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X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic GdTiO<sub>3</sub>
Aeschlimann, R., Grisolia, M. N., Sanchez-Santolino, G., Varignon, J., Choueikani, F., Mattana, R., … Bibes, M. (2021). X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic GdTiO3. Physical Review Materials, 5(1), 014407 (9 pp.). https://doi.org/10.1103/PhysRevMaterials.5.014407
Fast full-field modulation transfer function analysis for photographic lens quality assessment
Delley, B., & van den Bergh, F. (2021). Fast full-field modulation transfer function analysis for photographic lens quality assessment. Applied Optics, 60(8), 2197-2206. https://doi.org/10.1364/AO.415974
Plutonium complexes in water: new approach to ab initio modeling
Ryzhkov, M. V., Enyashin, A. N., & Delley, B. (2021). Plutonium complexes in water: new approach to ab initio modeling. Radiochimica Acta, 109(5), 327-342. https://doi.org/10.1515/ract-2020-0091
2p x-ray absorption spectroscopy of 3d transition metal systems
de Groot, F. M. F., Elnaggar, H., Frati, F., Wang, Rpan, Delgado-Jaime, M. U., van Veenendaal, M., … Tanaka, A. (2021). 2p x-ray absorption spectroscopy of 3d transition metal systems. Journal of Electron Spectroscopy and Related Phenomena, 249, 147061 (23 pp.). https://doi.org/10.1016/j.elspec.2021.147061
Observation of plaquette fluctuations in the spin-1/2 honeycomb lattice
Wessler, C., Roessli, B., Krämer, K. W., Delley, B., Waldmann, O., Keller, L., … Kenzelmann, M. (2020). Observation of plaquette fluctuations in the spin-1/2 honeycomb lattice. npj Quantum Materials, 5(1), 85 (7 pp.). https://doi.org/10.1038/s41535-020-00287-1
Density functional theory calculations of merohedric twinning in KLiSO&lt;sub&gt;4&lt;/sub&gt;
Grimmer, H., & Delley, B. (2019). Density functional theory calculations of merohedric twinning in KLiSO4. Zeitschrift für Kristallographie: Crystalline Materials, 234(4), 211-217. https://doi.org/10.1515/zkri-2018-2126
Adsorption of HPO&lt;sub&gt;x&lt;/sub&gt; and CaHPO&lt;sub&gt;x&lt;/sub&gt; (x=1, …,4) molecules on anatase TiO&lt;sub&gt;2&lt;/sub&gt;(001) surfaces
Posternak, M., Baldereschi, A., & Delley, B. (2019). Adsorption of HPOx and CaHPOx (x=1, …,4) molecules on anatase TiO2(001) surfaces. Surface Science, 679, 93-98. https://doi.org/10.1016/j.susc.2018.09.002
Element specific determination of the magnetic properties of two macrocyclic tetranuclear 3d-4f complexes with a Cu&lt;sub&gt;3&lt;/sub&gt;Tb core by means of X-ray magnetic circular dichroism (XMCD)
Balinski, K., Schneider, L., Wöllermann, J., Buling, A., Joly, L., Piamonteze, C., … Kuepper, K. (2018). Element specific determination of the magnetic properties of two macrocyclic tetranuclear 3d-4f complexes with a Cu3Tb core by means of X-ray magnetic circular dichroism (XMCD). Physical Chemistry Chemical Physics, 20(33), 21286-21293. https://doi.org/10.1039/c7cp08689j
Magnetic properties of single rare-earth atoms on graphene/Ir(111)
Baltic, R., Donati, F., Singha, A., Wäckerlin, C., Dreiser, J., Delley, B., … Brune, H. (2018). Magnetic properties of single rare-earth atoms on graphene/Ir(111). Physical Review B, 98(2), 024412 (12 pp.). https://doi.org/10.1103/PhysRevB.98.024412
Coexistence of magnetic fluctuations and long-range order in the one-dimensional &lt;em&gt;J&lt;/em&gt;&lt;sub&gt;1&lt;/sub&gt;-&lt;em&gt;J&lt;/em&gt;&lt;sub&gt;2&lt;/sub&gt; zigzag chain materials BaDy&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; and
Prévost, B., Gauthier, N., Pomjakushin, V. Y., Delley, B., Walker, H. C., Kenzelmann, M., & Bianchi, A. D. (2018). Coexistence of magnetic fluctuations and long-range order in the one-dimensional J1-J2 zigzag chain materials BaDy2O4 and BaHO2O4. Physical Review B, 94(14), 144428 (12 pp.). https://doi.org/10.1103/PhysRevB.98.144428
Magnetic phase diagram of the triangular antiferromagnetic Cs&lt;sub&gt;2&lt;/sub&gt;CuCl&lt;sub&gt;4-&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;Br&lt;em&gt;&lt;sub&gt;x&lt;/sub&gt;&lt;/em&gt; mixed system
