Flament JP - Search Results

1

Profiling the active site of a copper enzyme through its far-infrared fingerprint.

Marboutin L, Petitjean H, Xerri B, Vita N, Dupeyrat F, Flament JP, Berthomieu D, Berthomieu C. Marboutin L, et al. Among authors: flament jp. Angew Chem Int Ed Engl. 2011 Aug 22;50(35):8062-6. doi: 10.1002/anie.201102014. Epub 2011 Jul 12. Angew Chem Int Ed Engl. 2011. PMID: 21751310

2

Vibrational modeling of copper-histamine complexes: metal-ligand IR modes investigation.

Xerri B, Flament JP, Petitjean H, Berthomieu C, Berthomieu D. Xerri B, et al. Among authors: flament jp. J Phys Chem B. 2009 Nov 12;113(45):15119-27. doi: 10.1021/jp905917z. J Phys Chem B. 2009. PMID: 19831393

3

Fast vibrational analysis of molecular systems.

Petitjean H, Giard A, Flament JP, Berthomieu C, Berthomieu D. Petitjean H, et al. Among authors: flament jp. J Comput Chem. 2024 Oct 30;45(28):2374-2382. doi: 10.1002/jcc.27450. Epub 2024 Jun 22. J Comput Chem. 2024. PMID: 39222372 Review.

4

Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent.

Réal F, Trumm M, Vallet V, Schimmelpfennig B, Masella M, Flament JP. Réal F, et al. Among authors: flament jp. J Phys Chem B. 2010 Dec 9;114(48):15913-24. doi: 10.1021/jp108061s. Epub 2010 Nov 11. J Phys Chem B. 2010. PMID: 21070066

5

Effects of the first hydration sphere and the bulk solvent on the spectra of the f(2) isoelectronic actinide compounds: U(4+), NpO(2)(+), and PuO(2)(2+).

Danilo C, Vallet V, Flament JP, Wahlgren U. Danilo C, et al. Among authors: flament jp. Phys Chem Chem Phys. 2010 Feb 7;12(5):1116-30. doi: 10.1039/b914222c. Epub 2009 Dec 7. Phys Chem Chem Phys. 2010. PMID: 20094676

6

Multiconfiguration Dirac-Hartree-Fock adjusted energy-consistent pseudopotential for uranium: spin-orbit configuration interaction and Fock-space coupled-cluster study of U4+ and U5+.

Weigand A, Cao X, Vallet V, Flament JP, Dolg M. Weigand A, et al. Among authors: flament jp. J Phys Chem A. 2009 Oct 29;113(43):11509-16. doi: 10.1021/jp902693b. J Phys Chem A. 2009. PMID: 19601603

7

An ab initio theoretical study of the electronic structure of UO2(+) and [UO2(CO3)3]5-.

Ruipérez F, Danilo C, Réal F, Flament JP, Vallet V, Wahlgren U. Ruipérez F, et al. Among authors: flament jp. J Phys Chem A. 2009 Feb 26;113(8):1420-8. doi: 10.1021/jp809108h. Epub 2009 Jan 30. J Phys Chem A. 2009. PMID: 19182969

8

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory.

Desmarais JK, Flament JP, Erba A. Desmarais JK, et al. Among authors: flament jp. J Phys Chem Lett. 2019 Jul 5;10(13):3580-3585. doi: 10.1021/acs.jpclett.9b01401. Epub 2019 Jun 14. J Phys Chem Lett. 2019. PMID: 31188603 Free article.

9

Ab initio study of a Bi3+ impurity in Cs2NaYCl6 and Y2O3: comparison of perturbative and variational electron correlation methods.

Réal F, Vallet V, Flament JP, Schamps J. Réal F, et al. Among authors: flament jp. J Chem Phys. 2006 Nov 7;125(17):174709. doi: 10.1063/1.2361293. J Chem Phys. 2006. PMID: 17100463

10

Ab initio embedded cluster study of the excitation spectrum and Stokes shifts of Bi3+-doped Y2O3.

Réal F, Vallet V, Flament JP, Schamps J. Réal F, et al. Among authors: flament jp. J Chem Phys. 2007 Sep 14;127(10):104705. doi: 10.1063/1.2768532. J Chem Phys. 2007. PMID: 17867767

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