Publications 2019

Showing entries 61 - 80 out of 138
On-the-fly machine learning force field generation: Application to melting points. / Jinnouchi, Ryosuke; Karsai, Ferenc; Kresse, Georg.
In: Physical Review B, Vol. 100, No. 1, 014105, 17.07.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-nitronaphthalene. / Zobel, J. Patrick (Corresponding author); Nogueira, Juan J.; Gonzalez, Leticia (Corresponding author).
In: Physical Chemistry Chemical Physics, Vol. 21, No. 26, 14.07.2019, p. 13906-13915.

Publications: Contribution to journal › Article › Peer Reviewed

Solvent reorganization triggers photo-induced solvated electron generation in phenol. / Sandler, Isolde; Nogueira Perez, Juan Jose (Corresponding author); Gonzalez, Leticia (Corresponding author).
In: Physical Chemistry Chemical Physics, Vol. 21, No. 26, 14.07.2019, p. 14261-14269.

Publications: Contribution to journal › Article › Peer Reviewed

Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2. / Ma, J. Z.; Nie, S. M.; Yi, C. J. et al.
In: Science Advances, Vol. 5, No. 7, 4718, 12.07.2019.

Publications: Contribution to journal › Article › Peer Reviewed

General Methodology to Identify the Minimum Alphabet Size for Heteropolymer Design. / Cardelli, Chiara; Nerattini, Francesca; Tubiana, Luca et al.
In: Advanced Theory and Simulations, Vol. 2, No. 7, 1900031, 07.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Natural fibre-nanocellulose composite filters for the removal of heavy metal ions from water. / Mautner, Andreas (Corresponding author); Kwaw, Yosi; Weiland, Kathrin et al.
In: Industrial Crops and Products, Vol. 133, 07.2019, p. 325-332.

Publications: Contribution to journal › Article › Peer Reviewed

Self-Organization and Flow of Low-Functionality Telechelic Star Polymers with Varying Attraction. / Moghimi, Esmaeel (Corresponding author); Chubak, Iurii (Corresponding author); Statt, Antonia (Corresponding author) et al.
In: ACS Macro Letters, Vol. 8, No. 7, 07.2019, p. 766-772.

Publications: Contribution to journal › Article › Peer Reviewed

The influence of crystallization conditions on the macromolecular structure and strength of γ-polypropylene. / von Baeckmann, C.; Wilhelm, H. (Corresponding author); Spieckermann, F. et al.
In: Thermochimica Acta, Vol. 677, 07.2019, p. 131-138.

Publications: Contribution to journal › Article › Peer Reviewed

Controlled self-aggregation of polymer-based nanoparticles employing shear flow and magnetic fields. / Toneian, David (Corresponding author); Likos, Christos N.; Kahl, Gerhard.
In: Journal of Physics: Condensed Matter, Vol. 21, No. 24, 24LT02, 19.06.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3. / Dobrovits, Sabine; Kim, Bongjae; Reticcioli, Michele et al.
In: Journal of Physics: Condensed Matter, Vol. 31, No. 24, 244002, 19.06.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Exchange coupling in a frustrated trimetric molecular magnet reversed by a 1D nano-confinement. / Domanov, Oleg; Weschke, Eugen; Saito, Takeshi et al.
In: Nanoscale, Vol. 11, No. 22, 14.06.2019, p. 10615-10621.

Publications: Contribution to journal › Article › Peer Reviewed

Hydrodynamics and Filtering of Knotted Ring Polymers in Nanochannels. / Weiss, Lisa B. (Corresponding author); Marenda, Mattia; Micheletti, Cristian et al.
In: Macromolecules, Vol. 52, No. 11, 11.06.2019, p. 4111-4119.

Publications: Contribution to journal › Article › Peer Reviewed

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference. / Jinnouchi, Ryosuke; Lahnsteiner, Jonathan; Karsai, Ferenc et al.
In: Physical Review Letters, Vol. 122, No. 22, 225701, 07.06.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Curious Case of 2-Selenouracil: Efficient Population of Triplet States and Yet Photostable. / Mai, Sebastian (Corresponding author); Wolf, Anna-Patricia; Gonzalez, Leticia (Corresponding author).
In: Journal of Chemical Theory and Computation, Vol. 15, No. 6, 06.2019, p. 3730-3742.

Publications: Contribution to journal › Article › Peer Reviewed

Quantifying transmission electron microscopy irradiation effects using two-dimensional materials. / Susi, Toma (Corresponding author); Meyer, Jannik C.; Kotakoski, Jani.
In: Nature Reviews Physics, Vol. 1, No. 6, 06.2019, p. 397-405.

Publications: Contribution to journal › Review › Peer Reviewed

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde. / Mai, Sebastian; Atkins, Andrew J.; Plasser, Felix et al.
In: Journal of Chemical Theory and Computation, Vol. 15, No. 6, 06.2019, p. 3470-3480.

Publications: Contribution to journal › Article › Peer Reviewed

A redox-neutral synthesis of ketones by coupling of alkenes and amides. / Li, Jing; Oost, Rik; Maryasin, Boris et al.
In: Nature Communications, Vol. 10, No. 1, 2327, 24.05.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Silicon Substitution in Nanotubes and Graphene via Intermittent Vacancies. / Inani, Heena; Mustonen, Kimmo (Corresponding author); Markevich, Alexander et al.
In: Journal of Physical Chemistry C, Vol. 123, No. 20, 23.05.2019, p. 13136-13140.

Publications: Contribution to journal › Article › Peer Reviewed

Engineering single-atom dynamics with electron irradiation. / Su, Cong (Corresponding author); Tripathi, Mukesh; Yan, Qing Bo et al.
In: Science Advances, Vol. 5, No. 5, 2252, 17.05.2019.

Publications: Contribution to journal › Article › Peer Reviewed

Functional materials: making the world go round. / Waechtler, Maria (Corresponding author); Gonzalez, Leticia; Dietzek, Benjamin et al.
In: Physical Chemistry Chemical Physics, Vol. 21, No. 18, 14.05.2019, p. 8988-8991.

Publications: Contribution to journal › Editorial › Peer Reviewed

Showing entries 61 - 80 out of 138