van Well, N., Zaharko, O., Delley, B., Skoulatos, M., Georgii, R., van Smaalen, S., & Rüegg, C. (2018). Magnetic phase diagram of the triangular antiferromagnetic Cs2CuCl4-xBrx mixed system. Annalen der Physik, 530(12), 1800270 (8 pp.). https://doi.org/10.1002/andp.201800270
Doping-induced superconductivity of ZrB&lt;sub&gt;2&lt;/sub&gt; and HfB&lt;sub&gt;2&lt;/sub&gt;
Barbero, N., Shiroka, T., Delley, B., Grant, T., Machado, A. J. S., Fisk, Z., … Mesot, J. (2017). Doping-induced superconductivity of ZrB2 and HfB2. Physical Review B, 95(9), 094505 (8 pp.). https://doi.org/10.1103/PhysRevB.95.094505
Doping dependence of collective spin and orbital excitations in the spin-1 quantum antiferromagnet La&lt;sub&gt;2-&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;Sr&lt;sub&gt;&lt;em&gt;x&lt;/em&gt;&lt;/sub&gt;NiO&lt;sub&gt;4&lt;/sub&gt; observed by x Rays
Fabbris, G., Meyers, D., Xu, L., Katukuri, V. M., Hozoi, L., Liu, X., … Dean, M. P. M. (2017). Doping dependence of collective spin and orbital excitations in the spin-1 quantum antiferromagnet La2-xSrxNiO4 observed by x Rays. Physical Review Letters, 118(15), 156402 (8 pp.). https://doi.org/10.1103/PhysRevLett.118.156402
Absence of long-range order in the frustrated magnet SrDy&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt; due to trapped defects from a dimensionality crossover
Gauthier, N., Fennell, A., Prévost, B., Uldry, A. C., Delley, B., Sibille, R., … Kenzelmann, M. (2017). Absence of long-range order in the frustrated magnet SrDy2O4 due to trapped defects from a dimensionality crossover. Physical Review B, 95(13), 134430 (13 pp.). https://doi.org/10.1103/PhysRevB.95.134430
Comparison of experimental and theoretical results for the structure and elastic properties of moganite
Grimmer, H., & Delley, B. (2017). Comparison of experimental and theoretical results for the structure and elastic properties of moganite. Zeitschrift für Kristallographie: Crystalline Materials, 232(4), 279-286. https://doi.org/10.1515/zkri-2016-1997
Calculations of interaction energy between certain components of large multimolecular complexes
Ryzhkov, M. V., & Delley, B. (2017). Calculations of interaction energy between certain components of large multimolecular complexes. Russian Chemical Bulletin, 66(8), 1419-1427. https://doi.org/10.1007/s11172-017-1902-9
Electronic structures of endohedral fullerenes with scandium, titanium and iron atoms and metal-carbon clusters
Ryzhkov, M. V., Medvedeva, N. I., & Delley, B. (2017). Electronic structures of endohedral fullerenes with scandium, titanium and iron atoms and metal-carbon clusters. Polyhedron, 134, 376-384. https://doi.org/10.1016/j.poly.2017.06.032
Interplay between structure and magnetism in the low-dimensional spin system: K(C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;16&lt;/sub&gt;O&lt;sub&gt;4&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;CuCl&lt;sub&gt;3&lt;/sub&gt;·H&lt;sub&gt;2&lt;/sub&gt;O
van Well, N., Bolte, M., Delley, B., Wolf, B., Lang, M., Schefer, J., … Krellner, C. (2017). Interplay between structure and magnetism in the low-dimensional spin system: K(C8H16O4)2CuCl3·H2O. CrystEngComm, 19(7), 1028-1034. https://doi.org/10.1039/c6ce02331b
Out-of-Plane Alignment of Er(trensal) Easy Magnetization Axes Using Graphene
Dreiser, J., Pacchioni, G. E., Donati, F., Gragnaniello, L., Cavallin, A., Pedersen, K. S., … Brune, H. (2016). Out-of-Plane Alignment of Er(trensal) Easy Magnetization Axes Using Graphene. ACS Nano, 10(2), 2887-2892. https://doi.org/10.1021/acsnano.5b08178
The quadrapolar character of the Markovnikov reaction transition state
Franzen, S., Cochran, K. H., Weng, J., Bartolotti, L., & Delley, B. (2016). The quadrapolar character of the Markovnikov reaction transition state. Chemical Physics, 464, 46-54. https://doi.org/10.1016/j.chemphys.2015.11.001
 

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