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- 2008
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Mark
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
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- Contribution to journal › Article
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
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- Contribution to journal › Article
- 2007
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Mark
Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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- Contribution to journal › Article
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Mark
How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(39). p.9890-9900(
- Contribution to journal › Article
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Mark
Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
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- Contribution to journal › Article
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Mark
Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
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- Contribution to journal › Article
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Mark
Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210(
- Contribution to journal › Article
- 2005
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Mark
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
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- Contribution to journal › Article
- 2004
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Mark
The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(41). p.8624-8632(
- Contribution to journal › Article
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Mark
A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures
(
- Contribution to journal › Article