2024

Publications 2024

Enantioconvergent Negishi Cross-Couplings of Racemic Secondary Organozinc Reagents to Access Privileged Scaffolds: A Combined Experimental and Theoretical Study. / Preinfalk, Alexander; Oost, Rik; Menger, Maximilian F.S.J. et al.
In: Angewandte Chemie - International Edition, Vol. 63, No. 50, e202414868, 09.12.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Density-based long-range electrostatic descriptors for machine learning force fields. / Faller, Carolin; Kaltak, Merzuk; Kresse, Georg (Corresponding author).
In: Journal of Chemical Physics, Vol. 161, No. 21, 214701, 07.12.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Polymer Thermophoresis by Mesoscale Simulations. / Sappl, Lisa ; Likos, Christos N.; Zöttl, Andreas.
In: Macromolecules, 04.12.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Cellulose fibre foam templated porous epoxy composites: Wetting matters. / Biegler, Veronika ; Verdross, Philip ; Woodward, Robert T. et al.
In: Composites Part A: Applied Science and Manufacturing, Vol. 187, 108461, 12.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Hydrogen bonding to the electron accepting group controls the absorption spectrum of a push–pull stilbene adsorbed on amorphous silica. / Vörös, Dóra; Proché, Felix; González, Leticia (Corresponding author) et al.
In: Communications Physics, Vol. 7, No. 1, 269, 12.2024.

Publications: Contribution to journal › Article › Peer Reviewed

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm. / Sangiogo Gil, Eduarda (Corresponding author); Oppel, Markus; Kottmann, Jakob S. et al.
In: Chemical Science, 28.11.2024.

Publications: Contribution to journal › Article › Peer Reviewed

The impact of cross-linker distribution on magnetic nanogels: encapsulation, transport and controlled release of the tracer. / Novikau, Ivan S. (Corresponding author); Novak, Ekaterina V.; Kantorovich, Sofia S.
In: Soft Matter, Vol. 20, No. 44, 28.11.2024, p. 8765-8774.

Publications: Contribution to journal › Article › Peer Reviewed

Diffracting molecular matter-waves at deep-ultraviolet standing-light waves. / Simonović, Ksenija (Corresponding author); Ferstl, Richard; Di Silvestro, Alfredo et al.
In: Physical Chemistry Chemical Physics, Vol. 26, No. 43, 21.11.2024, p. 27617-27623.

Publications: Contribution to journal › Article › Peer Reviewed

Scalable bottom-up synthesis of Co-Ni–doped graphene. / Chesnyak, Valeria; Perilli, Daniele; Panighel, Mirco et al.
In: Science Advances, Vol. 10, No. 45, eado8956, 08.11.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Automated image acquisition and analysis of graphene and hexagonal boron nitride from pristine to highly defective and amorphous structures. / Propst, Diana ; Joudi, Wael ; Längle, Manuel et al.
In: Scientific Reports, Vol. 14, No. 1, 26939, 06.11.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Probing the interaction range of electron beam-induced etching in STEM by a non-contact electron beam. / Noisternig, Stefan Manuel ; Rentenberger, Christian; Gammer, Christoph et al.
In: Ultramicroscopy, Vol. 265, 114019, 11.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Real-space investigation of polarons in hematite Fe₂O₃. / Redondo, Jesus; Reticcioli, Michele; Gabriel, Vit et al.
In: Science Advances, Vol. 10, No. 44, eadp7833, 11.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Predominant Binding Mode of Palmatine to DNA. / Gentile, Marziogiuseppe; Talotta, Francesco; Tremblay, Jean Christophe (Corresponding author) et al.
In: Journal of Physical Chemistry Letters, Vol. 15, No. 42, 24.10.2024, p. 10570-10575.

Publications: Contribution to journal › Article › Peer Reviewed

Influence of the rigidity of the backbone and arms on the dynamical and conformational properties of the comb polymer in shear flow. / Huang, Xinbiao; Wen, Xiaohui (Corresponding author); Likos, Christos N. et al.
In: Journal of Chemical Physics, Vol. 161, No. 15, 154902, 14.10.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Binding modes of a flexible ruthenium polypyridyl complex to DNA. / Malagarriga Pérez, Meritxell; González, Leticia (Corresponding author).
In: Physical Chemistry Chemical Physics, Vol. 26, No. 42, 11.10.2024, p. 27116-27130.

Publications: Contribution to journal › Article › Peer Reviewed

Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface. / Ryan, Paul T. P.; Sombut, Panukorn; Rafsanjani-Abbasi, Ali et al.
In: Journal of Physical Chemistry C, Vol. 128, No. 40, 10.10.2024, p. 16977-16985.

Publications: Contribution to journal › Article › Peer Reviewed

Density isobar of water and melting temperature of ice: Assessing common density functionals. / Montero de Hijes, Pablo (Corresponding author); Dellago, Christoph; Jinnouchi, Ryosuke et al.
In: Journal of Chemical Physics, Vol. 161, No. 13, 131102 , 07.10.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Best of Both Worlds: Adsorptive Ultrafiltration Nanocellulose-Hypercrosslinked Polymer Hybrid Membranes for Metal Ion Removal. / Mayer, Florian; Schweng, Paul ; Bräuer, Simone et al.
In: Small Science, Vol. 4, No. 10, 2400182, 10.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Electron mobilities in SrTiO₃ and KTaO₃: Role of phonon anharmonicity, mass renormalization, and disorder. / Ranalli, Luigi (Corresponding author); Verdi, Carla; Zacharias, Marios et al.
In: Physical Review Materials, Vol. 8, No. 10, 104603, 10.2024.

Publications: Contribution to journal › Article › Peer Reviewed

Macroporous lignin adsorbents: A bio-sourced tool kit to defuse the Cr(VI) threat in wastewater. / Barkan-Öztürk, Hande; Verdross, Philip ; Bismarck, Alexander (Corresponding author).
In: Journal of environmental chemical engineering, Vol. 12, No. 5, 113621, 10.2024.

Publications: Contribution to journal › Article › Peer Reviewed