Publications by authors named "Ivan Cernusak"

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Correction to "High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics".
Nissrin Alharzali, Ivan Černušák, Hisham K Al Rawas, Sonia Taamalli, Abderrahman El Bakali

J Phys Chem A· June 2025

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High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics.
Nissrin Alharzali, Ivan Černušák, Hisham K Al Rawas, Sonia Taamalli, Abderrahman El Bakali

J Phys Chem A· December 2024

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Theoretical insights into the HO-induced oxidation of chlorpyrifos pesticide: Mechanism, kinetics, ecotoxicity, and cholinesterase inhibition of degradants.
Dinh Hieu Truong, Thi Le Anh Nguyen, Nissrin Alharzali, Hisham K Al Rawas, Sonia Taamalli

Chemosphere· February 2024

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New insight into environmental oxidation of phosmet insecticide initiated by HO˙ radicals in gas and water - a theoretical study.
Hisham K Al Rawas, Reem Al Mawla, Thi Yen Nhi Pham, Dinh Hieu Truong, Thi Le Anh Nguyen

Environ Sci Process Impacts· December 2023

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Cyclo[]carbons and catenanes from different perspectives: disentangling the molecular thread.
Silvia Kozáková, Nissrin Alharzali, Ivan Černušák

Phys Chem Chem Phys· November 2023

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Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation.
Duy Quang Dao, Sonia Taamalli, Florent Louis, Doha Kdouh, Zainab Srour

Chemosphere· January 2023

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Together, Not Separately, OH and O Oxidize Hg to Hg in the Atmosphere.
Pedro J Castro, Vladimir Kellö, Ivan Cernušák, Theodore S Dibble

J Phys Chem A· November 2022

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Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury.
Viral Shah, Daniel J Jacob, Colin P Thackray, Xuan Wang, Elsie M Sunderland

Environ Sci Technol· November 2021

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Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest.
Sonia Taamalli, Michal Pitoňák, Theodore S Dibble, Ivan Černušák, Florent Louis

J Phys Chem A· July 2021

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On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study.
Tomáš Bučko, Michal Novotný, Ivan Černušák

J Phys Condens Matter· December 2018

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Theoretical Study of the Reactions of H Atoms with CHI and CHI.
Dorra Khiri, Ivan Černušák, Florent Louis

J Phys Chem A· August 2018

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Reactivity of Hydrogen Peroxide with Br and I Atoms.
Camille Fortin, Sarah Khanniche, Dorra Khiri, Valérie Fèvre-Nollet, Patrick Lebègue

J Phys Chem A· February 2018

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MS-CASPT2 study of the ground and low lying states of CsH.
Ján Škoviera, Ivan Černušák, Florent Louis, Pavel Neogrády

J Mol Model· November 2017

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Caesium hydride: MS-CASPT2 potential energy curves and AΣ→XΣ absorption/emission spectroscopy.
Ján Škoviera, Pavel Neogrády, Florent Louis, Michal Pitoňák, Ivan Černušák

J Chem Phys· March 2017

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A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals.
Sarah Khanniche, Florent Louis, Laurent Cantrel, Ivan Černušák

J Phys Chem A· March 2016

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Reactivity of CHI3 with OH radicals: X-abstraction reaction pathways (X = H, I), atmospheric chemistry, and nuclear safety.
Mária Sudolská, Florent Louis, Ivan Cernušák

J Phys Chem A· October 2014

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Microhydration of caesium compounds: Cs, CsOH, CsI and Cs₂I₂ complexes with one to three H₂O molecules of nuclear safety interest.
Mária Sudolská, Laurent Cantrel, Ivan Cernušák

J Mol Model· April 2014

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On the way to the highest coordination number in the planar metal-centred aromatic Ta©B10- cluster: evolution of the structures of TaB(n)- (n = 3-8).
Wei-Li Li, Alexander S Ivanov, Jozef Federič, Constantin Romanescu, Ivan Černušák

J Chem Phys· September 2013

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Structural changes in the series of boron-carbon mixed clusters C(x)B(10-x)- (x = 3-10) upon substitution of boron by carbon.
Ivan A Popov, Valery F Popov, Konstantin V Bozhenko, Ivan Černušák, Alexander I Boldyrev

J Chem Phys· September 2013

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Photoelectron spectroscopy and ab initio study of boron-carbon mixed clusters: CB9- and C2B8-.
Timur R Galeev, Wei-Li Li, Constantin Romanescu, Ivan Cernusák, Lai-Sheng Wang

J Chem Phys· December 2012

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Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one--link with biological activity.
Jana Fišanová, Ivan Cernušák, Vladimír Kellö

J Mol Model· October 2012

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Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers.
Pavlína Dedíková, Michal Pitonák, Pavel Neogrády, Ivan Cernusák, Miroslav Urban

J Phys Chem A· July 2008

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On the ground and some low-lying excited states of ScB: a multiconfigurational study.
Ivan Cernusák, Michal Dallos, Hans Lischka, Thomas Müller, Milan Uhlár

J Chem Phys· June 2007

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