Publications 2020
Nonrad: Computing nonradiative capture coefficients from first principles. / Turiansky, Mark E. (Corresponding author); Alkauskas, Audrius; Engel, Manuel; Kresse, Georg; Wickramaratne, Darshana; Shen, Jimmy-Xuan; Dreyer, Cyrus E.; Van de Walle, Chris G.
In: Computer Physics Communications, Vol. 267, 108056, 10.2021.Publication: 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; Jinnouchi, Ryosuke; Kresse, Georg.
In: npj Computational Materials, Vol. 7, No. 1, 156, 30.09.2021.Publication: 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.Publication: Contribution to journal › Article › peer-review
Carbon nanotube-dependent synthesis of armchair graphene nanoribbons. / Zhang, Yifan; Cao, Kecheng; Saito, Takeshi; Kataura, Hiromichi; Kuzmany, Hans; Pichler, Thomas; Kaiser, Ute; Yang, Guowei (Corresponding author); Shi, Lei (Corresponding author).
In: Nano Research, 16.09.2021.Publication: Contribution to journal › Article › peer-review
A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. / Freitag, Leon; Lindenbauer, Leopold; Oppel, Markus; González, Leticia (Corresponding author).
In: ChemPhysChem: a European journal of chemical physics and physical chemistry, 08.09.2021.Publication: 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; Nauroozi, Djawed; González, Leticia (Corresponding author); Rau, Sven (Corresponding author).
In: Inorganic Chemistry, Vol. 60, No. 17, 06.09.2021, p. 13299–13308.Publication: 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.Publication: 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.Publication: 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; Bismarck, Alexander; Mueller, Ulrich.
In: Polymers, Vol. 13, No. 17, 2849, 09.2021.Publication: Contribution to journal › Article › peer-review
Photothermal synthesis of confined carbyne. / Shi, Lei (Corresponding author); Senga, Ryosuke; Suenaga, Kazu; Chimborazo, Johnny; Ayala, Paola; Pichler, Thomas (Corresponding author).
In: Carbon, Vol. 182, 09.2021, p. 348-353.Publication: 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; Gnecco, Enrico; Chimborazo, Johnny; Zhairabany, Hassan; Zabels, Roberts.
In: Vacuum, Vol. 191, 110351, 09.2021.Publication: Contribution to journal › Article › peer-review
Toughening by revitrification of Li2SiO3 crystals in Obsidian® dental glass-ceramic. / Lubauer, Julia (Corresponding author); Hurle, Katrin; Cicconi, Maria Rita; Petschelt, Anselm; Peterlik, Herwig; Lohbauer, Ulrich; Belli, Renan.
In: Journal of the Mechanical Behavior of Biomedical Materials, Vol. 124, 104739, 12.2021.Publication: 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.Publication: 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.; Mustonen, Kimmo; Eder, Dominik; Meyer, Jannik C.; Kotakoski, Jani; Hobbs, Richard G.; Susi, Toma (Corresponding author); Bayer, Bernhard C. (Corresponding author).
In: ACS Nano, Vol. 15, No. 9, 19.08.2021, p. 14373–14383.Publication: Contribution to journal › Article › peer-review
Pressure-Induced Excitations in the Out-of-Plane Optical Response of the Nodal-Line Semimetal ZrSiS. / Ebad-Allah, J.; Rojewski, S.; Vöst, M.; Eickerling, G.; Scherer, W.; Uykur, E.; Sankar, Raman; Varrassi, L.; Franchini, C.; Ahn, K. -H.; Kunes, J.; Kuntscher, C. A. (Corresponding author).
In: Physical Review Letters, Vol. 127, No. 7, 076402, 11.08.2021.Publication: Contribution to journal › Article › peer-review
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach. / Avagliano, Davide; Bonfanti, Matteo; Garavelli, Marco; González, Leticia (Corresponding author).
In: Journal of Chemical Theory and Computation, Vol. 17, No. 8, 10.08.2021, p. 4639-4647.Publication: Contribution to journal › Article › peer-review
Relationships between fracture toughness, Y2O3 fraction and phases content in modern dental Yttria-doped zirconias. / Belli, Renan (Corresponding author); Hurle, Katrin; Schürrlein, Jana; Petschelt, Anselm; Werbach, Katharina; Peterlik, Herwig; Rabe, Torsten; Mieller, Björn; Lohbauer, Ulrich.
In: Journal of the European Ceramic Society, Vol. 41, No. 15, 12.2021, p. 7771-7782.Publication: Contribution to journal › Article › peer-review
Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst. / Cardenas, Gustavo; Trentin, Ivan; Schwiedrzik, Ludwig; Hernandez-Castillo, David; Lowe, Grace A.; Kund, Julian; Kranz, Christine; Klingler, Sarah; Stach, Robert; Mizaikoff, Boris; Marquetand, Philipp; Nogueira, Juan J.; Streb, Carsten (Corresponding author); Gonzalez, Leticia (Corresponding author).
In: Chemical Science, 08.2021.Publication: Contribution to journal › Article › peer-review
Controlling the Formation of Sodium/Black Phosphorus IntercalationCompounds Towards High Sodium Content. / Werbach, Katharina (Corresponding author); Neiss, Christian; Müllner, Alexander; Abellan, Gonzalo; Setman, Daria; Lloret, Vicent; Wild, Stefan; Hauke, Frank; Pichler, Thomas; Hirsch, Andreas; Peterlik, Herwig.
In: Batteries & Supercaps, Vol. 4, No. 8, 08.2021, p. 1304-1309.Publication: Contribution to journal › Article › peer-review
The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst. / Wernbacher, Anna M. (Corresponding author); Gonzalez, Leticia.
In: Physical Chemistry Chemical Physics, 08.2021.Publication: Contribution to journal › Article › peer-review