Active Filters

  • (-) Keywords = density functional theory
Search Results 1 - 20 of 28
Select Page
Pressure induced superconducting state in ideal topological insulator BiSbTe<sub>3</sub>
Gangwar, V. K., Kumar, S., Singh, M., Ghosh, L., Zhang, Y., Shahi, P., … Chatterjee, S. (2021). Pressure induced superconducting state in ideal topological insulator BiSbTe3. Physica Scripta, 96(5), 055802 (8 pp.). https://doi.org/10.1088/1402-4896/abe5d4
Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction
Lalaguna, P. L., Hedgeland, H., Ryan, P. T. P., Warschkow, O., Muntwiler, M. K., Teplyakov, A. V., … Duncan, D. A. (2021). Determination of the preferred reaction pathway of acetophenone on Si(001) using photoelectron diffraction. Journal of Physics: Condensed Matter, 33(21), 214002 (10 pp.). https://doi.org/10.1088/1361-648X/abe6dd
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
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