1. A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT). Issue 31 (26th July 2017) Authors: Ramanantoanina, Harry; Daul, Claude Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 31(2017) Page Start: 20919 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Core electron excitations in U4+: modelling of the nd105f2 → nd95f3 transitions with n = 3, 4 and 5 by ligand field tools and density functional theory. Issue 28 (29th June 2016) Authors: Ramanantoanina, Harry; Kuri, Goutam; Daul, Claude; Bertsch, Johannes Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 28(2016) Page Start: 19020 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Density functional theory study of the multimode Jahn‐Teller problem in the fullerene anion. Issue 6 (28th March 2012) Authors: Ramanantoanina, Harry; Gruden‐Pavlovic, Maja; Zlatar, Matija; Daul, Claude; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 802 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach. Issue 38 (7th September 2015) Authors: Bulloni, Claudio; García-Fuente, Amador; Urland, Werner; Daul, Claude Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 38(2015) Page Start: 24925 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Magnetic Anisotropy in "Scorpionate" First‐Row Transition‐Metal Complexes: A Theoretical Investigation. Issue 9 (15th January 2015) Authors: Perić, Marko; García‐Fuente, Amador; Zlatar, Matija; Daul, Claude; Stepanović, Stepan; García‐Fernández, Pablo; Gruden‐Pavlović, Maja Journal: Chemistry Issue: Volume 21:Issue 9(2015) Page Start: 3716 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Photoluminescence properties of Yb2+ ions doped in the perovskites CsCaX3 and CsSrX3 (X = Cl, Br, and I) – a comparative study. Issue 19 (19th February 2016) Authors: Suta, Markus; Urland, Werner; Daul, Claude; Wickleder, Claudia Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 19(2016) Page Start: 13196 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Tailoring the optical properties of lanthanide phosphors: prediction and characterization of the luminescence of Pr3+-doped LiYF41. Issue 14 (14th April 2015) Authors: Ramanantoanina, Harry; Urland, Werner; Herden, Benjamin; Cimpoesu, Fanica; Daul, Claude Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 14(2015) Page Start: 9116 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. The choice of the exchange‐correlation functional for the determination of the jahn–teller parameters by the density functional theory. Issue 6 (22nd June 2012) Authors: Andjelković, Ljubica; Gruden‐Pavlović, Maja; Daul, Claude; Zlatar, Matija; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 859 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