| Year |
Citation |
Score |
| 2025 |
Segovia ME, Martínez A, Vega-Teijido M, L Cardona A, Cartayrade L, Taamalli S, Louis F, Ventura ON. Theoretical Study of the Reaction of Hydrogen Selenide with the Cl Atom and the OH Radical, and Differences with the Behavior of Other Hydrogen Chalcogenides. The Journal of Physical Chemistry. A. PMID 40053681 DOI: 10.1021/acs.jpca.4c07002 |
0.382 |
|
| 2025 |
Al Rawas HK, Truong DH, Schell E, Faust J, Taamalli S, Ribaucour M, El Bakali A, Alharzali N, Dao DQ, Louis F. A theoretical study on the environmental oxidation of fenpyrazamine fungicide initiated by hydroxyl radicals in the aqueous phase. Environmental Science. Processes & Impacts. PMID 39745258 DOI: 10.1039/d4em00606b |
0.355 |
|
| 2024 |
Alharzali N, Černušák I, Al Rawas HK, Taamalli S, El Bakali A, Louis F, Dao DQ. High-Level Calculation for Assessing the Atmospheric Reactivity of Pentachlorophenol with Hydroxyl Radical: Mechanism and Kinetics. The Journal of Physical Chemistry. A. PMID 39568124 DOI: 10.1021/acs.jpca.4c04375 |
0.467 |
|
| 2024 |
Phan Dang CT, Truong DH, Nguyen TLA, Taamalli S, El Bakali A, Louis F, Dao DQ. Oxidation of metazachlor herbicide by ozone in the gas and aqueous phases: mechanistic, kinetics, and ecotoxicity studies. Environmental Science and Pollution Research International. PMID 39073716 DOI: 10.1007/s11356-024-34453-w |
0.404 |
|
| 2023 |
K Al Rawas H, Al Mawla R, Pham TYN, Truong DH, Nguyen TLA, Taamalli S, Ribaucour M, El Bakali A, Černušák I, Dao DQ, Louis F. New insight into environmental oxidation of phosmet insecticide initiated by HO˙ radicals in gas and water - a theoretical study. Environmental Science. Processes & Impacts. PMID 37850503 DOI: 10.1039/d3em00325f |
0.37 |
|
| 2022 |
Dao DQ, Taamalli S, Louis F, Kdouh D, Srour Z, Ngo TC, Truong DH, Fèvre-Nollet V, Ribaucour M, El Bakali A, Černuśák I. Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation. Chemosphere. 137234. PMID 36375615 DOI: 10.1016/j.chemosphere.2022.137234 |
0.306 |
|
| 2021 |
Taamalli S, Pitoňák M, Dibble TS, Černušák I, Louis F. Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest. The Journal of Physical Chemistry. A. PMID 34180661 DOI: 10.1021/acs.jpca.1c02772 |
0.44 |
|
| 2020 |
Suliman S, Pitoňák M, Cernusak I, Louis F. On the applicability of the MP2.5 approximation for open-shell systems. Case study of atmospheric reactivity Computational and Theoretical Chemistry. 1186: 112901. DOI: 10.1016/J.Comptc.2020.112901 |
0.462 |
|
| 2019 |
Khiri D, Dao DQ, Nguyen BT, Gasnot L, Louis F, El Bakali A. Theoretical Investigation of the Reaction of Pyrene Formation from Fluoranthene. The Journal of Physical Chemistry. A. PMID 31398028 DOI: 10.1021/Acs.Jpca.9B06470 |
0.47 |
|
| 2019 |
Khiri D, Vandeputte R, Taamalli S, Cantrel L, Louis F. Microhydration of caesium metaborate: structural and thermochemical properties of CsBO + n HO (n = 1-4) aggregates. Journal of Molecular Modeling. 25: 207. PMID 31264083 DOI: 10.1007/S00894-019-4094-4 |
0.723 |
|
| 2019 |
