Publications 2019


Showing entries 61 - 80 out of 141

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.

Publication: Contribution to journalArticlepeer-review


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.

Publication: Contribution to journalArticlepeer-review


Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2. / Ma, J. Z.; Nie, S. M.; Yi, C. J.; Jandke, J.; Shang, T.; Yao, M. Y.; Naamneh, M.; Yan, L. Q.; Sun, Y.; Chikina, A.; Strocov, V. N.; Medarde, M.; Song, M.; Xiong, Y. M.; Xu, G.; Wulfhekel, W.; Mesot, J.; Reticcioli, M.; Franchini, C.; Mudry, C.; Müller, M.; Shi, Y. G. (Corresponding author); Qian, T. (Corresponding author); Ding, H.; Shi, M. (Corresponding author).

In: Science Advances, Vol. 5, No. 7, 4718, 12.07.2019.

Publication: Contribution to journalArticlepeer-review


Challenges on specific surface area analysis of cellulosic materials. / Kondor, Anett (Corresponding author); Mautner, Andreas; Lee, Koon-Yang; Bismarck, Alexander; Williams, Daryl.

2019. Poster session presented at ICNF 2019 - 4th International Conference on Natural Fibers, Porto, Portugal.

Publication: Contribution to conferencePosterpeer-review


General Methodology to Identify the Minimum Alphabet Size for Heteropolymer Design. / Cardelli, Chiara; Nerattini, Francesca; Tubiana, Luca; Bianco, Valentino; Dellago, Christoph; Sciortino, Francesco; Coluzza, Ivan (Corresponding author).

In: Advanced Theory and Simulations, Vol. 2, No. 7, 1900031, 07.2019.

Publication: Contribution to journalArticlepeer-review


Natural fibre-nanocellulose composite filters for the removal of heavy metal ions from water. / Mautner, Andreas (Corresponding author); Kwaw, Yosi; Weiland, Kathrin; Mvubu, Mlando; Botha, Anton; John, Maya Jacob; Mtibe, Asanda; Siqueira, Gilberto; Bismarck, Alexander.

In: Industrial Crops and Products, Vol. 133, 07.2019, p. 325-332.

Publication: Contribution to journalArticlepeer-review


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); Howard, Michael P.; Founta, Dimitra; Polymeropoulos, George; Ntetsikas, Konstantinos; Hadjichristidis, Nikos (Corresponding author); Panagiotopoulos, Athanassios Z.; Likos, Christos N.; Vlassopoulos, Dimitris.

In: ACS Macro Letters, Vol. 8, No. 7, 07.2019, p. 766-772.

Publication: Contribution to journalArticlepeer-review


The influence of crystallization conditions on the macromolecular structure and strength of gamma-polypropylene. / von Baeckmann, C.; Wilhelm, H. (Corresponding author); Spieckermann, F.; Strobel, S.; Polt, G.; Sowinski, P.; Piorkowska, E.; Bismarck, A.; Zehetbauer, M.

In: Thermochimica Acta, Vol. 677, 07.2019, p. 131-138.

Publication: Contribution to journalArticlepeer-review


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. 31, No. 24, 24LT02, 19.06.2019.

Publication: Contribution to journalArticlepeer-review


Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3. / Dobrovits, Sabine; Kim, Bongjae; Reticcioli, Michele; Toschi, Alessandro; Khmelevskyi, Sergii; Franchini, Cesare (Corresponding author).

In: Journal of Physics: Condensed Matter, Vol. 31, No. 24, 244002, 19.06.2019.

Publication: Contribution to journalArticlepeer-review


Exchange coupling in a frustrated trimetric molecular magnet reversed by a 1D nano-confinement. / Domanov, Oleg; Weschke, Eugen; Saito, Takeshi; Peterlik, Herwig; Pichler, Thomas; Eisterer, Michael; Shiozawa, Hidetsugu (Corresponding author).

In: Nanoscale, Vol. 11, No. 22, 14.06.2019, p. 10615-10621.

Publication: Contribution to journalArticlepeer-review


Hydrodynamics and Filtering of Knotted Ring Polymers in Nanochannels. / Weiss, Lisa B. (Corresponding author); Marenda, Mattia; Micheletti, Cristian; Likos, Christos N.

In: Macromolecules, Vol. 52, No. 11, 11.06.2019, p. 4111-4119.

Publication: Contribution to journalArticlepeer-review


Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference. / Jinnouchi, Ryosuke; Lahnsteiner, Jonathan; Karsai, Ferenc; Kresse, Georg; Bokdam, Menno (Corresponding author).

In: Physical Review Letters, Vol. 122, No. 22, 225701, 07.06.2019.

Publication: Contribution to journalArticlepeer-review


The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde. / Mai, Sebastian; Atkins, Andrew J.; Plasser, Felix; Gonzalez, Leticia (Corresponding author).

In: Journal of Chemical Theory and Computation, Vol. 15, No. 6, 06.2019, p. 3470-3480.

Publication: Contribution to journalArticlepeer-review


A redox-neutral synthesis of ketones by coupling of alkenes and amides. / Li, Jing; Oost, Rik; Maryasin, Boris; Gonzalez, Leticia; Maulide, Nuno (Corresponding author).

In: Nature Communications, Vol. 10, 2327, 24.05.2019.

Publication: Contribution to journalArticlepeer-review


Silicon Substitution in Nanotubes and Graphene via Intermittent Vacancies. / Inani, Heena; Mustonen, Kimmo (Corresponding author); Markevich, Alexander; Ding, Er-Xiong; Tripathi, Mukesh; Hussain, Aqeel; Mangler, Clemens; Kauppinen, Esko I.; Susi, Toma; Kotakoski, Jani (Corresponding author).

In: Journal of Physical Chemistry C, Vol. 123, No. 20, 23.05.2019, p. 13136-13140.

Publication: Contribution to journalArticlepeer-review


Engineering single-atom dynamics with electron irradiation. / Su, Cong (Corresponding author); Tripathi, Mukesh; Yan, Qing Bo; Wang, Zegao; Zhang, Zihan; Hofer, Christoph; Wang, Haozhe; Basile, Leonardo; Su, Gang; Dong, Mingdong; Meyer, Jannik C.; Kotakoski, Jani; Kong, Jing; Idrobo, Juan Carlos; Susi, Toma (Corresponding author); Li, Ju (Corresponding author).

In: Science Advances, Vol. 5, No. 5, 2252, 17.05.2019.

Publication: Contribution to journalArticlepeer-review


Functional materials: making the world go round. / Waechtler, Maria (Corresponding author); Gonzalez, Leticia; Dietzek, Benjamin; Turchanin, Andrey; Roth, Christina.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 18, 14.05.2019, p. 8988-8991.

Publication: Contribution to journalEditorialpeer-review


Showing entries 61 - 80 out of 141