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In situ X-ray photoelectron spectroscopy detects multiple active sites involved in the selective anaerobic oxidation of methane in copper-exchanged zeolites
Artiglia, L., Sushkevich, V. L., Palagin, D., Knorpp, A. J., Roy, K., & van Bokhoven, J. A. (2019). In situ X-ray photoelectron spectroscopy detects multiple active sites involved in the selective anaerobic oxidation of methane in copper-exchanged zeolites. ACS Catalysis, 9(8), 6728-6737. https://doi.org/10.1021/acscatal.9b01223
Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride
Gallardo, I., Arnau, A., Delgado, F., Baltic, R., Singha, A., Donati, F., … Brune, H. (2019). Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride. New Journal of Physics, 21, 073053 (13 pp.). https://doi.org/10.1088/1367-2630/ab3077
Density functional theory calculations of merohedric twinning in KLiSO<sub>4</sub>
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
Water molecules facilitate hydrogen release in anaerobic oxidation of methane to methanol over Cu/Mordenite
Palagin, D., Sushkevich, V. L., & van Bokhoven, J. A. (2019). Water molecules facilitate hydrogen release in anaerobic oxidation of methane to methanol over Cu/Mordenite. ACS Catalysis, 9(11), 10365-10374. https://doi.org/10.1021/acscatal.9b02702
Multiple reaction paths for CO oxidation on a 2D SnO<em><sub>x </sub></em>nano‐oxide on the Pt(110) surface: intrinsic reactivity and spillover
Zheng, J., Busch, M., Artiglia, L., Skála, T., Rossmeisl, J., & Agnoli, S. (2019). Multiple reaction paths for CO oxidation on a 2D SnOnano‐oxide on the Pt(110) surface: intrinsic reactivity and spillover. Advanced Materials Interfaces, 6(6), 1801874 (9 pp.). https://doi.org/10.1002/admi.201801874
Halogen-dependent surface confinement governs selective alkane functionalization to olefins
Zichittella, G., Scharfe, M., Puértolas, B., Paunović, V., Hemberger, P., Bodi, A., … Pérez-Ramírez, J. (2019). Halogen-dependent surface confinement governs selective alkane functionalization to olefins. Angewandte Chemie International Edition, 58(18), 5877-5881. https://doi.org/10.1002/anie.201811669
Magnetic properties of metal–organic coordination networks based on 3d transition metal atoms
Blanco-Rey, M., Sarasola, A., Nistor, C., Persichetti, L., Stamm, C., Piamonteze, C., … Arnau, A. (2018). Magnetic properties of metal–organic coordination networks based on 3d transition metal atoms. Molecules, 23(4), 964. https://doi.org/10.3390/molecules23040964
Enzyme catalysis captured using multiple structures from one crystal at varying temperatures
Horrell, S., Kekilli, D., Sen, K., Owen, R. L., Dworkowski, F. S. N., Antonyuk, S. V., … Hough, M. A. (2018). Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ, 5(3), 283-292. https://doi.org/10.1107/S205225251800386X
Evidence of large spin-orbit coupling effects in quasi-free-standing graphene on Pb/Ir(1 1 1)
Otrokov, M. M., Klimovskikh, I. I., Calleja, F., Shikin, A. M., Vilkov, O., Rybkin, A. G., … Arnau, A. (2018). Evidence of large spin-orbit coupling effects in quasi-free-standing graphene on Pb/Ir(1 1 1). 2D Materials, 5(3), 035029 (10 pp.). https://doi.org/10.1088/2053-1583/aac596
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
Two-Orbital Kondo Screening in a Self-Assembled Metal-Organic Complex
Pacchioni, G. E., Pivetta, M., Gragnaniello, L., Donati, F., Autès, G., Yazyev, O. V., … Brune, H. (2017). Two-Orbital Kondo Screening in a Self-Assembled Metal-Organic Complex. ACS Nano, 11(3), 2675-2681. https://doi.org/10.1021/acsnano.6b07431
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
Semilocal density functionals and constraint satisfaction
Perdew, J. P., Sun, J., Martin, R. M., & Delley, B. (2016). Semilocal density functionals and constraint satisfaction. International Journal of Quantum Chemistry, 116(11), 847-851. https://doi.org/10.1002/qua.25100
Muon-spin relaxation study of the double perovskite insulators Sr<sub>2</sub><em>B</em>OsO<sub>6</sub> (<em>B</em> = Fe, Y, In)
Williams, R. C., Xiao, F., Thomas, I. O., Clark, S. J., Lancaster, T., Cornish, G. A., … Jansen, M. (2016). Muon-spin relaxation study of the double perovskite insulators Sr2BOsO6 (B = Fe, Y, In). Journal of Physics: Condensed Matter, 28(7), 076001 (9 pp.). https://doi.org/10.1088/0953-8984/28/7/076001
Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface
Lyle, M. J., Warschkow, O., Delley, B., & Stampfl, C. (2015). Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface. Surface Science, 641, 97-104. https://doi.org/10.1016/j.susc.2015.05.010
The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations
Magnuson, M., Mattesini, M., Bugnet, M., & Eklund, P. (2015). The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations. Journal of Physics: Condensed Matter, 27(41), 415501. https://doi.org/10.1088/0953-8984/27/41/415501
Magnetic bistability in a submonolayer of sublimated Fe<sub>4</sub> single-molecule magnets
Malavolti, L., Lanzilotto, V., Poggini, L., Cimatti, I., Cortigiani, B., Margheriti, L., … Sessoli, R. (2015). Magnetic bistability in a submonolayer of sublimated Fe4 single-molecule magnets. Nano Letters, 15(1), 535-541. https://doi.org/10.1021/nl503925h
Structure of the GcpE-HMBPP complex from Thermus thermophilius
Rekittke, I., Warkentin, E., Jomaa, H., & Ermler, U. (2015). Structure of the GcpE-HMBPP complex from Thermus thermophilius. Biochemical and Biophysical Research Communications, 458(2), 246-250. https://doi.org/10.1016/j.bbrc.2015.01.088
A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces
Rabone, J., & Krack, M. (2013). A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfaces. Computational Materials Science, 71, 157-164. https://doi.org/10.1016/j.commatsci.2013.01.023
On the role of lattice dynamics on low-temperature oxygen mobility in solid oxides: a neutron diffraction and first-principles investigation of La<sub>2</sub>CuO<sub>4+<em>δ</em></sub>
Villesuzanne, A., Paulus, W., Cousson, A., Hosoya, S., Le Dréau, L., Hernandez, O., … Schefer, J. (2011). On the role of lattice dynamics on low-temperature oxygen mobility in solid oxides: a neutron diffraction and first-principles investigation of La2CuO4+δ. Journal of Solid State Electrochemistry, 15(2), 357-366. https://doi.org/10.1007/s10008-010-1274-7