Vandeputte R, Khiri D, Lafont C, Cantrel L, Louis F. Theoretical investigation of thermochemical properties of cesium borates species Journal of Nuclear Materials. 517: 63-70. DOI: 10.1016/J.Jnucmat.2019.01.036 |
0.719 |
|
| 2019 |
Fortin C, Fèvre-Nollet V, Cousin F, Lebègue P, Louis F. Box modelling of gas-phase atmospheric iodine chemical reactivity in case of a nuclear accident Atmospheric Environment. 214: 116838. DOI: 10.1016/J.Atmosenv.2019.116838 |
0.338 |
|
| 2018 |
Khiri D, Cernusak I, Louis F. A Theoretical Study of the Reactions of H Atoms with CHI and CHI. The Journal of Physical Chemistry. A. PMID 30016100 DOI: 10.1021/Acs.Jpca.8B04748 |
0.539 |
|
| 2017 |
Fortin C, Khanniche S, Khiri D, Fèvre-Nollet V, Lebègue P, Cousin F, Cernusak I, Louis F. Reactivity of Hydrogen Peroxide with Br and I Atoms. The Journal of Physical Chemistry. A. PMID 29290117 DOI: 10.1021/Acs.Jpca.7B10318 |
0.539 |
|
| 2017 |
Škoviera J, Černušák I, Louis F, Neogrády P. MS-CASPT2 study of the ground and low lying states of CsH(). Journal of Molecular Modeling. 23: 339. PMID 29124408 DOI: 10.1007/S00894-017-3503-9 |
0.342 |
|
| 2017 |
Škoviera J, Neogrády P, Louis F, Pitoňák M, Černušák I. Caesium hydride: MS-CASPT2 potential energy curves and A(1)Σ(+)→X(1)Σ(+) absorption/emission spectroscopy. The Journal of Chemical Physics. 146: 104304. PMID 28298123 DOI: 10.1063/1.4978065 |
0.353 |
|
| 2016 |
Khanniche S, Louis F, Cantrel L, Cernusak I. A DFT and Ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals. The Journal of Physical Chemistry. A. PMID 26908233 DOI: 10.1021/Acs.Jpca.6B00047 |
0.49 |
|
| 2016 |
Miradji F, Virot F, Souvi S, Cantrel L, Louis F, Vallet V. Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions. The Journal of Physical Chemistry. A. 120: 606-14. PMID 26789932 DOI: 10.1021/Acs.Jpca.5B11142 |
0.5 |
|
| 2016 |
Khanniche S, Louis F, Cantrel L, Černušák I. Computational study of the I2O5+ H2O = 2 HOIO2 gas-phase reaction Chemical Physics Letters. 662: 114-119. DOI: 10.1016/J.Cplett.2016.09.023 |
0.467 |
|
| 2016 |
Khanniche S, Louis F, Cantrel L, Černušák I. A theoretical study of the microhydration of iodic acid (HOIO2) Computational and Theoretical Chemistry. 1094: 98-107. DOI: 10.1016/J.Comptc.2016.09.010 |
0.502 |
|
| 2015 |
Šulková K, Cantrel L, Louis F. Gas-Phase Reactivity of Cesium-Containing Species by Quantum Chemistry. The Journal of Physical Chemistry. A. 119: 9373-84. PMID 26237575 DOI: 10.1021/Acs.Jpca.5B05548 |
0.373 |
|
| 2015 |
Miradji F, Souvi S, Cantrel L, Louis F, Vallet V. Thermodynamic properties of gaseous ruthenium species. The Journal of Physical Chemistry. A. 119: 4961-71. PMID 25905631 DOI: 10.1021/Acs.Jpca.5B01645 |
0.423 |
|
| 2015 |
Leplat N, Federič J, Šulková K, Sudolská M, Louis F, Černušák I, Rossi MJ. The Kinetics of the Reaction C2H5 • + HI → C2H6 + I• over an Extended Temperature Range (213-623 K): Experiment and Modeling Zeitschrift Fur Physikalische Chemie. 229: 1475-1501. DOI: 10.1515/Zpch-2015-0607 |
0.377 |
|
| 2015 |
Louis F. A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3
P), and Cl (2
P3/2
) Atoms and OH Radicals International Journal of Chemical Kinetics. 47: 232-245. DOI: 10.1002/Kin.20905 |
