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Items: 1 to 20 of 25

1.

Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study.

Farouil L, Alary F, Bedel-Pereira E, Heully JL.

J Phys Chem A. 2018 Aug 16;122(32):6532-6545. doi: 10.1021/acs.jpca.8b03814. Epub 2018 Aug 2.

PMID:
30025204
2.

Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry.

Soupart A, Alary F, Heully JL, Elliott PIP, Dixon IM.

Inorg Chem. 2018 Mar 19;57(6):3192-3196. doi: 10.1021/acs.inorgchem.7b03229. Epub 2018 Mar 6.

PMID:
29509005
3.

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study.

Talotta F, Heully JL, Alary F, Dixon IM, González L, Boggio-Pasqua M.

J Chem Theory Comput. 2017 Dec 12;13(12):6120-6130. doi: 10.1021/acs.jctc.7b00982. Epub 2017 Nov 28.

PMID:
29136470
4.

Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(ii) tris(bidentate) complexes.

Dixon IM, Heully JL, Alary F, Elliott PIP.

Phys Chem Chem Phys. 2017 Oct 18;19(40):27765-27778. doi: 10.1039/c7cp05532c.

PMID:
28990034
5.

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.

6.

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
7.

Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes.

Dixon IM, Boissard G, Whyte H, Alary F, Heully JL.

Inorg Chem. 2016 Jun 6;55(11):5089-91. doi: 10.1021/acs.inorgchem.6b00223. Epub 2016 May 26.

PMID:
27228301
8.

Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study.

Göttle AJ, Alary F, Boggio-Pasqua M, Dixon IM, Heully JL, Bahreman A, Askes SH, Bonnet S.

Inorg Chem. 2016 May 2;55(9):4448-56. doi: 10.1021/acs.inorgchem.6b00268. Epub 2016 Apr 7.

PMID:
27054312
9.

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
10.

Reversing the relative 3MLCT-3MC order in Fe(ii) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(ii) complexes.

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

Dalton Trans. 2015 Aug 14;44(30):13498-503. doi: 10.1039/c5dt01214g.

PMID:
26079874
11.

Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory.

Göttle AJ, Alary F, Dixon IM, Heully JL, Boggio-Pasqua M.

Inorg Chem. 2014 Jul 7;53(13):6752-60. doi: 10.1021/ic500546q. Epub 2014 Jun 16.

PMID:
24932513
12.

Phosphoryl group as a strong σ-donor anionic phosphine-type ligand: a combined experimental and theoretical study on long-lived room temperature luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ complex.

Lebon E, Sylvain R, Piau RE, Lanthony C, Pilmé J, Sutra P, Boggio-Pasqua M, Heully JL, Alary F, Juris A, Igau A.

Inorg Chem. 2014 Feb 17;53(4):1946-8. doi: 10.1021/ic4028496. Epub 2014 Jan 28.

PMID:
24471922
13.

The (N4C2)2- donor set as promising motif for bis(tridentate) iron(II) photoactive compounds.

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

Inorg Chem. 2013 Dec 2;52(23):13369-74. doi: 10.1021/ic402453p. Epub 2013 Nov 18.

PMID:
24246039
14.

Theoretical investigation of phosphinidene oxide polypyridine ruthenium(II) complexes: toward the design of a new class of photochromic compounds.

Vieuxmaire OP, Piau RE, Alary F, Heully JL, Sutra P, Igau A, Boggio-Pasqua M.

J Phys Chem A. 2013 Dec 5;117(48):12821-30. doi: 10.1021/jp408898n. Epub 2013 Nov 22.

PMID:
24205941
15.

Synthesis and characterization of new thiazolidinones containing coumarin moieties and their antibacterial and antioxidant activities.

Hamdi N, Al-Ayed AS, Ben Said R, Fabienne A.

Molecules. 2012 Aug 3;17(8):9321-34. doi: 10.3390/molecules17089321.

16.

Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?

Lebon E, Bastin S, Sutra P, Vendier L, Piau RE, Dixon IM, Boggio-Pasqua M, Alary F, Heully JL, Igau A, Juris A.

Chem Commun (Camb). 2012 Jan 18;48(5):741-3. doi: 10.1039/c1cc15737j. Epub 2011 Nov 28.

PMID:
22121501
17.

Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.

Göttle AJ, Dixon IM, Alary F, Heully JL, Boggio-Pasqua M.

J Am Chem Soc. 2011 Jun 22;133(24):9172-4. doi: 10.1021/ja201625b. Epub 2011 May 27.

PMID:
21604806
18.

Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.

Dixon IM, Alary F, Heully JL.

Dalton Trans. 2010 Dec 7;39(45):10959-66. doi: 10.1039/c0dt00563k. Epub 2010 Oct 19.

PMID:
20957260
19.

Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3).

Guillon T, Boggio-Pasqua M, Alary F, Heully JL, Lebon E, Sutra P, Igau A.

Inorg Chem. 2010 Oct 4;49(19):8862-72. doi: 10.1021/ic1009863.

PMID:
20812691
20.

Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).

Heully JL, Alary F, Boggio-Pasqua M.

J Chem Phys. 2009 Nov 14;131(18):184308. doi: 10.1063/1.3254196.

PMID:
19916605

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