A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2

Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective

(2013) Mariachiara Pastore et al.   Journal of Physical Chemistry Letters

Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation

(2012) Edoardo Mosconi et al.   Journal of Physical Chemistry C

Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment

(2012) Chiara Anselmi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Design of Dye Acceptors for Photovoltaics from First-Principles Calculations

(2011) Sheng Meng et al.   Journal of Physical Chemistry C

Mixed Dissociative and Molecular Water Adsorption on Anatase TiO2(101)

(2011) L. E. Walle et al.   Journal of Physical Chemistry C

Computational modelling of TiO2surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination

(2011) Mariachiara Pastore et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct vs. indirect injection mechanisms in perylene dye-sensitized solar cells: A DFT/TDDFT investigation

(2010) Filippo De Angelis   CHEMICAL PHYSICS LETTERS

Electronic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations

(2010) Natalia Martsinovich et al.   Journal of Physical Chemistry C

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO[sub 2](101)

(2009) Hongzhi Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)

(2009) Ulrich Aschauer et al.   Journal of Physical Chemistry C

Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile

(2009) Hongzhi Cheng et al.   PHYSICAL REVIEW B

Evidence for the Predominance of Subsurface Defects on Reduced AnataseTiO2(101)

(2009) Yunbin He et al.   PHYSICAL REVIEW LETTERS