Cantrel L - Search Results

1

A theoretical study of the H-abstraction reactions from HOI by moist air radiolytic products (H, OH, and O (3P)) and iodine atoms (2P(3/2)).

Hammaecher C, Canneaux S, Louis F, Cantrel L. Hammaecher C, et al. Among authors: cantrel l. J Phys Chem A. 2011 Jun 23;115(24):6664-74. doi: 10.1021/jp202760u. Epub 2011 May 27. J Phys Chem A. 2011. PMID: 21618988

2

Theoretical study of the gas-phase reactions of iodine atoms ((2)P(3/2)) with H(2), H(2)O, HI, and OH.

Canneaux S, Xerri B, Louis F, Cantrel L. Canneaux S, et al. Among authors: cantrel l. J Phys Chem A. 2010 Sep 2;114(34):9270-88. doi: 10.1021/jp104163t. J Phys Chem A. 2010. PMID: 20672845

3

Thermodynamic properties of gaseous ruthenium species.

Miradji F, Souvi S, Cantrel L, Louis F, Vallet V. Miradji F, et al. Among authors: cantrel l. J Phys Chem A. 2015 May 21;119(20):4961-71. doi: 10.1021/acs.jpca.5b01645. Epub 2015 May 6. J Phys Chem A. 2015. PMID: 25905631

4

Gas-Phase Reactivity of Cesium-Containing Species by Quantum Chemistry.

Šulková K, Cantrel L, Louis F. Šulková K, et al. Among authors: cantrel l. J Phys Chem A. 2015 Sep 3;119(35):9373-84. doi: 10.1021/acs.jpca.5b05548. Epub 2015 Aug 19. J Phys Chem A. 2015. PMID: 26237575

5

Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions.

Miradji F, Virot F, Souvi S, Cantrel L, Louis F, Vallet V. Miradji F, et al. Among authors: cantrel l. J Phys Chem A. 2016 Feb 4;120(4):606-14. doi: 10.1021/acs.jpca.5b11142. Epub 2016 Jan 20. J Phys Chem A. 2016. PMID: 26789932

6

A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals.

Khanniche S, Louis F, Cantrel L, Černušák I. Khanniche S, et al. Among authors: cantrel l. J Phys Chem A. 2016 Mar 17;120(10):1737-49. doi: 10.1021/acs.jpca.6b00047. Epub 2016 Mar 3. J Phys Chem A. 2016. PMID: 26908233

7

Microhydration of caesium metaborate: structural and thermochemical properties of CsBO₂ + n H₂O (n = 1-4) aggregates.

Khiri D, Vandeputte R, Taamalli S, Cantrel L, Louis F. Khiri D, et al. Among authors: cantrel l. J Mol Model. 2019 Jul 1;25(7):207. doi: 10.1007/s00894-019-4094-4. J Mol Model. 2019. PMID: 31264083

8

Theoretical study of plutonium(IV) complexes formed within the PUREX process: a proposal of a plutonium surrogate in fire conditions.

Šulka M, Cantrel L, Vallet V. Šulka M, et al. Among authors: cantrel l. J Phys Chem A. 2014 Oct 30;118(43):10073-80. doi: 10.1021/jp507684f. Epub 2014 Oct 21. J Phys Chem A. 2014. PMID: 25290588

9

Facing the challenge of predicting the standard formation enthalpies of n-butyl-phosphate species with ab initio methods.

Saab M, Réal F, Šulka M, Cantrel L, Virot F, Vallet V. Saab M, et al. Among authors: cantrel l. J Chem Phys. 2017 Jun 28;146(24):244312. doi: 10.1063/1.4986953. J Chem Phys. 2017. PMID: 28668071

10

Microhydration of caesium compounds: Cs, CsOH, CsI and Cs₂I₂ complexes with one to three H₂O molecules of nuclear safety interest.

Sudolská M, Cantrel L, Cernušák I. Sudolská M, et al. Among authors: cantrel l. J Mol Model. 2014 Apr;20(4):2218. doi: 10.1007/s00894-014-2218-4. Epub 2014 Apr 9. J Mol Model. 2014. PMID: 24715048

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