Publications

Showing entries 541 - 560 out of 1283

2019

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

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 Reviewed

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes. / Plasser, Felix (Corresponding author); Mai, Sebastian; Fumanal, Maria et al.
In: Journal of Chemical Theory and Computation, Vol. 15, No. 9, 09.2019, p. 5031-5045.

Publications: Contribution to journal › Article › Peer Reviewed

The Role of Electronic Triplet States and High-Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study. / De Vetta, Martina; Gonzalez, Leticia; Corral, Ines (Corresponding author).
In: ChemPhotoChem, Vol. 3, No. 9, 09.2019, p. 727-738.

Publications: Contribution to journal › Article › Peer Reviewed

Waste-Derived Low-Cost Mycelium Nanopapers with Tunable Mechanical and Surface Properties. / Jones, Mitchell; Weiland, Kathrin; Kujundzic, Marina et al.
In: Biomacromolecules, Vol. 20, No. 9, 09.2019, p. 3513-3523.

Publications: Contribution to journal › Article › Peer Reviewed

Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA. / Avagliano, Davide; Sanchez-Murcia, Pedro A. (Corresponding author); Gonzalez, Leticia (Corresponding author).
In: Physical Chemistry Chemical Physics, Vol. 21, No. 32, 28.08.2019, p. 17971-17977.

Publications: Contribution to journal › Article › Peer Reviewed

Oxidation stability of confined linear carbon chains, carbon nanotubes, and graphene nanoribbons as 1D nanocarbons. / Cui, Weili; Saito, Takeshi; Ayala, Paola et al.
In: Nanoscale, Vol. 11, No. 32, 28.08.2019, p. 15253-15258.

Publications: Contribution to journal › Article › Peer Reviewed

Showing entries 541 - 560 out of 1283