Theoretical study of lithium intercalation in rutile and anatase A Stashans, S Lunell, R Bergström, A Hagfeldt, SE Lindquist
Physical Review B 53 (1), 159, 1996
274 1996 Li and Na diffusion in TiO2 from quantum chemical theory versus electrochemical experiment S Lunell, A Stashans, L Ojamäe, H Lindström, A Hagfeldt
Journal of the American Chemical Society 119 (31), 7374-7380, 1997
259 1997 Adsorption of bi-isonicotinic acid on rutile L Patthey, H Rensmo, P Persson, K Westermark, L Vayssieres, ...
The Journal of chemical physics 110 (12), 5913-5918, 1999
205 1999 Al-doped ZnO: Electronic, electrical and structural properties F Maldonado, A Stashans
Journal of Physics and Chemistry of Solids 71 (5), 784-787, 2010
177 2010 Calculations of the ground and excited states of F-type centers in corundum crystals A Stashans, E Kotomin, JL Calais
Physical Review B 49 (21), 14854, 1994
143 1994 Calculations of the geometry and optical properties of F Mg centers and dimer (F 2-type) centers in corundum crystals EA Kotomin, A Stashans, LN Kantorovich, AI Lifshitz, AI Popov, IA Tale, ...
Physical Review B 51 (14), 8770, 1995
93 1995 Theoretical study of perfect and defective TiO2 crystals A Stashans, S Lunell, RW Grimes
Journal of Physics and Chemistry of Solids 57 (9), 1293-1301, 1996
70 1996 Periodic INDO calculations of organic adsorbates on a TiO2 surface P Persson, A Stashans, R Bergström, S Lunell
International journal of quantum chemistry 70 (4‐5), 1055-1066, 1998
68 1998 Quantum chemical simulations of hole self-trapping in corundum PWM Jacobs, EA Kotomin, A Stashans, EV Stefanovich, I Tale
Journal of Physics: Condensed Matter 4 (37), 7531, 1992
60 1992 A novel model for F+ to F photoconversion in corundum crystals EA Kotomin, AI Popov, A Stashans
Journal of Physics: Condensed Matter 6 (38), L569, 1994
53 1994 Quantum-chemical simulation of Al-and Sc-bound hole polarons in BaTiO3 crystal H Pinto, A Stashans
Computational materials science 17 (1), 73-80, 2000
48 2000 Semi-empirical simulations of the electron centers in MgO crystal RI Eglitis, MM Kuklja, EA Kotomin, A Stashans, AI Popov
Computational materials science 5 (4), 298-306, 1996
48 1996 Defects in titanates A Stashans
International journal of nanotechnology 1 (4), 399-430, 2004
46 2004 Computational study of self-trapped hole polarons in tetragonal BaTiO 3 H Pinto, A Stashans
Physical Review B 65 (13), 134304, 2002
46 2002 DFT study of chromium-doped SnO2 materials A Stashans, P Puchaicela, R Rivera
Journal of Materials Science 49, 2904-2911, 2014
43 2014 Density functional theory study of Al-doped hematite R Rivera, HP Pinto, A Stashans, L Piedra
Physica Scripta 85 (1), 015602, 2011
42 2011 Structure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method F Maldonado, R Rivera, A Stashans
Physica B: Condensed Matter 407 (8), 1262-1267, 2012
40 2012 Quantum-chemical studies of free and potassium-bound hole polarons in SrTiO3 cubic lattice A Stashans
Materials chemistry and physics 68 (1-3), 124-129, 2001
38 2001 Ab initio calculation of chromium oxide containing Ti dopant F Maldonado, C Novillo, A Stashans
Chemical Physics 393 (1), 148-152, 2012
37 2012 Quantum-chemical studies of Nb-doped CaTiO3 F Erazo, A Stashans
Philosophical Magazine B 80 (8), 1499-1506, 2000
37 2000