticle Artikel 7-Dec-2022
11Podewitz, Maren Towards Predictive and Operando Computational Catalysis – Recent Advancements for Transition-Metal ChemistryPresentation Vortrag6-Dec-2022
12Raya-Moreno, Martí ; Cartoixà, Xavier ; Carrete, Jesús BTE-Barna: An extension of almaBTE for thermal simulation of devices based on 2D materialsArticle Artikel Dec-2022
13Madsen, Georg Kent Hellerup Exploring the Potential Energy Surface to Describe Phonon-Defect ScatteringPresentation Vortrag29-Nov-2022
14Wanzenböck, Ralf Machine Learning backed Evolutionary Search: Atomic Structure in Surface ReconstructionsPresentation Vortrag29-Nov-2022
15Podewitz, Maren Building Better Models To Improve the Accuracy of Computational Catalysis beyond Electronic Structure TheoryPresentation Vortrag23-Nov-2022
16Dongre, Bonny ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. Thermal conductivity of group-III phosphides: The special case of GaPArticle Artikel 15-Nov-2022
17Talmazan, Radu A. ; Refugio Monroy, J. ; del Rio Portilla, Federico ; Castillo, Ivan ; Podewitz, Maren Encapsulation Enhances the Catalytic Activity of C‐N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular CatalystArticle Artikel 21-Oct-2022
18Alfke-2022-Physical Chemistry Chemical Physics-vor.pdf.jpgAlfke, Jan L. ; Mueller Andreas ; Clark, Adam H. ; Cervellino, Antonio ; Plodinec, Milivoj ; Comas-Vives, Aleix ; Copéret, Christophe ; Safonova, Olga V. BCC-Cu nanoparticles: from a transient to a stable allotrope by tuning size and reaction conditionsArticle Artikel 21-Oct-2022
19Podewitz, Maren Building better models for computational catalysis: improving accuracy beyond electronic structure theoryPresentation Vortrag19-Oct-2022
20Eder, Tobias ; Buß, Florenz ; Wilm, Lukas F. B. ; Seidl, Michael ; Podewitz, Maren ; Dielmann, Fabian Oxidative Fluorination of Selenium and Tellurium Compounds using a Thermally Stable Phosphonium SF₅ - Salt Accessible from SF₆Article Artikel 17-Oct-2022