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Items: 1 to 50 of 59

1.

Heteroarylcarbene-Arylnitrene Radical Cation Isomerizations.

Bégué D, Dargelos A, Braybrook C, Wentrup C.

J Phys Chem A. 2019 Mar 14;123(10):2073-2079. doi: 10.1021/acs.jpca.9b00309. Epub 2019 Feb 28.

PMID:
30791685
2.

Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole.

Bégué D, Dargelos A, Braybrook C, Wentrup C.

J Phys Chem A. 2019 Feb 21;123(7):1410-1422. doi: 10.1021/acs.jpca.8b11858. Epub 2019 Feb 11.

PMID:
30689388
3.

Phenylnitrene Radical Cation Rearrangements.

Bégué D, Dargelos A, Wentrup C.

J Phys Chem A. 2018 Nov 1;122(43):8490-8496. doi: 10.1021/acs.jpca.8b08480. Epub 2018 Oct 18.

PMID:
30296825
4.

Triplet States of Tetrazoles, Nitrenes, and Carbenes from Matrix Photolysis of Tetrazoles, and Phenylcyanamide as a Source of Phenylnitrene.

Abe M, Bégué D, Silva HS, Dargelos A, Wentrup C.

J Phys Chem A. 2018 Sep 20;122(37):7276-7283. doi: 10.1021/acs.jpca.8b06960. Epub 2018 Sep 6.

PMID:
30160116
5.

TMEM41B is a novel regulator of autophagy and lipid mobilization.

Moretti F, Bergman P, Dodgson S, Marcellin D, Claerr I, Goodwin JM, DeJesus R, Kang Z, Antczak C, Begue D, Bonenfant D, Graff A, Genoud C, Reece-Hoyes JS, Russ C, Yang Z, Hoffman GR, Mueller M, Murphy LO, Xavier RJ, Nyfeler B.

EMBO Rep. 2018 Sep;19(9). pii: e45889. doi: 10.15252/embr.201845889. Epub 2018 Aug 20.

PMID:
30126924
6.

Trimethylsilylnitrene and Its Surprising Rearrangement to N-(Dimethylsilyl)methanimine via Silaziridine and Silaazomethine Ylide.

Wentrup C, Lüerssen H, Silva HS, Dargelos A, Bégué D.

Chemistry. 2018 Sep 25;24(54):14547-14553. doi: 10.1002/chem.201803245. Epub 2018 Aug 31.

PMID:
30040164
7.

Sulfamoyl nitrenes: singlet or triplet ground state?

Lu Y, Li H, Abe M, Bégué D, Wan H, Deng G, Xu J, Liu K, Zeng X.

Chem Commun (Camb). 2018 Jun 12;54(48):6136-6139. doi: 10.1039/c8cc03278e.

PMID:
29808849
8.

Direct Observation of an Imidoylnitrene: Photochemical Formation of PhC(=NMe)-N and Me-N from 1-Methyl-5-phenyltetrazole.

Abe M, Bégué D, Santos-Silva H, Dargelos A, Wentrup C.

Angew Chem Int Ed Engl. 2018 Mar 12;57(12):3212-3216. doi: 10.1002/anie.201712689. Epub 2018 Feb 21.

PMID:
29390171
9.

Fast Heavy-Atom Tunneling in Trifluoroacetyl Nitrene.

Wu Z, Feng R, Li H, Xu J, Deng G, Abe M, Bégué D, Liu K, Zeng X.

Angew Chem Int Ed Engl. 2017 Dec 4;56(49):15672-15676. doi: 10.1002/anie.201710307. Epub 2017 Nov 8.

PMID:
29063647
10.

Imidoylnitrenes R'C(═NR)-N, Nitrile Imines, 1H-Diazirines, and Carbodiimides: Interconversions and Rearrangements, Structures, and Energies at DFT and CASPT2 Levels of Theory.

Bégué D, Santos-Silva H, Dargelos A, Wentrup C.

J Phys Chem A. 2017 Nov 2;121(43):8227-8235. doi: 10.1021/acs.jpca.7b08445. Epub 2017 Oct 19.

