Forschungsgruppe Theoretische Materialchemie

View Statistics Email Alert RSS Feed

Details

Organization Name (de) Name der Organisation (de)
E165-03-1 - Forschungsgruppe Theoretische Materialchemie
 
Code Kennzahl
E165-03-1
 
Type of Organization Organisationstyp
Research Group
 
Parent OrgUnit Übergeordnete Organisation
Active Aktiv
 

OrgUnit's Publications


Results 1-20 of 70 (Search time: 0.002 seconds).

PreviewAuthors / EditorsTitleTypeIssue Date
1Zahrt, 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
2Comas-Vives, Aleix Dynamic Modelling of Active Sites in Heterogeneous CatalysisPresentation Vortrag9-Dec-2022
3Podewitz, Maren Towards Predictive and Operando Computational Catalysis – Recent Advancements for Transition-Metal ChemistryPresentation Vortrag6-Dec-2022
4Raya-Moreno, Martí ; Cartoixà, Xavier ; Carrete, Jesús BTE-Barna: An extension of almaBTE for thermal simulation of devices based on 2D materialsArticle Artikel Dec-2022
5Madsen, Georg Kent Hellerup Exploring the Potential Energy Surface to Describe Phonon-Defect ScatteringPresentation Vortrag29-Nov-2022
6Wanzenböck, Ralf Machine Learning backed Evolutionary Search: Atomic Structure in Surface ReconstructionsPresentation Vortrag29-Nov-2022
7Podewitz, Maren Building Better Models To Improve the Accuracy of Computational Catalysis beyond Electronic Structure TheoryPresentation Vortrag23-Nov-2022
8Dongre, Bonny ; Carrete, Jesús ; Mingo, Natalio ; Madsen, Georg K. H. Thermal conductivity of group-III phosphides: The special case of GaPArticle Artikel 15-Nov-2022
9Alfke-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
10Podewitz, Maren Building better models for computational catalysis: improving accuracy beyond electronic structure theoryPresentation Vortrag19-Oct-2022
11Eder, 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
12Doumont, Jan ; Tran, Fabien ; Blaha, Peter Erratum: Implementation of self-consistent MGGA functionals in augmented plane wave based methods (Phys. Rev. B (2022) 105 (195138) DOI: 10.1103/PhysRevB.105.195138)Article Artikel15-Oct-2022
13Wanzenböck, Ralf ; Arrigoni, Marco ; Bichelmaier, Sebastian ; Buchner, Florian ; Carrete, Jesús ; Madsen, Georg K H Neural-network-backed evolutionary search for SrTiO₃(110) surface reconstructionsArticle Artikel 1-Oct-2022
14Bichelmaier, Sebastian ; Carrete, Jesús ; Nelhiebel, Michael ; Madsen, Georg K. H. Accurate First-Principles Treatment of the High-Temperature Cubic Phase of HafniaArticle Artikel Oct-2022
15Podewitz, Maren Building Better Models to Uncover The Reaction Dynamics of A Supramolecular Cu-calix[8]arene Catalyst with QM/MM MDPresentation Vortrag20-Sep-2022
16Heid, Esther Carina Advancing the computer-aided prediction of chemical reactions via cheminformaticsPresentation Vortrag17-Sep-2022
17Madsen, Georg Kent Hellerup Transferability of neural-network force fields for evolutionary structure searchesPresentation Vortrag15-Sep-2022
18Mähr, Martin ; Talmazan, Radu Alexandru ; Podewitz, Maren Dissociation Reactions and Their Transition States: A Descriptor Based Approach to Estimate the Dissociation BarrierPresentation Vortrag15-Sep-2022
19Podewitz, Maren Predicting Reactivity and Selectivity in Complex Systems - Improving Accuracy Beyond Electronic Structure TheoryPresentation Vortrag10-Sep-2022
20Comas-Vives, Aleix Si-Si Hydrogenolysis and C-C Coupling Rationalized by TheoryPresentation Vortrag8-Sep-2022