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- 2006
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Mark
DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals
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- Contribution to journal › Article
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Mark
Structure of Tetrafluorocyclopropane, Hexafluorocyclobutene, Octofluorocyclopentene, and Related Perfluoroalkene Radical Anions Revealed by ESR Spectroscopic and Computational Studies
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(19). p.6307-6323(
- Contribution to journal › Article
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Mark
Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
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- Contribution to journal › Article
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Mark
Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
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- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Quantum Chemical Study of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals
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- Contribution to journal › Article
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Mark
Photochemistry of bromofluorobenzenes
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(22). p.7045-7056(
- Contribution to journal › Article
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Mark
Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation Processes on BiMoOx
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- Contribution to journal › Article
- 2005
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Mark
Calculated Structural and Electronic Interactions of a Titanium Dioxide Nanocrystal Sensitized with the Ruthenium Dye N3
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- Contribution to journal › Article
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Mark
Anchor Group Influence on Molecule-Metal Oxide Interfaces: Periodic Hybrid DFT Study of Pyridine Bound to TiO2 via Carboxylic and Phosphonic Acid
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- Contribution to journal › Letter
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Mark
Phosphonic Acid Adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations
(
- Contribution to journal › Article