PMID:
28982241
11.

Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds.

Guevara Level P, Santos Silva H, Spillebout F, Michaelian KH, Shaw JM, Baraille I, Bégué D.

J Phys Chem A. 2017 Sep 28;121(38):7205-7218. doi: 10.1021/acs.jpca.7b03903. Epub 2017 Sep 18.

PMID:
28866884
12.

Iminocyclohexadienylidenes: Carbenes or Diradicals? The Hetero-Wolff Rearrangement of Benzotriazoles to Cyanocyclopentadienes and 1H-Benzo[b]azirines.

Bégué D, Santos-Silva H, Dargelos A, Wentrup C.

J Phys Chem A. 2017 Aug 17;121(32):5998-6003. doi: 10.1021/acs.jpca.7b05325. Epub 2017 Aug 2.

PMID:
28718288
13.

A-VCI: A flexible method to efficiently compute vibrational spectra.

Odunlami M, Le Bris V, Bégué D, Baraille I, Coulaud O.

J Chem Phys. 2017 Jun 7;146(21):214108. doi: 10.1063/1.4984266.

14.

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.

Garnier R, Odunlami M, Le Bris V, Bégué D, Baraille I, Coulaud O.

J Chem Phys. 2016 May 28;144(20):204123. doi: 10.1063/1.4952414.

PMID:
27250295
15.

Direct Observation of Carbamoylnitrenes.

Li H, Wan H, Wu Z, Li D, Bégué D, Wentrup C, Zeng X.

Chemistry. 2016 Jun 1;22(23):7856-62. doi: 10.1002/chem.201600824. Epub 2016 Apr 23.

PMID:
27105905
16.

Sterically controlled azomethine ylide cycloaddition polymerization of phenyl-C61-butyric acid methyl ester.

Stephen M, Ramanitra HH, Santos Silva H, Dowland S, Bégué D, Genevičius K, Arlauskas K, Juška G, Morse GE, Distler A, Hiorns RC.

Chem Commun (Camb). 2016 May 4;52(36):6107-10. doi: 10.1039/c6cc01380e. Epub 2016 Apr 12.

PMID:
27066898
17.

Concentration dependent refractive index of CO2/CH4 mixture in gaseous and supercritical phase.

Giraudet C, Marlin L, Bégué D, Croccolo F, Bataller H.

J Chem Phys. 2016 Apr 7;144(13):134304. doi: 10.1063/1.4944984.

PMID:
27059567
18.

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations.

Delcroix P, Pagliai M, Cardini G, Bégué D, Hanoune B.

J Phys Chem A. 2015 Sep 24;119(38):9785-93. doi: 10.1021/acs.jpca.5b06293.

PMID:
26352865
19.

Bond-shift isomers: the co-existence of allenic and propargylic phenylnitrile imines.

Nunes CM, Reva I, Fausto R, Bégué D, Wentrup C.

Chem Commun (Camb). 2015 Oct 11;51(79):14712-5. doi: 10.1039/c5cc03518j.

PMID:
26244172
20.

Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.

Erieau-Peyrard L, Coiffier C, Bordat P, Bégué D, Chierici S, Pinet S, Gosse I, Baraille I, Brown R.

Phys Chem Chem Phys. 2015 Feb 14;17(6):4168-74. doi: 10.1039/c4cp05215c.

PMID:
25564246
21.

Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.

Benidar A, Bégué D, Richter F, Pouchan C, Lahcini M, Guillemin JC.

Chemphyschem. 2015 Mar 16;16(4):848-54. doi: 10.1002/cphc.201402712. Epub 2014 Dec 30.

PMID:
25557420
22.

Structural and spectroscopic properties of methanediol in aqueous solutions from quantum chemistry calculations and ab initio molecular dynamics simulations.

Delcroix P, Pagliai M, Cardini G, Bégué D, Hanoune B.

J Phys Chem A. 2015 Jan 15;119(2):290-8. doi: 10.1021/jp510759r. Epub 2015 Jan 6.

