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Items: 1 to 20 of 45

1.

Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex.

Cordones AA, Lee JH, Hong K, Cho H, Garg K, Boggio-Pasqua M, Rack JJ, Huse N, Schoenlein RW, Kim TK.

Nat Commun. 2018 May 18;9(1):1989. doi: 10.1038/s41467-018-04351-0.

2.

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
3.

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.

4.

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes.

Atkins AJ, Talotta F, Freitag L, Boggio-Pasqua M, González L.

J Chem Theory Comput. 2017 Sep 12;13(9):4123-4145. doi: 10.1021/acs.jctc.7b00379. Epub 2017 Aug 22.

PMID:
28787162
5.

Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities.

Jacquet M, Lafolet F, Cobo S, Loiseau F, Bakkar A, Boggio-Pasqua M, Saint-Aman E, Royal G.

Inorg Chem. 2017 Apr 17;56(8):4357-4368. doi: 10.1021/acs.inorgchem.6b02861. Epub 2017 Apr 3.

PMID:
28368594
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.

Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry.

Comby A, Beaulieu S, Boggio-Pasqua M, Descamps D, Légaré F, Nahon L, Petit S, Pons B, Fabre B, Mairesse Y, Blanchet V.

J Phys Chem Lett. 2016 Nov 17;7(22):4514-4519. Epub 2016 Oct 31.

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.

Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations.

Boggio-Pasqua M, Garavelli M.

J Phys Chem A. 2015 Jun 11;119(23):6024-32. doi: 10.1021/jp5118773. Epub 2015 Jan 28.

PMID:
25582806
12.

A multi-addressable switch based on the dimethyldihydropyrene photochrome with remarkable proton-triggered photo-opening efficiency.

Roldan D, Cobo S, Lafolet F, Vilà N, Bochot C, Bucher C, Saint-Aman E, Boggio-Pasqua M, Garavelli M, Royal G.

Chemistry. 2015 Jan 2;21(1):455-67. doi: 10.1002/chem.201404858. Epub 2014 Oct 30.

PMID:
25358895
13.

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
14.

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
15.

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
16.

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
17.

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
18.

A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.

Poisson L, Nandi D, Soep B, Hochlaf M, Boggio-Pasqua M, Mestdagh JM.

Phys Chem Chem Phys. 2014 Jan 14;16(2):581-7. doi: 10.1039/c3cp52923a.

PMID:
24196979
19.

Giant Ising-type magnetic anisotropy in trigonal bipyramidal Ni(II) complexes: experiment and theory.

Ruamps R, Maurice R, Batchelor L, Boggio-Pasqua M, Guillot R, Barra AL, Liu J, Bendeif el-E, Pillet S, Hill S, Mallah T, Guihéry N.

J Am Chem Soc. 2013 Feb 27;135(8):3017-26. doi: 10.1021/ja308146e. Epub 2013 Feb 15.

PMID:
23346898
20.

Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations.

Boggio-Pasqua M, Burmeister CF, Robb MA, Groenhof G.

Phys Chem Chem Phys. 2012 Jun 14;14(22):7912-28. doi: 10.1039/c2cp23628a. Epub 2012 Apr 26. Review.

PMID:
22534732

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