Vallet V - Search Results

1

Rates and mechanism of fluoride and water exchange in UO(2)F(5)(3-) and [UO(2)F(4)(H(2)O)](2-) studied by NMR spectroscopy and wave function based methods.

Vallet V, Wahlgren U, Szabó Z, Grenthe I. Vallet V, et al. Inorg Chem. 2002 Oct 21;41(21):5626-33. doi: 10.1021/ic025713s. Inorg Chem. 2002. PMID: 12377063

2

Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations.

Oher H, Delafoulhouze J, Renault E, Vallet V, Maurice R. Oher H, et al. Among authors: vallet v. Phys Chem Chem Phys. 2023 Apr 5;25(14):10033-10041. doi: 10.1039/d3cp00323j. Phys Chem Chem Phys. 2023. PMID: 36961292

3

Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors.

Genovese L, Dawson W, Nakajima T, Cristiglio V, Vallet V, Masella M. Genovese L, et al. Among authors: vallet v. J Chem Phys. 2023 Jun 7;158(21):214121. doi: 10.1063/5.0148064. J Chem Phys. 2023. PMID: 37272578

4

The hydration of an oxy-polycyclic aromatic compound: the case of naphthaldehyde.

Claus JA, Bermúdez C, Vallet V, Margulès L, Goubet M. Claus JA, et al. Among authors: vallet v. Phys Chem Chem Phys. 2023 Sep 13;25(35):23667-23677. doi: 10.1039/d3cp02649c. Phys Chem Chem Phys. 2023. PMID: 37610078

5

Solvent effects on uranium(VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry.

Vallet V, Wahlgren U, Schimmelpfennig B, Moll H, Szabó Z, Grenthe I. Vallet V, et al. Inorg Chem. 2001 Jul 2;40(14):3516-25. doi: 10.1021/ic001405n. Inorg Chem. 2001. PMID: 11421700

6

The mechanism for water exchange in [UO(2)(H(2)O)(5)](2+) and [UO(2)(oxalate)(2)(H(2)O)](2-), as studied by quantum chemical methods.

Vallet V, Wahlgren U, Schimmelpfennig B, Szabó Z, Grenthe I. Vallet V, et al. J Am Chem Soc. 2001 Dec 5;123(48):11999-2008. doi: 10.1021/ja015935+. J Am Chem Soc. 2001. PMID: 11724608

7

Structure and bonding in solution of dioxouranium(VI) oxalate complexes: isomers and intramolecular ligand exchange.

Vallet V, Moll H, Wahlgren U, Szabó Z, Grenthe I. Vallet V, et al. Inorg Chem. 2003 Mar 24;42(6):1982-93. doi: 10.1021/ic026068s. Inorg Chem. 2003. PMID: 12639133

8

Chelate effect and thermodynamics of metal complex formation in solution: a quantum chemical study.

Vallet V, Wahlgren U, Grenthe I. Vallet V, et al. J Am Chem Soc. 2003 Dec 3;125(48):14941-50. doi: 10.1021/ja036646j. J Am Chem Soc. 2003. PMID: 14640672

9

The mechanism of water exchange in AmO2(H2O)5(2+) and in the isoelectronic UO2(H2O)5(+) and NpO2(H2O)5(2+) complexes as studied by quantum chemical methods.

Vallet V, Privalov T, Wahlgren U, Grenthe I. Vallet V, et al. J Am Chem Soc. 2004 Jun 30;126(25):7766-7. doi: 10.1021/ja0483544. J Am Chem Soc. 2004. PMID: 15212510

The water exchange mechanism for AmO2(H2O)52+ and the isoelectronic UO2(H2O)5+ and NpO2(H2O)52+ ions has been investigated using quantum chemical methods and compared to previous findings in the uranyl(VI) system (Vallet, V. et al. J. Am. Chem. Soc. 2001, 123, 11999 …

The water exchange mechanism for AmO2(H2O)52+ and the isoelectronic UO2(H2O)5+ and NpO2(H2O)52+ ions has been investigated using quantum che …

10

Experimental and quantum chemical studies of structure and reaction mechanisms of dioxouranium(VI) complexes in solution.

Vallet V, Szabó Z, Grenthe I. Vallet V, et al. Dalton Trans. 2004 Nov 21;(22):3799-807. doi: 10.1039/B410005K. Epub 2004 Sep 20. Dalton Trans. 2004. PMID: 15540120

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