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Items: 1 to 50 of 108

1.

Properties of the tetravalent actinide series in aqueous phase from a microscopic simulation self-consistent engine.

Acher E, Masella M, Vallet V, Réal F.

Phys Chem Chem Phys. 2020 Jan 14. doi: 10.1039/c9cp04912f. [Epub ahead of print]

PMID:
31932817
2.

Ion hydration free energies and water surface potential in water nano drops: The cluster pair approximation and the proton hydration Gibbs free energy in solution.

Houriez C, Réal F, Vallet V, Mautner M, Masella M.

J Chem Phys. 2019 Nov 7;151(17):174504. doi: 10.1063/1.5109777.

PMID:
31703526
3.

Accurate Predictions of Volatile Plutonium Thermodynamic Properties.

Kervazo S, Réal F, Virot F, Severo Pereira Gomes A, Vallet V.

Inorg Chem. 2019 Nov 4;58(21):14507-14521. doi: 10.1021/acs.inorgchem.9b02096. Epub 2019 Oct 14.

PMID:
31609604
4.

[Management of refractory ventricular tachycardia using stereotactic body radiotherapy].

Jumeau R, Bourhis J, Ozsahin M, Vallet V, Zeverino M, Moeckli R, Kinj R, Vozenin MC, Schwitter J, Herrera-Siklody C, Pascale P, Pruvot É.

Rev Med Suisse. 2019 May 22;15(652):1082-1086. French.

PMID:
31116523
5.

Lausanne checklist for safe stereotactic radiosurgery.

Tuleasca C, Zeverino M, Patin D, Marguet M, Lopes NR, Vallet V, Moeckli R, Levivier M.

Acta Neurochir (Wien). 2019 Apr;161(4):721-727. doi: 10.1007/s00701-019-03843-2. Epub 2019 Feb 21.

6.

Improving the description of solvent pairwise interactions using local solute/solvent three-body functions. The case of halides and carboxylates in aqueous environment.

Réal F, Vallet V, Masella M.

J Comput Chem. 2019 Apr 30;40(11):1209-1218. doi: 10.1002/jcc.25779. Epub 2019 Jan 31.

PMID:
30702761
7.

Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory.

Bouchafra Y, Shee A, Réal F, Vallet V, Severo Pereira Gomes A.

Phys Rev Lett. 2018 Dec 28;121(26):266001. doi: 10.1103/PhysRevLett.121.266001.

PMID:
30636145
8.

50-Gy Stereotactic Body Radiation Therapy to the Dominant Intraprostatic Nodule: Results From a Phase 1a/b Trial.

Herrera FG, Valerio M, Berthold D, Tawadros T, Meuwly JY, Vallet V, Baumgartner P, Thierry AC, De Bari B, Jichlinski P, Kandalaft L, Coukos G, Harari A, Bourhis J.

Int J Radiat Oncol Biol Phys. 2019 Feb 1;103(2):320-334. doi: 10.1016/j.ijrobp.2018.09.023. Epub 2018 Sep 27.

9.

Unraveling the Ground State and Excited State Structures and Dynamics of Hydrated Ce3+ Ions by Experiment and Theory.

Lindqvist-Reis P, Réal F, Janicki R, Vallet V.

Inorg Chem. 2018 Aug 20;57(16):10111-10121. doi: 10.1021/acs.inorgchem.8b01224. Epub 2018 Aug 9.

PMID:
30091594
10.

Rescue procedure for an electrical storm using robotic non-invasive cardiac radio-ablation.

Jumeau R, Ozsahin M, Schwitter J, Vallet V, Duclos F, Zeverino M, Moeckli R, Pruvot E, Bourhis J.

Radiother Oncol. 2018 Aug;128(2):189-191. doi: 10.1016/j.radonc.2018.04.025. Epub 2018 May 9.

PMID:
29753550
11.

Dosimetric evaluation of modern radiation therapy techniques for left breast in deep-inspiration breath-hold.

Koivumäki T, Fogliata A, Zeverino M, Boman E, Sierpowska J, Moeckli R, Vallet V, Cozzi L, Heikkilä J, Väänänen A, Vuolukka K, Sillanmäki S, Seppälä J.

Phys Med. 2018 Jan;45:82-87. doi: 10.1016/j.ejmp.2017.12.009. Epub 2017 Dec 19.

PMID:
29472095
12.

Protactinium and the intersection of actinide and transition metal chemistry.

Wilson RE, De Sio S, Vallet V.

Nat Commun. 2018 Feb 12;9(1):622. doi: 10.1038/s41467-018-02972-z.

13.

Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data.

Vallet V, Grenthe I.

Inorg Chem. 2017 Dec 18;56(24):15231-15240. doi: 10.1021/acs.inorgchem.7b02584. Epub 2017 Dec 1.

PMID:
29192779
14.

Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts.

Houriez C, Vallet V, Réal F, Meot-Ner Mautner M, Masella M.

J Chem Phys. 2017 Oct 28;147(16):161720. doi: 10.1063/1.4997996.

PMID:
29096445
15.

Aqueous chemistry of Ce(iv): estimations using actinide analogues.

