Computational Chemistry
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- 2007
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Mark
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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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
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
Reaching the maximum multiplicity of the covalent chemical bond
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- Contribution to journal › Article
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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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Dynamics of water molecules in the active-site cavity of human cytochromes P450
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- Contribution to journal › Article
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Formation of ferroelectric domains observed in simulation of droplets of dipolar particles
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- Contribution to journal › Article
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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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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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Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
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- Contribution to journal › Article