Publications

Showing entries 301 - 320 out of 1270

2021

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

Hydrogen-Bond Network Determines the Early Photoisomerization Processes of Cph1 and AnPixJ Phytochromes. / Liu, Xiang-Yang; Zhang, Teng-Shuo; Fang, Qiu et al.
In: Angewandte Chemie (International Edition), Vol. 60, No. 34, 16.08.2021, p. 18688-18693.

Publications: Contribution to journal › Article › Peer Reviewed

Pressure-Induced Excitations in the Out-of-Plane Optical Response of the Nodal-Line Semimetal ZrSiS. / Ebad-Allah, J.; Rojewski, S.; Vöst, M. et al.
In: Physical Review Letters, Vol. 127, No. 7, 076402, 11.08.2021.

Publications: Contribution to journal › Article › Peer Reviewed

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. / Avagliano, Davide; Bonfanti, Matteo; Garavelli, Marco et al.
In: Journal of Chemical Theory and Computation, Vol. 17, No. 8, 10.08.2021, p. 4639-4647.

Publications: Contribution to journal › Article › Peer Reviewed

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst. / Cardenas, Gustavo; Trentin, Ivan; Schwiedrzik, Ludwig et al.
In: Chemical Science, Vol. 12, No. 39, 08.2021, p. 12918-12927.

Publications: Contribution to journal › Article › Peer Reviewed

Controlling the Formation of Sodium/Black Phosphorus IntercalationCompounds Towards High Sodium Content. / Werbach, Katharina (Corresponding author); Neiss, Christian; Müllner, Alexander et al.
In: Batteries & Supercaps, Vol. 4, No. 8, 08.2021, p. 1304-1309.

Publications: Contribution to journal › Article › Peer Reviewed

Showing entries 301 - 320 out of 1270