Computational Chemistry
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- 2006
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Mark
Density functional theory for flexible and semiflexible polymers of infinite length
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- Contribution to journal › Article
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A theoretical study of the solvent shift to the n -> pi* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
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- Contribution to journal › Article
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pi* -> n fluorescence transition in formaldehyde in aqueous solution: A combined quantum chemical statistical mechanical study
2006) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 110(5). p.1934-1942(
- Contribution to journal › Article
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Mark
A theoretical study of singlet low-energy excited states of the benzene dimer
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- Contribution to journal › Article
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The lowest-lying doublet electronic states of CoC - A theoretical study
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- Contribution to journal › Article
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On the complexation of proteins and polyelectrolytes
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- Contribution to journal › Article
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Interpretation of EXAFS spectra for sitting-atop complexes with the help of computational methods
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- Contribution to journal › Article
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Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
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- Contribution to journal › Article
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The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
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- Contribution to journal › Article
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Polyelectrolyte mediated forces between macromolecules
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- Contribution to journal › Scientific review