Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials von De Angelis, Filippo, Di Valentin, Cristiana, Fantacci, Simona, Vittadini, Andrea, Selloni, Annabella

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Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO2 Surfaces: A DFT+U Investigation von rer, Daniel, Vittadini, Andrea

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Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases von Barone, Vincenzo, Casarin, Maurizio, Forrer, Daniel, Pavone, Michele, Sambi, Mauro, Vittadini, Andrea

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Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review von Vittadini, Andrea, Casarin, Maurizio, Selloni, Annabella

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On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation von Glisenti, Antonella, Vittadini, Andrea

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Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001):  Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction von Gong, Xue-Qing, Selloni, Annabella, Vittadini, Andrea

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Structure and Stability of TiO2-B Surfaces: A Density Functional Study von Vittadini, Andrea, Casarin, Maurizio, Selloni, Annabella

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Electronic structures of CuTPP and CuTPP(F) complexes. A combined experimental and theoretical study I von Mangione, Giulia, Carlotto, Silvia, Sambi, Mauro, Ligorio, Giovanni, Timpel, Melanie, Vittadini, Andrea, Nardi, Marco Vittorio, Casarin, Maurizio

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Stereoselective Photopolymerization of Tetraphenylporphyrin Derivatives on Ag(110) at the Sub-Monolayer Level von Basagni, Andrea, Colazzo, Luciano, Sedona, Francesco, DiMarino, Marco, Carofiglio, Tommaso, Lubian, Elisa, Forrer, Daniel, Vittadini, Andrea, Casarin, Maurizio, Verdini, Alberto, Cossaro, Albano, Floreano, Luca, Sambi, Mauro

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A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc von Carlotto, Silvia, Sambi, Mauro, Sedona, Francesco, Vittadini, Andrea, Casarin, Maurizio

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Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO[sub.2] Surfaces: A DFT+U Investigation von Forrer, Daniel, Vittadini, Andrea

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A DFT-D2 study of formic acid adsorption at smectite edges based on pyrophyllite models von Forrer, Daniel, Vittadini, Andrea

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Electronic properties of tetrakis(pentafluorophenyl)porphyrin von Nardi, Marco, Verucchi, Roberto, Aversa, Lucrezia, Casarin, Maurizio, Vittadini, Andrea, Mahne, Nicola, Giglia, Angelo, Nannarone, Stefano, Iannotta, Salvatore

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In-Depth Study of ZnS Nanoparticle Surface Properties with a Combined Experimental and Theoretical Approach von Dengo, Nicola, Vittadini, Andrea, Natile, Marta Maria, Gross, Silvia

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Magnetic Properties and Vapochromic Reversible Guest-Induced Transformation in a Bispyrazolato Copper(II) Polymer: an Experimental and Dispersion-Corrected Density Functional Theor... von Bencini, Alessandro, Casarin, Maurizio, Forrer, Daniel, Franco, Lorenzo, Garau, Federica, Masciocchi, Norberto, Pandolfo, Luciano, Pettinari, Claudio, Ruzzi, Marco, Vittadini, Andrea

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DFT modelling of the NO reduction process at the Cu-doped SrTiO3(1 0 0) stepped surface von Carlotto, Silvia, Vittadini, Andrea, Casarin, Maurizio

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DFT modelling of the CO-NO redox reaction at Cu-doped SrTiO3(1 0 0) stepped surface: CO oxidation at lattice O ions von Carlotto, Silvia, Vittadini, Andrea, Casarin, Maurizio

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Ultrathin TiO2 Films on (1×2)-Pt(110): a LEED, Photoemission, STM, and Theoretical Investigation von Agnoli, Stefano, Orzali, Tommaso, Sambi, Mauro, Vittadini, Andrea, Casarin, Maurizio, Granozzi, Gaetano

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2D vs. 3D titanium dioxide: Role of dispersion interactions von Forrer, Daniel, Vittadini, Andrea

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Catalytic Mechanisms of NO Reduction in a CO–NO Atmosphere at Co- and Cu-Doped SrTiO3(100) Surfaces von Carlotto, Silvia, Natile, Marta Maria, Glisenti, Antonella, Vittadini, Andrea

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