Publications 2019


Showing entries 21 - 40 out of 141

Cubic and tetragonal perovskites from the random phase approximation. / Jia, Fanhao; Kresse, Georg; Franchini, Cesare; Liu, Peitao; Wang, Jian; Stroppa, Alessandro (Corresponding author); Ren, Wei (Corresponding author).

In: Physical Review Materials, Vol. 3, No. 10, 103801, 02.10.2019.

Publication: Contribution to journalArticlepeer-review


Crystalline meso-/macroporous magnesium oxide prepared by a nanocasting route. / Feinle, Andrea (Corresponding author); Rapp, Manfred; Lehner, Johanna; Peterlik, Herwig; Hüsing, Nicola (Corresponding author).

In: Journal of Supercritical Fluids, Vol. 152, 104549, 01.10.2019.

Publication: Contribution to journalArticlepeer-review


Modeling the magnetostriction effect in elastomers with magnetically soft and hard particles. / Sánchez, Pedro A. (Corresponding author); Stolbov, Oleg V.; Kantorovich, Sofia S.; Raikher, Yuriy L.

In: Soft Matter, Vol. 15, No. 36, 28.09.2019, p. 7145-7158.

Publication: Contribution to journalArticlepeer-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.

Publication: Contribution to journalArticlepeer-review


Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst. / Jakub, Zdenek; Hulva, Jan; Meier, Matthias; Bliem, Roland; Kraushofer, Florian; Setvin, Martin; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare; Parkinson, Gareth S.

In: Angewandte Chemie (International Edition), Vol. 58, No. 39, 23.09.2019, p. 13961-13968.

Publication: Contribution to journalArticlepeer-review


Quantum superposition of molecules beyond 25 kDa. / Fein, Yaakov Y.; Geyer, Philipp; Zwick, Patrick; Kiałka, Filip; Pedalino, Sebastian; Mayor, Marcel; Gerlich, Stefan; Arndt, Markus (Corresponding author).

In: Nature Physics, Vol. 15, 23.09.2019, p. 1242–1245.

Publication: Contribution to journalArticlepeer-review


Real Sociedad Espanola de Quimica Awards 2019. / Pericas, Miquel (Corresponding author); Gutian, Enrique; Angeles Monge, M.; Gonzalez, Leticia; Ramon Galan-Mascaros, Jose; Moliner, Vicent; Abellan, Gonzalo; Bures, Jordi; Escribano, Maria Escudero; Gonzalez Campana, Araceli.

In: Angewandte Chemie (International Edition), Vol. 58, No. 39, 23.09.2019, p. 13625-13626.

Publication: Contribution to journalEditorialpeer-review


Machine learning enables long time scale molecular photodynamics simulations. / Westermayr, Julia; Gastegger, Michael; Menger, Maximilian F. S. J.; Mai, Sebastian; Gonzalez, Leticia; Marquetand, Philipp (Corresponding author).

In: Chemical Science, Vol. 10, No. 35, 21.09.2019, p. 8100-8107.

Publication: Contribution to journalArticlepeer-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; Maqbool, M.; Franchini, Cesare; Amin, B. (Corresponding author).

In: Chemical Physics Letters, Vol. 731, 136614, 16.09.2019.

Publication: Contribution to journalArticlepeer-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.

Publication: Contribution to journalArticlepeer-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; Fernandez-Lucas, Jesus; Gago, Federico; Sanchez-Murcia, Pedro A. (Corresponding author).

In: Organic & Biomolecular Chemistry, Vol. 17, No. 34, 14.09.2019, p. 7891-7899.

Publication: Contribution to journalArticlepeer-review


Position and momentum mapping of vibrations in graphene nanostructures. / Senga, Ryosuke; Suenaga, Kazu (Corresponding author); Barone, Paolo; Morishita, Shigeyuki; Mauri, Francesco; Pichler, Thomas.

In: Nature, Vol. 573, No. 7773, 12.09.2019, p. 247–250.

Publication: Contribution to journalArticlepeer-review


Enhanced Tunneling in a Hybrid of Single-Walled Carbon Nanotubes and Graphene. / Liao, Yongping; Mustonen, Kimmo (Corresponding author); Tulić, Semir; Skákalová, Viera; Khan, Sabbir A.; Laiho, Patrik; Zhang, Qiang; Li, Changfeng; Monazam, Mohammad R.A.; Kotakoski, Jani; Lipsanen, Harri; Kauppinen, Esko I. (Corresponding author).

In: ACS Nano, Vol. 13, No. 10, 09.09.2019, p. 11522-11529.

Publication: Contribution to journalArticlepeer-review


Towards controllable inner chirality in double-walled carbon nanotubes. / Chimborazo, Johnny; Saito, Takeshi; Pichler, Thomas; Shi, Lei (Corresponding author); Ayala, Paola (Corresponding author).

In: Applied Physics Letters, Vol. 115, No. 10, 103102, 02.09.2019.

Publication: Contribution to journalArticlepeer-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.; Kantorovich, Sofia S.

In: Journal of Molecular Liquids, Vol. 289, 111066, 01.09.2019.

Publication: Contribution to journalArticlepeer-review


Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands. / Klimin, S. N. (Corresponding author); Tempere, J.; Devreese, J. T.; He, J.; Franchini, C.; Kresse, G.

In: Journal of Superconductivity and Novel Magnetism, Vol. 32, No. 9, 01.09.2019, p. 2739-2744.

Publication: Contribution to journalArticlepeer-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.

Publication: Contribution to journalArticlepeer-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; Bismarck, Alexander; Markides, Christos N.

In: AIChE Journal, Vol. 65, No. 9, 16662, 09.2019.

Publication: Contribution to journalArticlepeer-review


Showing entries 21 - 40 out of 141