0.512 |
|
| 2014 |
Sudolská M, Louis F, Cernušák I. Reactivity of CHI3 with OH radicals: X-abstraction reaction pathways (X = H, I), atmospheric chemistry, and nuclear safety. The Journal of Physical Chemistry. A. 118: 9512-20. PMID 25207959 DOI: 10.1021/Jp5051832 |
0.492 |
|
| 2013 |
Šulková K, Šulka M, Louis F, Neogrády P. Atmospheric reactivity of CH2ICl with OH radicals: high-level OVOS CCSD(T) calculations for the X-abstraction pathways (X = H, Cl, or I). The Journal of Physical Chemistry. A. 117: 771-82. PMID 23294186 DOI: 10.1021/Jp312447X |
0.533 |
|
| 2013 |
Šulka M, Šulková K, Louis F, Neogrády P, Černušák I. A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry Zeitschrift FüR Physikalische Chemie. 227: 1337-1359. DOI: 10.1524/Zpch.2013.0391 |
0.478 |
|
| 2013 |
Šulková K, Federič J, Louis F, Cantrel L, Demovič L, Černušák I. Thermochemistry of small iodine species Physica Scripta. 88: 058304. DOI: 10.1088/0031-8949/88/05/058304 |
0.501 |
|
| 2013 |
Cantrel L, Louis F, Cousin F. Advances in mechanistic understanding of iodine behaviour in PHEBUS-FP tests with the help of ab initio calculations Annals of Nuclear Energy. 61: 170-178. DOI: 10.1016/J.Anucene.2013.02.034 |
0.311 |
|
| 2012 |
Canneaux S, Hammaecher C, Cours T, Louis F, Ribaucour M. Theoretical study of H-abstraction reactions from CH3Cl and CH3Br molecules by ClO and BrO radicals. The Journal of Physical Chemistry. A. 116: 4396-408. PMID 22530645 DOI: 10.1021/Jp301557C |
0.454 |
|
| 2012 |
Canneaux S, Vandeputte R, Hammaecher C, Louis F, Ribaucour M. Thermochemical data and additivity group values for ten species of o-xylene low-temperature oxidation mechanism. The Journal of Physical Chemistry. A. 116: 592-610. PMID 22204492 DOI: 10.1021/Jp208382T |
0.72 |
|
| 2012 |
Badawi M, Xerri B, Canneaux S, Cantrel L, Louis F. Molecular structures and thermodynamic properties of 12 gaseous cesium-containing species of nuclear safety interest: Cs2, CsH, CsO, Cs2O, CsX, and Cs2X2 (X=OH, Cl, Br, and I) Journal of Nuclear Materials. 420: 452-462. DOI: 10.1016/J.Jnucmat.2011.10.034 |
0.499 |
|
| 2012 |
Xerri B, Canneaux S, Louis F, Trincal J, Cousin F, Badawi M, Cantrel L. Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident Computational and Theoretical Chemistry. 990: 194-208. DOI: 10.1016/J.Comptc.2012.02.024 |
0.466 |
|
| 2012 |
Krysztofiak G, Catoire V, Poulet G, Marécal V, Pirre M, Louis F, Canneaux S, Josse B. Detailed modeling of the atmospheric degradation mechanism of very-short lived brominated species Atmospheric Environment. 59: 514-532. DOI: 10.1016/J.Atmosenv.2012.05.026 |
0.374 |
|
| 2011 |
Hammaecher C, Canneaux S, Louis F, Cantrel L. A theoretical study of the H-abstraction reactions from HOI by moist air radiolytic products (H, OH, and O (3P)) and iodine atoms (2P(3/2)). The Journal of Physical Chemistry. A. 115: 6664-74. PMID 21618988 DOI: 10.1021/Jp202760U |
0.487 |
|
| 2011 |
Louis F, Černušák I, Canneaux S, Mečiarová K. Atmospheric reactivity of CH3I and CH2I2 with OH radicals: A comparative study of the H- versus I-abstraction Computational and Theoretical Chemistry. 965: 275-284. DOI: 10.1016/J.Theochem.2010.09.022 |
