Ivan cernusak
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Explore the profile of Ivan cernusak including associated specialties, affiliations and a list of published articles.
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Articles
22
Citations
27
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Recent Articles
1.
Alharzali N, cernusak I, Al Rawas H, Taamalli S, El Bakali A, Louis F, et al.
J Phys Chem A
. 2024 Nov;
128(48):10328-10344.
PMID: 39568124
This work aims to investigate the reactivity of the pentachlorophenol (PCP) compound, CClOH, with a hydroxyl (OH) radical in the gas phase. Geometry optimizations and vibrational frequency calculations were performed...
2.
Truong D, Le Anh Nguyen T, Alharzali N, Al Rawas H, Taamalli S, Ribaucour M, et al.
Chemosphere
. 2024 Jan;
350:141085.
PMID: 38163466
The oxidation of the common pesticide chlorpyrifos (CPF) initiated by HO radical and the risks of its degradation products were studied in the gaseous and aqueous phases via computational approaches....
3.
Kozakova S, Alharzali N, cernusak I
Phys Chem Chem Phys
. 2023 Oct;
25(43):29386-29403.
PMID: 37901943
All-carbon atomic rings, cyclo[]carbons, have recently attracted vivid attention of experimentalists and theoreticians. Among them, cyclo[18]carbon is the most studied system. In this paper, we summarize and review various properties...
4.
Al Rawas H, Al Mawla R, Pham T, Truong D, Le Anh Nguyen T, Taamalli S, et al.
Environ Sci Process Impacts
. 2023 Oct;
25(12):2042-2056.
PMID: 37850503
Phosmet is an organophosphorus insecticide widely used in agriculture to control a range of insects; recently, it was banned by the European Union in 2022 due to its harmful effects....
5.
Dao D, Taamalli S, Louis F, Kdouh D, Srour Z, Ngo T, et al.
Chemosphere
. 2022 Nov;
312(Pt 1):137234.
PMID: 36375615
The oxidation of widely-used herbicide metazachlor (MTZ) by hydroxyl radical (HO) in the gas and the aqueous phases was investigated in terms of mechanistic and kinetic behaviors using the M06-2X/6-311++G...
6.
Castro P, Kello V, cernusak I, Dibble T
J Phys Chem A
. 2022 Nov;
126(44):8266-8279.
PMID: 36321380
Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg. Atmospheric Hg enters ecosystems largely through uptake by vegetation, while Hg largely enters ecosystems in oceans...
7.
Shah V, Jacob D, Thackray C, Wang X, Sunderland E, Dibble T, et al.
Environ Sci Technol
. 2021 Nov;
55(21):14445-14456.
PMID: 34724789
We present a new chemical mechanism for Hg/Hg/Hg atmospheric cycling, including recent laboratory and computational data, and implement it in the GEOS-Chem global atmospheric chemistry model for comparison to observations....
8.
Taamalli S, Pitonak M, Dibble T, cernusak I, Louis F
J Phys Chem A
. 2021 Jun;
125(26):5819-5828.
PMID: 34180661
The structures, vibrational frequencies, and model IR spectra of the monohydrates of oxygenated mercury compounds (BrHgO, BrHgOH, BrHgOOH, BrHgNO, BrHgONO, and HgOH) have been theoretically studied using the ωB97X-D/aug-cc-pVTZ level...
9.
Bucko T, Novotny M, cernusak I
J Phys Condens Matter
. 2018 Nov;
30(50):505001.
PMID: 30460924
Ab initio molecular dynamics simulations in NVT ensemble have been performed to investigate the finite temperature structure of the Mo(0 0 1) surface and its effect on work function (ϕ)....
10.
Khiri D, cernusak I, Louis F
J Phys Chem A
. 2018 Jul;
122(32):6546-6557.
PMID: 30016100
High level ab initio methods have been used to provide reliable kinetic data for the H + CHI and H + CHI gas-phase reactions. The (H, I)-abstraction and I-substitution reaction...