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by Hummelshøj, J S and Landis, D D and Voss, J and Jiang, T and Tekin, A and Bork, N and Dułak, M and Mortensen, J J and Adamska, L and Andersin, J and Baran, J D and Barmparis, G D and Bell, F and Bezanilla, A L and Bjork, J and Björketun, M E and Bleken, F and Buchter, F and Bürkle, M and Burton, P D and Buus, B B and Calborean, A and Calle-Vallejo, F and Casolo, S and Chandler, B D and Chi, D H and Czekaj, I and Datta, S and Datye, A and DeLaRiva, A and Despoja, V and Dobrin, S and Engelund, M and Ferrighi, L and Frondelius, P and Fu, Q and Fuentes, A and Fürst, J and García-Fuente, A and Gavnholt, J and Goeke, R and Gudmundsdottir, S and Hammond, K D and Hansen, H A and Hibbitts, D and Hobi, E and Howalt, J G and Hruby, S L and Huth, A and Isaeva, L and Jelic, J and Jensen, I J. T and Kacprzak, K A and Kelkkanen, A and Kelsey, D and Kesanakurthi, D S and Kleis, J and Klüpfel, P J and Konstantinov, I and Korytar, R and Koskinen, P and Krishna, C and Kunkes, E and Larsen, A H and Lastra, J M. G and Lin, H and Lopez-Acevedo, O and Mantega, M and Martínez, J I and Mesa, I N and Mowbray, D J and Mýrdal, J S. G and Natanzon, Y and Nistor, A and Olsen, T and Park, H and Pedroza, L S and Petzold, V and Plaisance, C and Rasmussen, J A and Ren, H and Rizzi, M and Ronco, A S and Rostgaard, C and Saadi, S and Salguero, L A and Santos, E J. G and Schoenhalz, A L and Shen, J and Smedemand, M and Stausholm-Møller, O J and Stibius, M and Strange, M and Su, H B and Temel, B and Toftelund, A and Tripkovic, V and Vanin, M and Viswanathan, V and Vojvodic, A and ...
Journal of Chemical Physics, ISSN 0021-9606, 07/2009, Volume 131, Issue 1, pp. 014101 - 014101-9
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, p. 253202
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2011, Volume 84, Issue 20
We present a detailed investigation of the structure and activity of extended defects, namely, monoatomic steps on (1x1) TiO2(110). Specifically, the two most... 
TIO2 PHOTOCATALYSIS | OXYGEN | PHYSICS, CONDENSED MATTER | SURFACE SCIENCE | DEFECTS | H2O | GROWTH | CHEMISTRY | TITANIA | Physics - Materials Science
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 23
Journal Article
PHYSICAL REVIEW LETTERS, ISSN 0031-9007, 06/2012, Volume 108, Issue 23, p. 236103
We have studied vicinal TiO2(110) surfaces by high-resolution scanning tunneling microscopy and density functional theory calculations. On TiO2 surfaces... 
VISUALIZATION | PHASE | OXIDE | PHYSICS, MULTIDISCIPLINARY | SURFACE-STRUCTURE | SITES | STATE | SCANNING-TUNNELING-MICROSCOPY | TIO2 | STEPS | WATER
Journal Article
Physical Review Letters, ISSN 0031-9007, 06/2012, Volume 108, Issue 23
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2013, Volume 139, Issue 23, p. 234704
We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the < 001... 
DEFECTS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | SITES | OXYGEN VACANCIES | ANATASE | SCIENCE | ELECTRONIC-STRUCTURE | SURFACE-CHEMISTRY | TIO2 | Terminations | Stoichiometry | Density functional theory | Rutile | Titanium dioxide | Atomic structure
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 10/2010, Volume 133, Issue 14
We present a systematic study of electronic gap states in defected titania using our implementation of the Hubbard-U approximation in the grid-based... 
OXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OXYGEN VACANCIES | ANATASE | STATE | DENSITY-FUNCTIONAL THEORY | SURFACE-CHEMISTRY
Journal Article
Journal of Physics, Condensed Matter, ISSN 0953-8984, 06/2010, Volume 22, Issue 25, pp. 253202 - 253202
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn--Sham... 
Electronic structure | Condensed matter | Quantum chemistry | Computation | Mathematical analysis | Electronics | Mathematical models | Representations
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 14, p. 144708
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 14, pp. 144708 - 144708-8
We present a systematic study of electronic gap states in defected titania using our implementation of the Hubbard- U approximation in the grid-based... 
Journal Article
The Journal of chemical physics, 10/2010, Volume 133, Issue 14, p. 144708
We present a systematic study of electronic gap states in defected titania using our implementation of the Hubbard-U approximation in the grid-based... 
Journal Article
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