Marsac R, Réal F, Banik NL, Pédrot M, Pourret O, Vallet V.

Dalton Trans. 2017 Oct 10;46(39):13553-13561. doi: 10.1039/c7dt02251d.

PMID:
28952626
16.

Linking Solution Structures and Energetics: Thorium Nitrate Complexes.

Skanthakumar S, Jin GB, Lin J, Vallet V, Soderholm L.

J Phys Chem B. 2017 Sep 14;121(36):8577-8584. doi: 10.1021/acs.jpcb.7b06567. Epub 2017 Aug 30.

PMID:
28817281
17.

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.

J Chem Phys. 2017 Jun 28;146(24):244312. doi: 10.1063/1.4986953.

PMID:
28668071
18.

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.

Boguslawski K, Réal F, Tecmer P, Duperrouzel C, Gomes AS, Legeza Ö, Ayers PW, Vallet V.

Phys Chem Chem Phys. 2017 Feb 8;19(6):4317-4329. doi: 10.1039/c6cp05429c.

PMID:
28116368
19.

Structural, dynamical, and transport properties of the hydrated halides: How do At(-) bulk properties compare with those of the other halides, from F(-) to I(-)?

Réal F, Gomes AS, Guerrero Martínez YO, Ayed T, Galland N, Masella M, Vallet V.

J Chem Phys. 2016 Mar 28;144(12):124513. doi: 10.1063/1.4944613.

PMID:
27036467
20.

Efficacy and safety of helical tomotherapy with daily image guidance in anal canal cancer patients.

De Bari B, Jumeau R, Bouchaab H, Vallet V, Matzinger O, Troussier I, Mirimanoff RO, Wagner AD, Hanhloser D, Bourhis J, Ozsahin EM.

Acta Oncol. 2016 Jun;55(6):767-73. doi: 10.3109/0284186X.2015.1120886. Epub 2016 Apr 1.

PMID:
27034083
21.

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.

J Phys Chem A. 2016 Feb 4;120(4):606-14. doi: 10.1021/acs.jpca.5b11142. Epub 2016 Jan 20.

PMID:
26789932
22.

First structural characterization of Pa(iv) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break.

Banik Nl, Vallet V, Réal F, Belmecheri RM, Schimmelpfennig B, Rothe J, Marsac R, Lindqvist-Reis P, Walther C, Denecke MA, Marquardt CM.

Dalton Trans. 2016 Jan 14;45(2):453-7. doi: 10.1039/c5dt03560k.

PMID:
26465740
24.

Thermodynamic properties of gaseous ruthenium species.

Miradji F, Souvi S, Cantrel L, Louis F, Vallet V.

J Phys Chem A. 2015 May 21;119(20):4961-71. doi: 10.1021/acs.jpca.5b01645. Epub 2015 May 6.

PMID:
25905631
25.

Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies.

Maurice R, Réal F, Gomes AS, Vallet V, Montavon G, Galland N.

J Chem Phys. 2015 Mar 7;142(9):094305. doi: 10.1063/1.4913738.

PMID:
25747079
26.

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.

J Phys Chem A. 2014 Oct 30;118(43):10073-80. doi: 10.1021/jp507684f. Epub 2014 Oct 21.

PMID:
25290588
27.

Alkali-metal ion coordination in uranyl(VI) poly-peroxide complexes in solution. Part 1: the Li⁺, Na⁺ and K⁺--peroxide-hydroxide systems.

Zanonato PL, Di Bernardo P, Vallet V, Szabó Z, Grenthe I.

Dalton Trans. 2015 Jan 28;44(4):1549-56. doi: 10.1039/c4dt02104e.

PMID:
25286234
28.

A metastatic relapse associated with hippocampal dose sparing after whole-brain radiotherapy.

Cosinschi A, Coskun M, Negretti L, Matzinger O, Jeanneret-Sozzi W, Vallet V, Moeckli R, Mirimanoff RO, Schiappacasse L, Ozsahin M, Bourhis J.

Acta Oncol. 2015 Nov;54(10):1824-6. doi: 10.3109/0284186X.2014.962664. Epub 2014 Oct 3. No abstract available.

PMID:
25279956
29.

IMRT credentialing for prospective trials using institutional virtual phantoms: results of a joint European Organization for the Research and Treatment of Cancer and Radiological Physics Center project.

Weber DC, Vallet V, Molineu A, Melidis C, Teglas V, Naudy S, Moeckli R, Followill DS, Hurkmans CW.

Radiat Oncol. 2014 May 29;9:123. doi: 10.1186/1748-717X-9-123.

30.

Time course of lewisite-induced skin lesions and inflammatory response in the SKH-1 hairless mouse model.

Nguon N, Cléry-Barraud C, Vallet V, Elbakdouri N, Wartelle J, Mouret S, Bertoni M, Dorandeu F, Boudry I.

Wound Repair Regen. 2014 Mar-Apr;22(2):272-80. doi: 10.1111/wrr.12147.

PMID:
24635178
31.

Electronic structure investigation of the evanescent AtO(+) ion.

Pereira Gomes AS, Réal F, Galland N, Angeli C, Cimiraglia R, Vallet V.

