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Items: 6

1.

Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case.

Sanz García J, Maschietto F, Campetella M, Ciofini I.

J Phys Chem A. 2018 Jan 11;122(1):375-382. doi: 10.1021/acs.jpca.7b10033. Epub 2018 Jan 2.

PMID:
29232519
2.

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes.

García JS, Talotta F, Alary F, Dixon IM, Heully JL, Boggio-Pasqua M.

Molecules. 2017 Oct 6;22(10). pii: E1667. doi: 10.3390/molecules22101667.

3.

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

García JS, Alary F, Boggio-Pasqua M, Dixon IM, Heully JL.

J Mol Model. 2016 Nov;22(11):284. Epub 2016 Oct 29.

PMID:
27796786
4.

Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT.

Sanz García J, Alary F, Boggio-Pasqua M, Dixon IM, Malfant I, Heully JL.

Inorg Chem. 2015 Sep 8;54(17):8310-8. doi: 10.1021/acs.inorgchem.5b00998. Epub 2015 Aug 14.

PMID:
26274397
5.

Enantiomerization pathway and atropochiral stability of the BINAP ligand: a density functional theory study.

García JS, Lepetit C, Canac Y, Chauvin R, Boggio-Pasqua M.

Chem Asian J. 2014 Feb;9(2):462-5.

PMID:
25202766
6.

Computational analysis of the nature and strength of the supramolecular contacts involved in the binding of chloride anions by imidazolium-based cyclic receptors.

García JS, Rodríguez L, Gamez P, Robertazzi A.

J Phys Chem A. 2012 Sep 13;116(36):9110-5. doi: 10.1021/jp305457w. Epub 2012 Sep 4.

PMID:
22892014

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