Annik Vivier-Bunge
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Explore the profile of Annik Vivier-Bunge including associated specialties, affiliations and a list of published articles.
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14
Citations
88
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Recent Articles
1.
Garcia-Cruz I, Ruiz-Santoyo M, Alvarez-Idaboy J, Vivier-Bunge A
J Comput Chem
. 2022 May;
20(8):845-856.
PMID: 35619471
Second-order, Møller-Plesset (MP2)-unrestricted Hartree-Fock calculations with full geometry optimization in the 6-31G(d, p) basis set were carried out to study the initial atmospheric oxidation reactions of alkanes. All structures in...
2.
Carreon-Gonzalez M, Munoz-Rugeles L, Vivier-Bunge A, Alvarez-Idaboy J
J Comput Chem
. 2022 Feb;
43(8):556-567.
PMID: 35106786
Thiophenols are chemical species with multiple desirable biological properties, including their primary and secondary antioxidant capacity. In this work, the repairing antioxidant activity of eight different thiophenols has been investigated...
3.
Carreon-Gonzalez M, Vivier-Bunge A, Alvarez-Idaboy J
J Comput Chem
. 2019 May;
40(24):2103-2110.
PMID: 31124582
The activity of 12 thiophenols as primary antioxidants in aqueous solution has been studied using density functional theory. Twelve different substituted thiophenols were tested as peroxyl radicals scavengers. Single electron...
4.
Iuga C, Sainz-Diaz C, Ortiz E, Vivier-Bunge A
J Mol Model
. 2014 Jun;
20(7):2318.
PMID: 24958302
The applicability of naturally available low-cost and eco-friendly adsorbent materials for the removal of hazardous dyes from aqueous waste is of increasing environmental interest. Among the adsorption treatments available, clays...
5.
Iuga C, Solis C, Alvarez-Idaboy J, Martinez M, Mondragon M, Vivier-Bunge A
J Mol Model
. 2014 May;
20(5):2186.
PMID: 24781855
In this work, the capacity of three different imidazolium-based ionic liquids (ILs) for atmospheric mercury capture has been evaluated. Theoretical calculations using monomer and dimer models of ILs showed that...
6.
Iuga C, Ortiz E, Alvarez-Idaboy J, Vivier-Bunge A
J Phys Chem A
. 2012 Mar;
116(14):3643-51.
PMID: 22424401
In this work, we report a quantum chemistry mechanistic study of the hydroxyl (•OH) and hydroperoxyl (•OOH) radicals initiated oxidation of indigo, within the density functional theory framework. All possible...
7.
Iuga C, Alvarez-Idaboy J, Vivier-Bunge A
J Phys Chem B
. 2011 Sep;
115(42):12234-46.
PMID: 21919526
Dopamine is known to be an efficient antioxidant and to protect neurocytes from oxidative stress by scavenging free radicals. In this work, we have carried out a systematic quantum chemistry...
8.
Mechanism and kinetics of the water-assisted formic acid + OH reaction under tropospheric conditions
Iuga C, Alvarez-Idaboy J, Vivier-Bunge A
J Phys Chem A
. 2011 May;
115(20):5138-46.
PMID: 21528871
In this work, we have revisited the mechanism of the formic acid + OH radical reaction assisted by a single water molecule. Density functional methods are employed in conjunction with...
9.
Uc V, Alvarez-Idaboy J, Galano A, Vivier-Bunge A
J Phys Chem A
. 2008 Jul;
112(33):7608-15.
PMID: 18661930
OH radical reactions with benzene and toluene have been studied in the 200-600 K temperature range via the CBS-QB3 quantum chemistry method and conventional transition-state theory. Our study takes into...
10.
Iuga C, Galano A, Vivier-Bunge A
Chemphyschem
. 2008 Jun;
9(10):1453-9.
PMID: 18567029
A mechanistic and kinetic study of the OH(*)-initiated oxidation of benzaldehyde is carried out using quantum chemical methods and classical transition state theory. We calculate the rate constant for this...