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Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car-Parrinello and TDDFT/CASPT2

Paola Lupieri1, Emiliano Ippoliti1, Piero Altoè1

  • 1German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry "G. Ciamician", University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed

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