Computational Chemistry
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- 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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A simple correlation-corrected theory of systems described by screened Coulomb interactions
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- Contribution to journal › Article
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General transition-state force field for cytochrome p450 Hydroxylation
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- Contribution to journal › Article
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Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Contribution to journal › Article
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Ab initio characterization of C-5
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- Contribution to journal › Article
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Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
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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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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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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