PMID:
25531692
23.

Treatment for stable coronary artery disease: a network meta-analysis of cost-effectiveness studies.

Caruba T, Katsahian S, Schramm C, Charles Nelson A, Durieux P, Bégué D, Juillière Y, Dubourg O, Danchin N, Sabatier B.

PLoS One. 2014 Jun 4;9(6):e98371. doi: 10.1371/journal.pone.0098371. eCollection 2014.

24.

Nitrile ylides: allenic and propargylic structures from pyrazinylnitrenes. Experimental and theoretical characterization.

Bégué D, Addicott C, Burgard R, Bednarek P, Guille E, Baraille I, Wentrup C.

J Org Chem. 2014 Mar 7;79(5):2148-55. doi: 10.1021/jo500002r. Epub 2014 Feb 20.

PMID:
24517550
25.

Carbenic nitrile imines: properties and reactivity.

Bégué D, Wentrup C.

J Org Chem. 2014 Feb 7;79(3):1418-26.

PMID:
24400935
26.
27.

Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: matrix infrared spectra and anharmonic frequency calculations.

Bégué D, Baraille I, Andersen HG, Wentrup C.

J Chem Phys. 2013 Oct 28;139(16):164314. doi: 10.1063/1.4826647.

PMID:
24182036
28.

[The creation of a Woman-Mother-Child center, like a new birth].

Bègue D, Somon C.

Soins Pediatr Pueric. 2013 May-Jun;(272):43-6. French.

PMID:
23789179
29.

Differences in the glycosylation of recombinant proteins expressed in HEK and CHO cells.

Croset A, Delafosse L, Gaudry JP, Arod C, Glez L, Losberger C, Begue D, Krstanovic A, Robert F, Vilbois F, Chevalet L, Antonsson B.

J Biotechnol. 2012 Oct 31;161(3):336-48. doi: 10.1016/j.jbiotec.2012.06.038. Epub 2012 Jul 16.

PMID:
22814405
30.

Nitrile imines: matrix isolation, IR spectra, structures, and rearrangement to carbodiimides.

Bégué D, Qiao GG, Wentrup C.

J Am Chem Soc. 2012 Mar 21;134(11):5339-50. doi: 10.1021/ja2118442. Epub 2012 Mar 9.

PMID:
22364289
31.

Concentration dependent refractive index of a binary mixture at high pressure.

Croccolo F, Arnaud MA, Bégué D, Bataller H.

J Chem Phys. 2011 Jul 21;135(3):034901. doi: 10.1063/1.3610368.

PMID:
21787022
32.

Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.

Bégué D, Labéguerie P, Zhang-Negrerie DY, Avramopoulos A, Serrano-Andrés L, Papadopoulos MG.

Phys Chem Chem Phys. 2010 Nov 7;12(41):13746-51. doi: 10.1039/c0cp00760a. Epub 2010 Sep 22.

PMID:
20859580
33.

On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.

Tassaing T, Garrain PA, Bégué D, Baraille I.

J Chem Phys. 2010 Jul 21;133(3):034103. doi: 10.1063/1.3457483.

PMID:
20649304
34.

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.

Bégué D, Baraille I, Garrain PA, Dargelos A, Tassaing T.

J Chem Phys. 2010 Jul 21;133(3):034102. doi: 10.1063/1.3457482.

PMID:
20649303
35.

Non-adherence with drug treatment after heart or lung transplantation in adults: a systematic review.

Korb-Savoldelli V, Sabatier B, Gillaizeau F, Guillemain R, Prognon P, Bégué D, Durieux P.

Patient Educ Couns. 2010 Nov;81(2):148-54. doi: 10.1016/j.pec.2010.04.013. Epub 2010 Jun 2.

PMID:
20627643
36.

Substitution of corticosteroid with everolimus after lung transplantation: a pediatric case report.

Caruba T, Brunie V, Bousseau V, Guillemain R, Prognon P, Bégué D, Sabatier B.

