A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties-Reference-Cited by-同舟云学术

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties

Published:2006-10-28 Issue:16 Volume:125 Page:164515
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Brancato Giuseppe,Rega Nadia,Barone Vincenzo

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.2359723

Reference81 articles.

1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

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3. Theoretical Studies of Electronically Excited States of Molecular Systems Using Multiconfigurational Perturbation Theory

4. A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution

5. Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

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