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- 2006
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Mark
Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
(
- Contribution to journal › Article
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Mark
Structures of the high-valent metal-ion haem-oxygen intermediates in peroxidases, oxygenases and catalases
(
- Contribution to journal › Scientific review
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Mark
Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac-2, Th-2, Pa-2, and U-2
(
- Contribution to journal › Article
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Mark
Spectral and density functional studies on the absorbance and fluorescence spectra of 2-R-5-phenyl-1,3,4-oxadiazoles and their conjugate acids
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(28). p.8750-8757(
- Contribution to journal › Article
-
Mark
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
(
- Contribution to journal › Article
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Mark
Iron-sulfur clusters: Why iron?
(
- Contribution to journal › Article
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Mark
Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model
(
- 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
-
Mark
Theoretical Reflections of Solvation in Polar Media
2006)(
- Thesis › Doctoral thesis (compilation)
- 2005
-
Mark
Quantum mechanical free energy barrier for an enzymatic reaction
(
- Contribution to journal › Article