0.418 |
|
| 2011 |
Mečiarová K, Šulka M, Canneaux S, Louis F, Černušák I. A theoretical study of the kinetics of the forward and reverse reactions HI+CH3=I+CH4 Chemical Physics Letters. 517: 149-154. DOI: 10.1016/J.Cplett.2011.10.029 |
0.479 |
|
| 2011 |
Canneaux S, Wallet A, Ribaucour M, Louis F. A theoretical study of the NCN (3Σ−) biradical thermochemical properties: Implications for combustion chemistry Computational and Theoretical Chemistry. 967: 67-74. DOI: 10.1016/J.Comptc.2011.03.044 |
0.501 |
|
| 2010 |
Canneaux S, Xerri B, Louis F, Cantrel L. Theoretical study of the gas-phase reactions of iodine atoms ((2)P(3/2)) with H(2), H(2)O, HI, and OH. The Journal of Physical Chemistry. A. 114: 9270-88. PMID 20672845 DOI: 10.1021/Jp104163T |
0.479 |
|
| 2009 |
Canneaux S, Louis F, Ribaucour M, El Bakali A, Pauwels JF. A CASPT2 theoretical study of the kinetics of the 2-, 3-, and 4-methylbenzylperoxy radical isomerization. The Journal of Physical Chemistry. A. 113: 2995-3003. PMID 19243124 DOI: 10.1021/Jp811137D |
0.535 |
|
| 2008 |
Canneaux S, Louis F, Ribaucour M, Minetti R, El Bakali A, Pauwels JF. A theoretical study of the kinetics of the benzylperoxy radical isomerization. The Journal of Physical Chemistry. A. 112: 6045-52. PMID 18543895 DOI: 10.1021/Jp711231C |
0.491 |
|
| 2008 |
Scolaro S, Sobanska S, Barbillat J, Laureyns J, Louis F, Petitprez D, Brémard C. Confocal Raman imaging and atomic force microscopy of the surface reaction of NO2
and NaCl(100) under humidity Journal of Raman Spectroscopy. 40: 157-163. DOI: 10.1002/Jrs.2098 |
0.638 |
|
| 2006 |
Diévart P, Allou L, Louis F, Le Calvé S. Tropospheric multiphase chemistry of 2,5- and 2,6-dimethylphenols: determination of the mass accommodation coefficients and the Henry's law constants. Physical Chemistry Chemical Physics : Pccp. 8: 1714-23. PMID 16633656 DOI: 10.1039/B516193B |
0.46 |
|
| 2005 |
Leyssens G, Louis F, Sawerysyn JP. Temperature dependence of the mass accommodation coefficients of 2-nitrophenol, 2-methylphenol, 3-methylphenol, and 4-methylphenol on aqueous surfaces. The Journal of Physical Chemistry. A. 109: 1864-72. PMID 16833518 DOI: 10.1021/Jp0474430 |
0.689 |
|
| 2004 |
Louis F, Gonzalez CA, Sawerysyn JP. Direct combined ab initio/tRansition state theory study of the kinetics of the abstraction reactions of halogenated methanes with hydrogen atoms Journal of Physical Chemistry A. 108: 10586-10593. DOI: 10.1021/Jp047305A |
0.488 |
|
| 2004 |
Feigenbrugel V, Le Calvé S, Mirabel P, Louis F. Henry's law constant measurements for phenol, o-, m-, and p-cresol as a function of temperature Atmospheric Environment. 38: 5577-5588. DOI: 10.1016/J.Atmosenv.2004.06.025 |
0.382 |
|
| 2003 |
Louis F, Gonzalez CA, Sawerysyn JP. Ab initio study of the oxidation reaction of CO by ClO radicals Journal of Physical Chemistry A. 107: 9931-9936. DOI: 10.1021/Jp0348272 |
0.479 |
|
| 2002 |