Pharm World Sci. 2010 Jun;32(3):347-9. doi: 10.1007/s11096-010-9376-y. Epub 2010 Mar 10.

PMID:
20217477
37.

Clinical outcomes of lung-transplant recipients treated by voriconazole and caspofungin combination in aspergillosis.

Thomas A, Korb V, Guillemain R, Caruba T, Boussaud V, Billaud E, Prognon P, Begué D, Sabatier B.

J Clin Pharm Ther. 2010 Feb;35(1):49-53. doi: 10.1111/j.1365-2710.2009.01061.x.

PMID:
20175811
38.

Chronology of prescribing error during the hospital stay and prediction of pharmacist's alerts overriding: a prospective analysis.

Caruba T, Colombet I, Gillaizeau F, Bruni V, Korb V, Prognon P, Bégué D, Durieux P, Sabatier B.

BMC Health Serv Res. 2010 Jan 12;10:13. doi: 10.1186/1472-6963-10-13.

39.

[Clinical and economical evaluation of bivalirudin during percutaneous coronary interventions].

Caruba T, Chaïb A, Danchin N, Rahal S, Bégué D, Durand E, Prognon P, Lafont A, Sabatier B.

Ann Cardiol Angeiol (Paris). 2010 Apr;59(2):72-8. doi: 10.1016/j.ancard.2009.07.003. Epub 2009 Aug 5. French.

PMID:
19962685
40.

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives.

Serrano-Andrés L, Avramopoulos A, Li J, Labéguerie P, Bégué D, Kellö V, Papadopoulos MG.

J Chem Phys. 2009 Oct 7;131(13):134312. doi: 10.1063/1.3238234.

PMID:
19814558
41.

Long-term effects of a multifaceted intervention to encourage the choice of the oral route for proton pump inhibitors: an interrupted time-series analysis.

Colombet I, Sabatier B, Gillaizeau F, Prognon P, Begué D, Durieux P.

Qual Saf Health Care. 2009 Jun;18(3):232-5. doi: 10.1136/qshc.2007.023887.

PMID:
19468008
42.

Electrostatic interaction schemes for evaluating the polarizability of silicon clusters.

Guillaume M, Champagne B, Bégué D, Pouchan C.

J Chem Phys. 2009 Apr 7;130(13):134715. doi: 10.1063/1.3104629.

PMID:
19355772
43.

Vinylphosphine-borane: synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations.

Khater B, Guillemin JC, Benidar A, Bégué D, Pouchan C.

J Chem Phys. 2008 Dec 14;129(22):224308. doi: 10.1063/1.3035902.

PMID:
19071917
44.

[Antibiotics given subcutaneously to elderly].

Robelet A, Caruba T, Corvol A, Bégué D, Gisselbrecht M, Saint-Jean O, Prognon P, Sabatier B.

Presse Med. 2009 Mar;38(3):366-76. doi: 10.1016/j.lpm.2008.07.018. Epub 2008 Nov 8. French.

PMID:
18996679
45.

A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.

Bégué D, Gohaud N, Pouchan C, Cassam-Chenaï P, Liévin J.

J Chem Phys. 2007 Oct 28;127(16):164115.

PMID:
17979327
46.

Vibrational spectra of cyclopentadienylphosphine: infrared and theoretical studies from DFT anharmonic potentials.

Benidar A, Guillemin JC, Bégué D, Pouchan C.

J Phys Chem A. 2007 Nov 1;111(43):10961-8. Epub 2007 Oct 6.

PMID:
17918917
47.
48.

Vibrational anharmonic calculations in solution: performance of various DFT approaches.

Begue D, Pouchan C.

J Comput Chem. 2007 Jun;28(8):1456-62.

PMID:
17334984
49.

[Medico economic analysis in first line chemotherapy in advanced lung cancer].

Joly AC, Austruy-Chalendard G, Camps S, Baud M, Nérot A, Bégué D, Chouaid C, Tilleul P.

Therapie. 2006 Mar-Apr;61(2):101-7. French.

PMID:
16886701
50.

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