Computational Chemistry
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- 2007
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Mark
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
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- Contribution to journal › Article
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Mark
Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(32). p.8013-8019(
- Contribution to journal › Article
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Mark
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387(
- Contribution to journal › Article
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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
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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p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure
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- Contribution to journal › Article
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Electrostatics in macromolecular solutions
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- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Surface forces at restricted equilibrium, in solutions containing finite or infinite semiflexible polymers
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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
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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