Publications 2019
Direct imaging of light-element impurities in graphene reveals triple-coordinated oxygen. / Hofer, Christoph (Corresponding author); Skákalová, Viera; Görlich, Tobias et al.
In: Nature Communications, Vol. 10, No. 1, 4570, 08.10.2019.Publications: Contribution to journal › Article › peer-review
Cubic and tetragonal perovskites from the random phase approximation. / Jia, Fanhao; Kresse, Georg; Franchini, Cesare et al.
In: Physical Review Materials, Vol. 3, No. 10, 103801, 02.10.2019.Publications: Contribution to journal › Article › peer-review
Crystalline meso-/macroporous magnesium oxide prepared by a nanocasting route. / Feinle, Andrea (Corresponding author); Rapp, Manfred; Lehner, Johanna et al.
In: Journal of Supercritical Fluids, Vol. 152, 104549, 01.10.2019.Publications: Contribution to journal › Article › peer-review
Modeling the magnetostriction effect in elastomers with magnetically soft and hard particles. / Sánchez, Pedro A. (Corresponding author); Stolbov, Oleg V.; Kantorovich, Sofia S. et al.
In: Soft Matter, Vol. 15, No. 36, 28.09.2019, p. 7145-7158.Publications: Contribution to journal › Article › peer-review
From Surface Hopping to Quantum Dynamics and Back. Finding Essential Electronic and Nuclear Degrees of Freedom and Optimal Surface Hopping Parameters. / Gomez, Sandra; Heindl, Moritz; Szabadi, Andras et al.
In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 123, No. 38, 26.09.2019, p. 8321-8332.Publications: Contribution to journal › Article › peer-review
Consequences of Lattice Mismatch for Phase Equilibrium in Heterostructured Solids. / Frechette, Layne B.; Dellago, Christoph; Geissler, Phillip L. (Corresponding author).
In: Physical Review Letters, Vol. 123, No. 13, 135701, 24.09.2019.Publications: Contribution to journal › Article › peer-review
Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst. / Jakub, Zdenek; Hulva, Jan; Meier, Matthias et al.
In: Angewandte Chemie (International Edition), Vol. 58, No. 39, 23.09.2019, p. 13961-13968.Publications: Contribution to journal › Article › peer-review
Real Sociedad Española de Química Awards 2019. / Pericas, Miquel (Corresponding author); Gutian, Enrique; Angeles Monge, M. et al.
In: Angewandte Chemie (International Edition), Vol. 58, No. 39, 23.09.2019, p. 13625-13627.Publications: Contribution to journal › Short communication › peer-review
Machine learning enables long time scale molecular photodynamics simulations. / Westermayr, Julia; Gastegger, Michael; Menger, Maximilian F. S. J. et al.
In: Chemical Science, Vol. 10, No. 35, 21.09.2019, p. 8100-8107.Publications: Contribution to journal › Article › peer-review
Intriguing electronic and optical properties of M2CX2 (M = Mo, W; X = O, F) MXenes and their van der Waals heterostructures. / Khan, S. A.; Rehman, Gul; Ahmad, Iftikhar et al.
In: Chemical Physics Letters, Vol. 731, 136614, 16.09.2019.Publications: Contribution to journal › Article › peer-review
Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations. / Michl, Jakob; Sega, Marcello (Corresponding author); Dellago, Christoph.
In: Journal of Chemical Physics, Vol. 151, No. 10, 104502, 14.09.2019.Publications: Contribution to journal › Article › peer-review
Reaction mechanism of nucleoside 2 '-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate. / del Arco, Jon; Perona, Almudena; Gonzalez, Leticia et al.
In: Organic & Biomolecular Chemistry, Vol. 17, No. 34, 14.09.2019, p. 7891-7899.Publications: Contribution to journal › Article › peer-review
Position and momentum mapping of vibrations in graphene nanostructures. / Senga, Ryosuke; Suenaga, Kazu (Corresponding author); Barone, Paolo et al.
In: Nature, Vol. 573, No. 7773, 12.09.2019, p. 247–250.Publications: Contribution to journal › Article › peer-review
Influence of temperature on the displacement threshold energy in graphene. / Chirita Mihaila, Alexandru Ionut (Corresponding author); Susi, Toma; Kotakoski, Jani (Corresponding author).
In: Scientific Reports, Vol. 9, No. 1, 12981, 10.09.2019.Publications: Contribution to journal › Article › peer-review
Enhanced Tunneling in a Hybrid of Single-Walled Carbon Nanotubes and Graphene. / Liao, Yongping; Mustonen, Kimmo (Corresponding author); Tulić, Semir et al.
In: ACS Nano, Vol. 13, No. 10, 09.09.2019, p. 11522-11529.Publications: Contribution to journal › Article › peer-review
Towards controllable inner chirality in double-walled carbon nanotubes. / Chimborazo, Johnny; Saito, Takeshi; Pichler, Thomas et al.
In: Applied Physics Letters, Vol. 115, No. 10, 103102, 02.09.2019.Publications: Contribution to journal › Article › peer-review
Studying synthesis confinement effects on the internal structure of nanogels in computer simulations. / Minina, Elena S.; Sanchez, Pedro A. (Corresponding author); Likos, Christos N. et al.
In: Journal of Molecular Liquids, Vol. 289, 111066, 01.09.2019.Publications: Contribution to journal › Article › peer-review
Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands. / Klimin, S. N. (Corresponding author); Tempere, J.; Devreese, J. T. et al.
In: Journal of Superconductivity and Novel Magnetism, Vol. 32, No. 9, 01.09.2019, p. 2739-2744.Publications: Contribution to journal › Article › peer-review
Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale. / Zobel, J. Patrick (Corresponding author); Gonzalez, Leticia (Corresponding author).
In: ChemPhotoChem, Vol. 3, No. 9, 09.2019, p. 833-845.Publications: Contribution to journal › Article › peer-review
On the link between experimentally-measured turbulence quantities and polymer-induced drag reduction in pipe flows. / Voulgaropoulos, Victor (Corresponding author); Zadrazil, Ivan; Le Brun, Niccolo et al.
In: AIChE Journal, Vol. 65, No. 9, e16662, 09.2019.Publications: Contribution to journal › Article › peer-review