Computational Chemistry
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- 2007
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Mark
Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(42). p.10468-10477(
- Contribution to journal › Article
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Mark
Polyelectrolytes. Physicochemical Aspects and Biological Significance
2007) p.1-39(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
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- Contribution to journal › Article
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
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Mark
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
(
- Contribution to journal › Article
- 2006
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Mark
Carbon nanorings: A challenge to theoretical chemistry
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- Contribution to journal › Article
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Mark
A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
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- Contribution to journal › Article
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Mark
Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
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- Contribution to journal › Article
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Mark
Driving forces behind ion-ion correlations
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- Contribution to journal › Article
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Mark
Density functional theory for flexible and semiflexible polymers of infinite length
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- Contribution to journal › Article