Publications 2021
Flexibility Enhances Reactivity: Redox Isomerism and Jahn-Teller Effects in a Bioinspired Mn4O4 Cubane Water Oxidation Catalyst. / Schwiedrzik, Ludwig (Corresponding author); Brieskorn, Vera; Gonzalez, Leticia.
In: ACS Catalysis, Vol. 11, No. 21, 05.11.2021, p. 13320-13329.Publications: Contribution to journal › Article › peer-review
High-Velocity Stretching of Renewable Polymer Blends. / Eichelter, Johanna; Wilhelm, Harald; Mautner, Andreas et al.
In: Journal of Polymers and the Environment, Vol. 29, No. 11, 11.2021, p. 3509-3524.Publications: Contribution to journal › Article › peer-review
Oxygen-Doped PAH Electrochromes: Difurano, Dipyrano, and Furano-Pyrano Containing Naphthalene-Cored Molecules. / Fletcher-Charles, Jack; Ferreira, Ruben R.; Abraham, Michael et al.
In: European Journal of Organic Chemistry, Vol. 2022, No. 2, e202101166, 11.2021.Publications: Contribution to journal › Article › peer-review
Surface Hopping Dynamics on Vibronic Coupling Models. / Zobel, J. Patrick (Corresponding author); Heindl, Moritz; Plasser, Felix et al.
In: Accounts of Chemical Research, Vol. 54, No. 20, 19.10.2021, p. 3760-3771.Publications: Contribution to journal › Article › peer-review
Topological and threading effects in polydisperse ring polymer solutions. / Chubak, Iurii; Likos, Christos N. (Corresponding author); Smrek, Jan.
In: Molecular Physics, Vol. 119, No. 19-20, e1883140, 18.10.2021.Publications: Contribution to journal › Article › peer-review
Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron. / Hahn, Thomas (Corresponding author); Nagaosa, Naoto; Franchini, Cesare et al.
In: Physical Review B, Vol. 104, No. 16, L161111, 15.10.2021.Publications: Contribution to journal › Article › peer-review
Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst. / Mai, Sebastian (Corresponding author); Holzer, Marcus; Andreeva, Anastasia et al.
In: Chemistry: A European Journal, Vol. 27, No. 68, 13.10.2021, p. 17066-17077.Publications: Contribution to journal › Article › peer-review
Emulsion-Templated Macroporous Polymer Micromixers. / Barkan-Öztürk, Hande; Menner, Angelika; Bismarck, Alexander (Corresponding author).
In: Industrial & Engineering Chemistry Research, Vol. 60, No. 39, 06.10.2021, p. 14013-14025.Publications: Contribution to journal › Article › peer-review
Nonrad: Computing nonradiative capture coefficients from first principles. / Turiansky, Mark E. (Corresponding author); Alkauskas, Audrius; Engel, Manuel et al.
In: Computer Physics Communications, Vol. 267, 108056, 10.2021.Publications: Contribution to journal › Article › peer-review
Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials. / Verdi, Carla (Corresponding author); Karsai, Ferenc; Liu, Peitao et al.
In: npj Computational Materials, Vol. 7, No. 1, 156, 30.09.2021.Publications: Contribution to journal › Article › peer-review
The microscopic mechanism of bulk melting of ice. / Moritz, Clemens; Geissler, Phillip L.; Dellago, Christoph (Corresponding author).
In: Journal of Chemical Physics, Vol. 155, No. 12, 124501, 28.09.2021.Publications: Contribution to journal › Article › peer-review
A Ruthenium(II) Water Oxidation Catalyst Containing a pH-Responsive Ligand Framework. / Huber, Fabian L.; Wernbacher, Anna M.; Perleth, Daniel et al.
In: Inorganic Chemistry, Vol. 60, No. 17, 06.09.2021, p. 13299–13308.Publications: Contribution to journal › Article › peer-review
Improved description of atomic environments using low-cost polynomial functions with compact support. / Bircher, Martin P. (Corresponding author); Singraber, Andreas; Dellago, Christoph.
In: Machine Learning: Science and Technology, Vol. 2, No. 3, 035026, 09.2021.Publications: Contribution to journal › Article › peer-review
In-situ small angle X-ray scattering (SAXS) – A versatile tool for clarifying the evolution of microporosity in polymer-derived ceramics. / Konegger, Thomas (Corresponding author); Drechsel, Christina; Peterlik, Herwig.
In: Microporous and Mesoporous Materials, Vol. 324, 111268, 09.2021.Publications: Contribution to journal › Article › peer-review
Interfacial Adhesion and Mechanical Properties of Wood-Polymer Hybrid Composites Prepared by Injection Molding. / Stadlmann, Alexander (Corresponding author); Mautner, Andreas; Pramreiter, Maximilian et al.
In: Polymers, Vol. 13, No. 17, 2849, 09.2021.Publications: Contribution to journal › Article › peer-review
Photothermal synthesis of confined carbyne. / Shi, Lei (Corresponding author); Senga, Ryosuke; Suenaga, Kazu et al.
In: Carbon, Vol. 182, 09.2021, p. 348-353.Publications: Contribution to journal › Article › peer-review
The influence of Cr and Ni doping on the microstructure of oxygen containing diamond-like carbon films. / Dovydaitis, Vilius (Corresponding author); Marcinauskas, Liutauras; Ayala, Paola et al.
In: Vacuum, Vol. 191, 110351, 09.2021.Publications: Contribution to journal › Article › peer-review
Ultrafast photochemistry of a molybdenum carbonyl-nitrosyl complex with a triazacyclononane coligand. / Gessner, Niklas; Bäck, Anna Karina; Knorr, Johannes et al.
In: Physical Chemistry Chemical Physics, Vol. 23, No. 42, 09.2021, p. 24187-24199.Publications: Contribution to journal › Article › peer-review
The Quest to Simulate Excited-State Dynamics of Transition Metal Complexes. / Zobel, J. Patrick (Corresponding author); Gonzalez, Leticia (Corresponding author).
In: JACS Au, Vol. 1, No. 8, 23.08.2021, p. 1116-1140.Publications: Contribution to journal › Article › peer-review
Single Indium Atoms and Few-Atom Indium Clusters Anchored onto Graphene via Silicon Heteroatoms. / Elibol, Kenan; Mangler, Clemens; O'Regan, David D. et al.
In: ACS Nano, Vol. 15, No. 9, 19.08.2021, p. 14373–14383.Publications: Contribution to journal › Article › peer-review