Phys Chem Chem Phys. 2014 May 28;16(20):9238-48. doi: 10.1039/c3cp55294b.

PMID:
24618746
32.

Activation of gas-phase uranyl: from an oxo to a nitrido complex.

Gong Y, Vallet V, Michelini Mdel C, Rios D, Gibson JK.

J Phys Chem A. 2014 Jan 9;118(1):325-30. doi: 10.1021/jp4113798. Epub 2013 Dec 27.

PMID:
24354492
33.

Revisiting a many-body model for water based on a single polarizable site: from gas phase clusters to liquid and air/liquid water systems.

Réal F, Vallet V, Flament JP, Masella M.

J Chem Phys. 2013 Sep 21;139(11):114502. doi: 10.1063/1.4821166.

PMID:
24070292
34.

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.

Gomes AS, Jacob CR, Réal F, Visscher L, Vallet V.

Phys Chem Chem Phys. 2013 Sep 28;15(36):15153-62. doi: 10.1039/c3cp52090k.

PMID:
23925312
35.

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions.

Réal F, Trumm M, Schimmelpfennig B, Masella M, Vallet V.

J Comput Chem. 2013 Apr 5;34(9):707-19. doi: 10.1002/jcc.23184. Epub 2012 Dec 12.

PMID:
23233426
36.

Probing the nature of chemical bonding in uranyl(VI) complexes with quantum chemical methods.

Vallet V, Wahlgren U, Grenthe I.

J Phys Chem A. 2012 Dec 20;116(50):12373-80. doi: 10.1021/jp3091123. Epub 2012 Nov 14.

PMID:
23151258
37.

Sulfur mustard cutaneous injury characterization based on SKH-1 mouse model: relevance of non-invasive methods in terms of wound healing process analyses.

Cléry-Barraud C, Nguon N, Vallet V, Sentenac C, Four E, Arlaud C, Coulon D, Boudry I.

Skin Res Technol. 2013 Feb;19(1):e146-56. doi: 10.1111/j.1600-0846.2012.00621.x. Epub 2012 Jun 29.

PMID:
22741598
38.

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

Trumm M, Martínez YO, Réal F, Masella M, Vallet V, Schimmelpfennig B.

J Chem Phys. 2012 Jan 28;136(4):044509. doi: 10.1063/1.3678294.

PMID:
22299893
39.

Acute and long-term transcriptional responses in sulfur mustard-exposed SKH-1 hairless mouse skin.

Vallet V, Poyot T, Cléry-Barraud C, Coulon D, Sentenac C, Peinnequin A, Boudry I.

Cutan Ocul Toxicol. 2012 Mar;31(1):38-47. doi: 10.3109/15569527.2011.609206. Epub 2011 Sep 23.

PMID:
21939433
41.

The kinetic study of the inhibition of human cholinesterases by demeton-S-methyl shows that cholinesterase-based titration methods are not suitable for this organophosphate.

Bazire A, Gillon E, Lockridge O, Vallet V, Nachon F.

Toxicol In Vitro. 2011 Apr;25(3):754-9. doi: 10.1016/j.tiv.2011.01.006. Epub 2011 Jan 14.

PMID:
21238577
42.

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.

J Phys Chem B. 2010 Dec 9;114(48):15913-24. doi: 10.1021/jp108061s. Epub 2010 Nov 11.

PMID:
21070066
44.

The Swiss IMRT dosimetry intercomparison using a thorax phantom.

Schiefer H, Fogliata A, Nicolini G, Cozzi L, Seelentag WW, Born E, Hasenbalg F, Roth J, Schnekenburger B, Münch-Berndl K, Vallet V, Pachoud M, Reiner B, Dipasquale G, Krusche B, Fix MK.

Med Phys. 2010 Aug;37(8):4424-31.

PMID:
20879601
45.

The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography.

Vallet V, Fischer A, Szabó Z, Grenthe I.

Dalton Trans. 2010 Sep 7;39(33):7666-72. doi: 10.1039/b926508b. Epub 2010 Jul 15.

PMID:
20631967
46.

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.

Phys Chem Chem Phys. 2010 Feb 7;12(5):1116-30. doi: 10.1039/b914222c. Epub 2009 Dec 7.

PMID:
20094676
47.

Improvement of the ab initio embedded cluster method for luminescence properties of doped materials by taking into account impurity induced distortions: the example of Y2O3:Bi(3+).

Réal F, Ordejón B, Vallet V, Flament JP, Schamps J.

J Chem Phys. 2009 Nov 21;131(19):194501. doi: 10.1063/1.3259048.

PMID:
19929054
48.

Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?

Réal F, Gomes AS, Visscher L, Vallet V, Eliav E.

J Phys Chem A. 2009 Nov 12;113(45):12504-11. doi: 10.1021/jp903758c.

PMID:
19888775
49.

Water exchange mechanism in the first excited state of hydrated uranyl(VI).

Wåhlin P, Vallet V, Wahlgren U, Grenthe I.

Inorg Chem. 2009 Dec 7;48(23):11310-3. doi: 10.1021/ic9017689.

PMID:
19877676
50.

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