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000201268 1001_ $$0P:(DE-HGF)0$$aLupieri, Paola$$b0
000201268 245__ $$aSpectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations
000201268 260__ $$aWashington, DC$$bAmerican Chemical Society (ACS)$$c2010
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000201268 520__ $$aWe present Car-Parrinello and Car-Parrinello/molecular mechanics simulations of the structural, vibrational, and electronic properties of formaldehyde in water. The calculatedproperties of the molecule reproduce experimental values and previous calculations. The n->π* excitation energy, calculated with TDDFT and CASPT2, agrees with experimental data.In particular, it shows a blue shift on going from the gas phase to aqueous solution. Temperature and wave function polarization contributions have been disentangled.
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000201268 7001_ $$0P:(DE-Juel1)146009$$aIppoliti, Emiliano$$b1$$ufzj
000201268 7001_ $$0P:(DE-HGF)0$$aAltoè, Piero$$b2
000201268 7001_ $$0P:(DE-HGF)0$$aGaravelli, Marco$$b3
000201268 7001_ $$0P:(DE-HGF)0$$aMwalaba, M.$$b4
000201268 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$eCorresponding Author$$ufzj
000201268 773__ $$0PERI:(DE-600)2166976-4$$a10.1021/ct100384f$$gVol. 6, no. 11, p. 3403 - 3409$$n11$$p3403 - 3409$$tJournal of chemical theory and computation$$v6$$x1549-9626$$y2010
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