Browsing by Keyword "density functional theory"

Title: Ab initio molecular dynamics simulation of the platinum–water interface: Insights into structure and electrocatalytic properties Author(s): Kronberg, Rasmus Date: 2018-07-31 Kemian tekniikan korkeakoulu | Master's thesis

Title: All-electron density functional theory and time-dependent density functional theory with high-order finite elements Author(s): Lehtovaara, Lauri; Havu, Ville; Puska, Martti J. Date: 2009 Series: The Journal of Chemical Physics, Volume 131, Issue 5 School of Science

Title: All-electron time-dependent density functional theory with finite elements: Time-propagation approach Author(s): Lehtovaara, Lauri; Havu, Ville; Puska, Martti J. Date: 2011 Series: The Journal of Chemical Physics, Volume 135, Issue 15 School of Science

Title: Bcc crystal-fluid interfacial free energy in Yukawa systems Author(s): Heinonen, V.; Mijailovic, A.; Achim, C. V.; Ala-Nissilä, Tapio; Rozas, R. E.; Horbach, J.; Löwen, H. Date: 2013 Series: The Journal of Chemical Physics, Volume 138, Issue 4 School of Science

Title: Black phosphorus: Density functional theory and projector augmented wave method based calculation of phonon band structure and other physical properties Author(s): Muhli, Heikki Date: 2019-06-18 Perustieteiden korkeakoulu | Master's thesis

Title: Calculation of Phase Diagrams and First-Principles Study of Germanium Impacts on Phosphorus Distribution in Czochralski Silicon Author(s): Dong, Hongqun; Tao, Xiaoma; Paulasto-Kröckel, Mervi Date: 2021-08 Series: Journal of Electronic Materials, Volume 50, issue 8

Title: Charge Transfer into Organic Thin Films Author(s): Egger, Alexander T.; Hörmann, Lukas; Jeindl, Andreas; Scherbela, Michael; Obersteiner, Veronika; Todorović, Milica; Rinke, Patrick; Hofmann, Oliver T. Date: 2020-08 Series: Advanced Science, Volume 7, issue 15

Title: Combining Experimental and DFT Investigation of the Mechanism Involved in Thermal Etching of Titanium Nitride Using Alternate Exposures of NbF5 and CCl4, or CCl4 Only Author(s): Sharma, Varun; Kondati Natarajan, Suresh; Elliott, Simon D.; Blomberg, Tom; Haukka, Suvi; Givens, Michael E.; Tuominen, Marko; Ritala, Mikko Date: 2021-11-23 Series: Advanced Materials Interfaces, Volume 8, issue 22

Title: Competition between ferromagnetism and antiferromagnetism in the rutile Cr1-xVxO2 system Author(s): Mustonen, Otto; Vasala, Sami; Chou, Ta-Lei; Chen, Jin-Ming; Karppinen, Maarit Date: 2016 Series: Physical Review B, Volume 93, Issue 1 School of Chemical Technology

Title: Computational Screening of Catalysts in Oxygen Evolution Reaction Author(s): Nummi, Juha Date: 2023-05-16 Perustieteiden korkeakoulu | Bachelor's thesis

Title: Computational studies of III-V compound semiconductors Author(s): Laaksonen, Katri Date: 2009 Series: Dissertations of Department of Applied Physics, 154 | Doctoral thesis (article-based)

Title: Computational studies of pyridine related supramolecular structures Author(s): Lehtonen, Olli Date: 2005 Helsinki University of Technology | Licentiate thesis

Title: Computational study of isovalent group-V impurity doping and native point defects of III-V compound semiconductors Author(s): Virkkala, Ville Date: 2014 Series: Aalto University publication series DOCTORAL DISSERTATIONS, 13/2014 School of Science | Doctoral thesis (article-based) | Defence date: 2014-02-14

Title: Computational Study of the Anion Antisite Defect and its Metastability in III-V Semiconductors Author(s): Rasku, Topi Date: 2013-08-21 Perustieteiden korkeakoulu | Bachelor's thesis

Title: A Computational Study on Closed-Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule Author(s): Graubner, Tim; Karttunen, Antti J.; Kraus, Florian Date: 2023-05-02 Series: ChemPhysChem, Volume 24, issue 9

Title: Connection between the physicochemical characteristics of amorphous carbon thin films and their electrochemical properties Author(s): Leppänen, Elli; Aarva, Anja; Sainio, Sami; Caro, Miguel A.; Laurila, Tomi Date: 2021-10-27 Series: Journal of Physics Condensed Matter, Volume 33, issue 43

Title: Corrigendum: Evidence for photogenerated intermediate hole polarons in ZnO Author(s): Sezen, H.; Shang, H.; Bebensee, F.; Yang, Chengwu; Buchholz, M.; Nefedov, A.; Heissler, S.; Carbogno, C.; Scheffler, M.; Rinke, P.; Woll, C. Date: 2015 Series: NATURE COMMUNICATIONS, Volume 6

Title: Defect studies in n-type indium nitride Author(s): Rauch, Christian Date: 2012 Series: Aalto University publication series DOCTORAL DISSERTATIONS, 52/2012 School of Science | Doctoral thesis (article-based) | Defence date: 2012-05-04

Title: Density Functional Theory and Variational Monte Carlo Calculations for 2-Dimensional Electron Systems Author(s): Kauppila, Ville Date: 2011 Perustieteiden korkeakoulu | Bachelor's thesis

Title: Density functional theory approximations from semiclassical considerations Author(s): Lehtomäki, Jouko Date: 2020 Series: Aalto University publication series DOCTORAL DISSERTATIONS, 11/2020 School of Science | Doctoral thesis (article-based) | Defence date: 2020-01-24

Browsing by Keyword "density functional theory"

Browsing by Keyword "density functional theory"

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