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- 2008
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Mark
Computational Study of the Lowest Triplet State of Ruthenium Polypyridyl Complexes Used in Artificial Photosynthesis.
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(19). p.4470-4476(
- Contribution to journal › Article
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Mark
Bistridentate Ruthenium(II)polypyridyl-Type Complexes with Microsecond (MLCT)-M-3 State Lifetimes: Sensitizers for Rod-Like Molecular Arrays
(
- Contribution to journal › Article
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Mark
Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
(
- Contribution to journal › Article
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Mark
On the excited-state multi-dimensionality in cyanines
(
- Contribution to journal › Article
- 2007
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Mark
Cyclometallated iridium and platinum complexes with noninnocent ligands
(
- Contribution to journal › Article
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Mark
Dye-sensitization of the TiO2 rutile (110) surface by perylene dyes: Quantum-chemical periodic B3LYP computations
(
- Contribution to journal › Article
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Mark
Calculated optoelectronic properties of ruthenium tris-bipyridine dyes containing oligophenyleneethynylene rigid rod linkers in different chemical environments
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(8). p.1487-1497(
- Contribution to journal › Article
- 2006
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Mark
DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals
(
- Contribution to journal › Article
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Mark
Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
(
- 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
(
- 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
(
- 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
Electronic Coupling Calculations for Ultrafast Photoinduced Charge-Transfer Processes from Aromatic Adsorbates to TiO2 Nanocrystals
(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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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
Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation Processes on BiMoOx
(
- Contribution to journal › Article
- 2005
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Mark
Ultrafast Spacer Controlled Interfacial Electron Transfer: Comparison Between Experimental Data and Theory
(
- Contribution to journal › Published meeting abstract
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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
(
- Contribution to journal › Letter
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Mark
Density Functional Theory Study of NO Adsorbed in A-Zeolite
(
- Contribution to journal › Article
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Mark
Direct ESR Evidence for SH2 Type Reaction of a Methyl Radical with Methylsilane and Methylgermane in a Low Temperature Solid: a Deuterium Labelling Study
(
- 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