Orkin VL, Louis F, Huie RE, Kurylo MJ. Photochemistry of Bromine-Containing Fluorinated Alkenes: Reactivity toward OH and UV Spectra The Journal of Physical Chemistry A. 106: 10195-10199. DOI: 10.1021/Jp014436S |
0.374 |
|
| 2001 |
Gonzalez CA, Allison TC, Louis F. General expression for the effective mass in the one-dimensional treatment of tunneling corrections Journal of Physical Chemistry A. 105: 11034-11040. DOI: 10.1021/Jp0115345 |
0.325 |
|
| 2001 |
Louis F, Allison TC, Gonzalez CA, Sawerysyn J. Computational Study of the Reactions of Methane with XO Radicals (X = F, Cl, or Br): Implications in Combustion Chemistry The Journal of Physical Chemistry A. 105: 4284-4289. DOI: 10.1021/Jp0028498 |
0.502 |
|
| 2001 |
Louis F, Gonzalez CA, Huie RE, Kurylo MJ. An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 3. Kinetic Parameters Predictions for the Potential Halon Replacements CH2FBr, CHFBr2, CHFClBr, CHCl2Br, and CHClBr2† The Journal of Physical Chemistry A. 105: 1599-1604. DOI: 10.1021/Jp001923J |
0.45 |
|
| 2000 |
Louis F, Gonzalez CA, Huie RE, Kurylo MJ. Anab InitioStudy of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 1. CH2Br2 The Journal of Physical Chemistry A. 104: 2931-2938. DOI: 10.1021/Jp991022E |
0.438 |
|
| 2000 |
Louis F, Gonzalez CA, Huie RE, Kurylo MJ. An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 2. A Comparison between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes The Journal of Physical Chemistry A. 104: 8773-8778. DOI: 10.1021/Jp001225Z |
0.477 |
|
| 1999 |
Louis F, Burgess, Jr. DR, Rayez M, Sawerysyn J. Kinetic study of the reactions of CF3O2 radicals with Cl and NO Physical Chemistry Chemical Physics. 1: 5087-5096. DOI: 10.1039/A905933D |
0.482 |
|
| 1999 |
Louis F, Rayez M, Rayez J, Sawerysyn J. Ab initio theoretical studies of the reactions between fluorine atoms and halomethanes of type CHCl3- xF x ( x=0, 1, 2 or 3) Physical Chemistry Chemical Physics. 1: 383-389. DOI: 10.1039/A807297C |
0.461 |
|
| 1998 |
Louis F, Sawerysyn J. Kinetics and products studies of reactions between fluorine atoms and CHF3, CHClF2, CHCl2F and CHCl3 Journal of the Chemical Society, Faraday Transactions. 94: 1437-1445. DOI: 10.1039/A800667I |
0.481 |
|
| 1997 |
Louis F, Talhaoui A, Sawerysyn J, Rayez M, Rayez J. Rate Coefficients for the Gas Phase Reactions of CF3CH2F (HFC-134a) with Chlorine and Fluorine Atoms: Experimental and ab Initio Theoretical Studies The Journal of Physical Chemistry A. 101: 8503-8507. DOI: 10.1021/Jp972001S |
0.5 |
|
| 1996 |
Talhaoui A, Louis F, Devolder P, Meriaux B, Sawerysyn J, Rayez M, Rayez J. Rate Coefficients of the Reactions of Chlorine Atoms with Haloethanes of Type CH3CCl3-xFx(x= 0, 1, and 2): Experimental and ab Initio Theoretical Studies The Journal of Physical Chemistry. 100: 13531-13538. DOI: 10.1021/Jp9603243 |
0.533 |
|
| 1996 |
Talhaoui A, Louis F, Meriaux B, Devolder P, Sawerysyn J. Temperature Dependence of Rate Coefficients for the Reactions of Chlorine Atoms with Halomethanes of Type CHCl3-xFx(x= 0, 1, and 2) The Journal of Physical Chemistry. 100: 2107-2113. DOI: 10.1021/Jp951814I |
0.502 |
|
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