Publications

Showing entries 241 - 260 out of 1270

2022

Machine learning for exploring small polaron configurational space. / Birschitzky, Viktor C.; Ellinger, Florian; Diebold, Ulrike et al.
In: npj Computational Materials, Vol. 8, 125, 06.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics. / Avagliano, Davide; Lorini, Emilio; Gonzalez, Leticia (Corresponding author).
In: Philosophical Transactions of the Royal Society of London. Mathematical, Physical and Engineering Sciences, Vol. 380, No. 2223, 20200381, 16.05.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Hierarchical carbon fibre composites incorporating high loadings of carbon nanotubes. / Yousefi, Neptun; Fisher, Sandra J.; Burgstaller, Christoph et al.
In: Composites Science and Technology, Vol. 222, 109369, 03.05.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Structural transitions and magnetic response of supramolecular magnetic polymerlike structures with bidisperse monomers. / Novak, Ekaterina V. (Corresponding author); Pyanzina, Elena S.; Gupalo, Marina A. et al.
In: Physical Review E, Vol. 105, No. 5, 054601, 03.05.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Polymerised high internal phase emulsion micromixers for continuous emulsification. / Barkan-Öztürk, Hande; Menner, Angelika; Bismarck, Alexander (Corresponding author).
In: Chemical Engineering Science, Vol. 252, 117296, 28.04.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Electronic structure of confined carbyne from joint wavelength-dependent resonant Raman spectroscopy and density functional theory investigations. / Martinati, Miles; Wenseleers, Wim (Corresponding author); Shi, Lei et al.
In: Carbon, Vol. 189, 15.04.2022, p. 276-283.

Publications: Contribution to journal › Article › Peer Reviewed

Tip-Enhanced Stokes-Anti-Stokes Scattering from Carbyne. / Tschannen, Cla Duri (Corresponding author); Frimmer, Martin; Vasconcelos, Thiago L. et al.
In: Nano Letters, Vol. 22, No. 8, 13.04.2022, p. 3260-3265.

Publications: Contribution to journal › Article › Peer Reviewed

Carbon nanotube enhanced carbon Fibre-Poly(ether ether ketone) interfaces in model hierarchical composites. / Lamoriniere, Steven; Jones, Mitchell P.; Ho, Kingsley et al.
In: Composites Science and Technology, Vol. 221, 109327, 12.04.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Validity of Effective Potentials in Crowded Solutions of Linear and Ring Polymers with Reversible Bonds. / Paciolla, Mariarita; Likos, Christos N.; Moreno, Angel J. (Corresponding author).
In: Macromolecules, Vol. 55, No. 7, 12.04.2022, p. 2659-2674.

Publications: Contribution to journal › Article › Peer Reviewed

CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction. / Meier, Matthias; Hulva, Jan; Jakub, Zdenek et al.
In: Science Advances, Vol. 8, No. 13, 4580, 01.04.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Electrochromic 2,5-Dihydroxyterephthalic Acid Linker in Metal−Organic Frameworks. / Shiozawa, Hidetsugu (Corresponding author); Melnikova, Zuzana; Bastl, Zdeněk et al.
In: Advanced Photonics Research, Vol. 3, No. 4, 2100219, 04.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Two-step implantation of gold into graphene. / Trentino, Alberto; Mizohata, Kenichiro; Zagler, Georg et al.
In: 2D Materials, Vol. 9, No. 2, 025011, 04.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Modeling polarons in density functional theory: lessons learned from TiO2. / Reticcioli, Michele (Corresponding author); Diebold, Ulrike; Franchini, Cesare.
In: Journal of Physics: Condensed Matter, Vol. 34, No. 20, 204006, 14.03.2022.

Publications: Contribution to journal › Article › Peer Reviewed

HFIP Mediates a Direct C-C Coupling between Michael Acceptors and Eschenmoser's salt. / Lemmerer, Miran; Riomet, Margaux; Cruz Meyrelles, Ricardo José et al.
In: Angewandte Chemie (International Edition), Vol. 61, No. 11, e202109933, 07.03.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Taming Disulfide Bonds with Laser Fields. Nonadiabatic Surface-Hopping Simulations in a Ruthenium Complex. / Heindl, Moritz; Gonzalez, Leticia (Corresponding author).
In: Journal of Physical Chemistry Letters, Vol. 13, No. 8, 03.03.2022, p. 1894-1900.

Publications: Contribution to journal › Article › Peer Reviewed

Toward Exotic Layered Materials: 2D Cuprous Iodide. / Mustonen, Kimmo (Corresponding author); Hofer, Christoph; Kotrusz, Peter et al.
In: Advanced Materials, Vol. 34, No. 9, 2106922, 03.03.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Assessing shear, tensile and fracture properties of macroporous nanocomposites using the Arcan test. / Wu, Ranting; Jones, Mitchell P.; Jiang, Qixiang et al.
In: Polymer Testing, Vol. 107, 107490, 03.2022.

Publications: Contribution to journal › Article › Peer Reviewed

Carbon nanotube-dependent synthesis of armchair graphene nanoribbons. / Zhang, Yifan; Cao, Kecheng; Saito, Takeshi et al.
In: Nano Research, Vol. 15, No. 3, 03.2022, p. 1709–1714.

Publications: Contribution to journal › Article › Peer Reviewed

Solvation Effects on the Thermal Helix Inversion of Molecular Motors from QM/MM Calculations. / Wen, Jin (Corresponding author); Zhu, Meifang; Gonzalez, Leticia.
In: Chemistry : an international journal, Vol. 4, No. 1, 03.2022, p. 185-195.

Publications: Contribution to journal › Article › Peer Reviewed

Investigations on sub-structures within cavities of surface imprinted polymers using AFM and PF-QNM. / Werner, Martin; Glück, M.S.; Breuer, Birgit et al.
In: Soft Matter, Vol. 18, No. 11, 23.02.2022, p. 2245-2251.

Publications: Contribution to journal › Article › Peer Reviewed

Showing entries 241 - 260 out of 1270