Publications 2023

Showing entries 21 - 40 out of 95
Machine Learning Density Functionals from the Random-Phase Approximation. / Riemelmoser, Stefan (Corresponding author); Verdi, Carla; Kaltak, Merzuk et al.
In: Journal of Chemical Theory and Computation, Vol. 19, No. 20, 24.10.2023, p. 7287-7299.

Publications: Contribution to journal › Article › Peer Reviewed

Mixing Linear Polymers with Rings and Catenanes: Bulk and Interfacial Behavior. / Staňo, Roman (Corresponding author); Likos, Christos N. (Corresponding author); Egorov, Sergei A. (Corresponding author).
In: Macromolecules, Vol. 56, No. 20, 24.10.2023, p. 8168-8182.

Publications: Contribution to journal › Article › Peer Reviewed

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. / Max-Plank-Institut für Festkörperforschung; Lindh, Roland (Corresponding author).
In: Journal of Chemical Theory and Computation, Vol. 19, No. 20, 24.10.2023, p. 6933-6991.

Publications: Contribution to journal › Article › Peer Reviewed

Giving the Green Light to Photochemical Uncaging of Large Biomolecules in High Vacuum. / Hua, Yong; Strauss, Marcel; Fisher, Sergey et al.
In: JACS Au, Vol. 3, No. 10, 23.10.2023, p. 2790-2799.

Publications: Contribution to journal › Article › Peer Reviewed

Good Vibrations Report on the DNA Quadruplex Binding of an Excited State Amplified Ruthenium Polypyridyl IR Probe. / Stitch, Mark; Avagliano, Davide; Graczyk, Daniel et al.
In: Journal of the American Chemical Society, Vol. 145, No. 39, 04.10.2023, p. 21344-21360.

Publications: Contribution to journal › Article › Peer Reviewed

Interface effects on titanium growth on graphene. / Zagler, Georg (Corresponding author); Trentino, Alberto; Mustonen, Kimmo et al.
In: 2D Materials, Vol. 10, No. 4, 045025, 10.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Sulfonated hypercrosslinked polymer enhanced structural composite supercapacitors. / Hubert, Olivier; Todorovic, Nikola; Rojas González, Lina M. et al.
In: Composites Science and Technology, Vol. 242, 110152, 29.09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Impurity atom configurations in diamond and their visibility via scanning transmission electron microscopy imaging. / Propst, Diana; Kotakoski, Jani (Corresponding author); Ahlgren, Elina Harriet (Corresponding author).
In: Electronic Structure, Vol. 5, No. 3, 033004, 28.09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Creation of Single Vacancies in hBN with Electron Irradiation. / Bui, Thuy An (Corresponding author); Leuthner, Gregor T.; Madsen, Jacob et al.
In: Small, Vol. 19, No. 39, 2301926 , 27.09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Singlet and Triplet Pathways Determine the Thermal Z/E Isomerization of an Arylazopyrazole-Based Photoswitch. / Singer, Nadja K; Schlögl, Katharina; Zobel, J Patrick et al.
In: The Journal of Physical Chemistry Letters, Vol. 14, No. 40, 23.09.2023, p. 8956-8961.

Publications: Contribution to journal › Article › Peer Reviewed

A Multitechnique Study of C2H4 Adsorption on Fe3O4(001). / Puntscher, Lena; Sombut, Panukorn; Wang, Chunlei et al.
In: Journal of Physical Chemistry C, Vol. 127, No. 37, 21.09.2023, p. 18378-18388.

Publications: Contribution to journal › Article › Peer Reviewed

Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers. / Sappl, Lisa; Likos, Christos N.; Zöttl, Andreas (Corresponding author).
In: Journal of Chemical Physics, Vol. 159, No. 11, 114904, 21.09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Optimizing the architecture of Behler-Parrinello neural network potentials. / Kývala, Lukáš; Dellago, Christoph (Corresponding author).
In: Journal of Chemical Physics, Vol. 159, No. 9, 094105, 07.09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Conditioning Boltzmann generators for rare event sampling. / Falkner, Sebastian; Coretti, Alessandro; Romano, Salvatore et al.
In: Machine Learning: Science and Technology, Vol. 4, No. 3, 035050, 09.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene? / Gomez Rodriguez, Sandra (Corresponding author); Singer, Nadja Katharina; Gonzalez, Leticia et al.
In: Canadian Journal of Chemistry, Vol. 101, No. 9, 09.2023, p. 745-757.

Publications: Contribution to journal › Article › Peer Reviewed

Band-gap trend of corundum oxides α - M2O3 (M = Co, Rh, Ir): An ab initio study. / Cai, Xuefen; Wei, Su Huai (Corresponding author); Deák, Peter et al.
In: Physical Review B, Vol. 108, No. 7, 075137, 15.08.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Stockmayer supracolloidal magnetic polymers under the influence of an applied magnetic field and a shear flow. / Novikau, Ivan S.; Zverev, Vladimir V.; Novak, Ekaterina V. (Corresponding author) et al.
In: Journal of Molecular Liquids, Vol. 384, 122229, 15.08.2023.

Publications: Contribution to journal › Article › Peer Reviewed

Effective Interactions between Double-Stranded DNA Molecules in Aqueous Electrolyte Solutions: Effects of Molecular Architecture and Counterion Valency. / Alexiou, Terpsichori S.; Likos, Christos N. (Corresponding author).
In: Journal of Physical Chemistry B, Vol. 127, No. 31, 10.08.2023, p. 6969-6981.

Publications: Contribution to journal › Article › Peer Reviewed

Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules: Journal of Chemical Theory and Computation. / Sukurma, Zoran (Corresponding author); Schlipf, Martin (Corresponding author); Humer, Moritz (Corresponding author) et al.
In: Journal of Chemical Theory and Computation, Vol. 19, No. 15, 08.08.2023, p. 4921–4934.

Publications: Contribution to journal › Article › Peer Reviewed

Where porous polymers can make a difference. / Woodward, Robert T.; Bismarck, Alexander.
In: Express Polymer Letters, Vol. 17, No. 8, 01.08.2023, p. 771-772.

Publications: Contribution to journal › Editorial › Peer Reviewed

Showing entries 21 - 40 out of 95