Search Results - "Cernusak, Ivan"

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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Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation by Dao, Duy Quang, Taamalli, Sonia, Louis, Florent, Kdouh, Doha, Srour, Zainab, Ngo, Thi Chinh, Truong, Dinh Hieu, Fèvre-Nollet, Valerie, Ribaucour, Marc, El Bakali, Abderrahman, Černuśák, Ivan

“…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…”
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A theoretical study of the microhydration of iodic acid (HOIO2) by Khanniche, Sarah, Louis, Florent, Cantrel, Laurent, Černušák, Ivan

“…[Display omitted] •Thermodynamic properties for HOIO2 isomers are re-evaluated.•Spin orbit corrections are calculated.•Microhydration processes of HOIO2 are…”
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Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters by Labanc, Daniel, S;ulka, Martin, Pitonák, Michal, Cernusák, Ivan, Urban, Miroslav, Neogrády, Pavel

“…We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on…”
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Theoretical insights into the oxidation of quinmerac herbicide initiated by HO• radical in aqueous media: Mechanism, kinetics, and ecotoxicity by Ngo, Thi Chinh, Taamalli, Sonia, Srour, Zainab, Fèvre-Nollet, Valérie, El Bakali, Abderrahman, Louis, Florent, Černuśák, Ivan, Dao, Duy Quang

“…In this study, the oxidation of quinmerac herbicide initiated by HO• radical was investigated using quantum chemistry and kinetic calculations. Three oxidation…”
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A theoretical study of the microhydration processes of iodine nitrogen oxides by Villard, Arnaud, Khanniche, Sarah, Fortin, Camille, Cantrel, Laurent, Černušák, Ivan, Louis, Florent

“…This work reports for the first time the structures and the thermodynamics of the microhydrates of iodine nitrogen oxides (INOx). Monohydrates and dihydrates…”
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Weakly interacting molecular clusters of CO with H2O, SO2, and NO by Budzák, Šimon, Carbonniere, Philippe, Medved', Miroslav, Černušák, Ivan

“…Intermolecular interactions in three dimers, CO···H 2 O, CO···SO 2 , and CO···NO + , were studied at the CCSD(T) level of theory, using a series of the…”
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Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms by Khiri, Dorra, Taamalli, Sonia, Dao, Duy Quang, Nguyen, Thanh-Binh, Gasnot, Laurent, Louis, Florent, Černuśák, Ivan, El Bakali, Abderrahman

“…[Display omitted] •H-abstraction mechanisms from C16H10 isomers by H atoms.•C16H10:pyrene, fluoranthene, aceanthrylene, and acephenanthrylene.•PES explored…”
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Detailed kinetic study of hydrogen abstraction reactions of triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, and coronene by H atoms by Khiri, Dorra, Taamalli, Sonia, El Bakali, Abderrahman, Louis, Florent, Ivan, Černuśák, Ngo, Thi Chinh, Nguyen, Thi Le Anh, Dao, Duy Quang

“…The thermochemical and dynamics of H‐ion reactions by H atoms have been investigated for large polycyclic aromatic hydrocarbons (PAHs) including triphenylene,…”
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Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest by Sudolská, Mária, Cantrel, Laurent, Černušák, Ivan

“…Structure and thermodynamic properties (standard enthalpies of formation and Gibbs free energies) of hydrated caesium species of nuclear safety interest, Cs,…”
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Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3-6 by Šulka, Martin, Pitoňák, Michal, Černušák, Ivan, Urban, Miroslav, Neogrády, Pavel

“…[Display omitted] •Five- and six-body terms are non-negligible in Be6 cluster in equilibrium.•Two- to four-body terms give good description due to higher-order…”
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A theoretical study of the kinetics of the forward and reverse reactions HI+CH3=I+CH4 by Mečiarová, Katarína, Šulka, Martin, Canneaux, Sébastien, Louis, Florent, Černušák, Ivan

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