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- 2007
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Mark
Planar or nonplanar: What is the structure of urea in aqueous solution?
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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
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- Contribution to journal › Article
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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
Effects of bulk inversion asymmetry and low interface symmetry on the optical properties of broken-gap heterostructures
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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
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
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- Contribution to journal › Article
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Mark
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
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- Contribution to journal › Article
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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
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
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- Contribution to journal › Article
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Mark
Dynamics of water molecules in the active-site cavity of human cytochromes P450
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- Contribution to journal › Article