Literature DB >> 17534476

Multiconfigurational quantum chemical methods for molecular systems containing actinides.

Laura Gagliardi1, Björn O Roos.   

Abstract

Recent advances in computational actinide chemistry are reported in this tutorial review. Muticonfigurational quantum chemical methods have been employed to study the gas phase spectroscopy of small actinide molecules. Examples of actinide compounds studied in solution are also presented. Finally the multiple bond in the diuranium molecule and other diactinide compounds is described.

Entities:  

Year:  2007        PMID： 17534476     DOI： 10.1039/b601115m

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN： 0306-0012            Impact factor:   54.564


  4 in total

1.  Shape entropy's response to molecular ionization.

Authors:  K Pineda-Urbina; R D Guerrero; A Reyes; Z Gómez-Sandoval; R Flores-Moreno
Journal:  J Mol Model       Date:  2013-01-06       Impact factor: 1.810

Review 2.  Copper active sites in biology.

Authors:  Edward I Solomon; David E Heppner; Esther M Johnston; Jake W Ginsbach; Jordi Cirera; Munzarin Qayyum; Matthew T Kieber-Emmons; Christian H Kjaergaard; Ryan G Hadt; Li Tian
Journal:  Chem Rev       Date:  2014-03-03       Impact factor: 60.622

3.  Actinide covalency measured by pulsed electron paramagnetic resonance spectroscopy.

Authors:  Alasdair Formanuik; Ana-Maria Ariciu; Fabrizio Ortu; Reece Beekmeyer; Andrew Kerridge; Floriana Tuna; Eric J L McInnes; David P Mills
Journal:  Nat Chem       Date:  2016-12-26       Impact factor: 24.427

4.  Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.

Authors:  Stefan M Huber; Mehmed Z Ertem; Francesco Aquilante; Laura Gagliardi; William B Tolman; Christopher J Cramer
Journal:  Chemistry       Date:  2009       Impact factor: 5.236
  4 in total

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