Search Results - "Černušák, Ivan"

Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury by Shah, Viral, Jacob, Daniel J, Thackray, Colin P, Wang, Xuan, Sunderland, Elsie M, Dibble, Theodore S, Saiz-Lopez, Alfonso, Černušák, Ivan, Kellö, Vladimir, Castro, Pedro J, Wu, Rongrong, Wang, Chuji

“…We present a new chemical mechanism for Hg0/HgI/HgII atmospheric cycling, including recent laboratory and computational data, and implement it in the GEOS-Chem…”
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Theoretical Study of the Reactions of H Atoms with CH3I and CH2I2 by Khiri, Dorra, Černušák, Ivan, Louis, Florent

“…High level ab initio methods have been used to provide reliable kinetic data for the H + CH3I and H + CH2I2 gas-phase reactions. The (H, I)-abstraction and…”
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Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest by Taamalli, Sonia, Pitoňák, Michal, Dibble, Theodore S, Černušák, Ivan, Louis, Florent

“…The structures, vibrational frequencies, and model IR spectra of the monohydrates of oxygenated mercury compounds (BrHgO, BrHgOH, BrHgOOH, BrHgNO2, BrHgONO,…”
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Reactivity of CHI3 with OH Radicals: X‑Abstraction Reaction Pathways (X = H, I), Atmospheric Chemistry, and Nuclear Safety by Sudolská, Mária, Louis, Florent, Černušák, Ivan

“…The X-abstraction (X = H, I) pathways in the reaction of CHI3 with OH radical, a possible iodoform removal process relevant to the Earth’s atmosphere and…”
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A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals by Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan

“…To get an insight into the possible reactivity between iodine oxides and CO, a first step was to study the thermochemical properties and kinetic parameters of…”
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Reactivity of Hydrogen Peroxide with Br and I Atoms by Fortin, Camille, Khanniche, Sarah, Khiri, Dorra, Fèvre-Nollet, Valérie, Lebègue, Patrick, Cousin, Frédéric, Černušák, Ivan, Louis, Florent

“…The reaction mechanisms of Br and I atoms with H2O2 have been investigated using DFT and high-level ab initio calculations. The H-abstraction and…”
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Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO by Taamalli, Sonia, Khiri, Dorra, Suliman, Siba, Khanniche, Sarah, Černušák, Ivan, Cantrel, Laurent, Ribaucour, Marc, Louis, Florent

“…The microhydration of iodous acid has been theoretically studied using the ωB97X-D/aug-cc-pVTZ level of theory. Two hydration processes have been examined…”
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Investigation of the Reaction Mechanism and Kinetics of Iodic Acid with OH Radical Using Quantum Chemistry by Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan

“…In this paper, the mechanism of the HOIO2 + OH → products reaction is investigated using quantum chemistry tools. Two pathways are considered: HOIO2 + OH →…”
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BrHgO• + CO: Analogue of OH + CO and Reduction Path for Hg(II) in the Atmosphere by Khiri, Dorra, Louis, Florent, Černušák, Ivan, Dibble, Theodore S

“…We present results of the first study of the reaction BrHgO• + CO → BrHg• + CO2, which constitutes a potentially important mercury reduction reaction in the…”
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Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study by Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan

“…This paper reports computations of thermochemical properties [Δf H 298 K °, S 298 K °, and C p = f(T)] of HIO2 isomers (HOOI and HOIO) together with the…”
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Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers by Dedíková, Pavlína, Pitoňák, Michal, Neogrády, Pavel, Černušák, Ivan, Urban, Miroslav

“…Interaction energies of the model H-bonded complexes, the formamide and formamidine dimers, as well as the stacked formaldehyde and ethylene dimers are…”
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Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations by Kozáková, Silvia, Černušák, Ivan

“…Ab initio methods, CASPT2 and CCSD(T), with the large contraction of the ANO-RCC basis set, were used for the calculations of potential energy curves (PECs) of…”
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Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere by Castro, Pedro J., Kellö, Vladimir, Cernušák, Ivan, Dibble, Theodore S.

“…Mercury, a highly toxic metal, is emitted to the atmosphere mostly as gaseous Hg(0). Atmospheric Hg(0) enters ecosystems largely through uptake by vegetation,…”
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Atomic and ionic polarizabilities of B, C, N, O, and F by Éhn, Ladislav, Černušák, Ivan

“…Accurate polarizabilities of atoms and molecules are critical in the treatment of optical and dielectric properties, in the modeling and interpretation of…”
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Raman spectroscopic study of polysulfanes (H2Sn) in natural fluid inclusions by Hurai, Vratislav, Černušák, Ivan, Randive, Kirtikumar

“…Sulfur-bearing methane inclusions with up to 68 mol% H2S in metamorphic quartzite from Bastar Craton (India) exhibit common ν1 vibration modes of H2S and CH4…”
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Computational study of the I2O5+H2O=2 HOIO2 gas-phase reaction by Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan

“…[Display omitted] •Potential Energy Surface for the I2O5+H2O reaction was explored.•Transition State Theory was applied to compute rate constants.•Arrhenius…”
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Ab initio molecular dynamics investigation of Cs adsorption on Mo(0 0 1): Beyond a single monolayer coverage by Said, Halima, Novotný, Michal, Černušák, Ivan, Bučko, Tomáš

“…[Display omitted] •In-depth insight into the finite-T properties of Cs@Mo(0 0 1) achieved via AIMD.•Mono- and multi-layer Cs depositions systematically…”
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Hydrogen recovery from H2S-CH4 inclusions trapped in quartz triggered by green laser-induced photolysis of polysulphane-sulphur bonds by Hurai, Vratislav, Černušák, Ivan, Randive, Kirtikumar

“…Natural H2S-CH4 inclusions enclosed in quartz were transformed into H2-CH4 mixture with none or negligible H2S concentration after short irradiation of…”
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A Theoretical Study of the Reactions of H Atoms with CH 3 I and CH 2 I 2 by Khiri, Dorra, Cernusak, Ivan, Louis, Florent

“…High level ab initio methods have been used to provide reliable kinetic data for the H+ CH3I and H + CH2I2 gas phase reactions. The (H, I)- abstraction and I-…”
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Relativistic calculations of AuSi+ and AuSi by Barysz, Maria, Černušák, Ivan, Kellö, Vladimir

“…Theoretical calculations of the electronic structure of the ground state and a series of excited states of the AuSi+ and AuSi− molecules are presented. The…”
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