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science:publications:accueil [2020/03/09 07:46] – cicalugascience:publications:accueil [2020/03/09 07:50] – [2019] cicaluga
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 ===== 2020 ===== ===== 2020 =====
  
-   * **K. Bernardino, K. Goloviznina, A.A.H. Padua, M.C.C. Ribeiro **, Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure,**//J. Chem. Phys.//**, (2020) DOI: 10.1063/1.5128693+   * **K. Bernardino, K. Goloviznina, A.A.H. Padua, M.C.C. Ribeiro **, Ion Pair Free Energy Surface as a Probe of Ionic Liquid Structure, **//J. Chem. Phys.//**, (2020) DOI: 10.1063/1.5128693
  
  
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    * **K. Goloviznina, J.N. Canongia Lopes, M. Costa Gomes, A.A.H. Pádua**, A Transferable, Polarisable Force Field for Ionic Liquids, **//J. Chem. Theory Comput. 15//** (2019) 5858−5871, DOI: 10.1021/acs.jctc.9b00689    * **K. Goloviznina, J.N. Canongia Lopes, M. Costa Gomes, A.A.H. Pádua**, A Transferable, Polarisable Force Field for Ionic Liquids, **//J. Chem. Theory Comput. 15//** (2019) 5858−5871, DOI: 10.1021/acs.jctc.9b00689
 +
    * **Thapa, Indira; Ntais, Spyridon; Clément, Roxanne; Baranova, Elena A; Gu, Qingyi; Steinmann, Stephan N; Michel, Carine; Lau, M Kit; Hass, Cathy S; Millis, Jim**, C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water,**//Catalysis Today//**,319,,191-196,2019,Elsevier    * **Thapa, Indira; Ntais, Spyridon; Clément, Roxanne; Baranova, Elena A; Gu, Qingyi; Steinmann, Stephan N; Michel, Carine; Lau, M Kit; Hass, Cathy S; Millis, Jim**, C6 Diacids from homocitric acid lactone using relay heterogeneous catalysis in water,**//Catalysis Today//**,319,,191-196,2019,Elsevier
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    * **Schweitzer, Benjamin; Steinmann, Stephan N; Michel, Carine**, Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt (111) interface,**//Physical Chemistry Chemical Physics//**,21,10,5368-5377,2019,Royal Society of Chemistry    * **Schweitzer, Benjamin; Steinmann, Stephan N; Michel, Carine**, Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt (111) interface,**//Physical Chemistry Chemical Physics//**,21,10,5368-5377,2019,Royal Society of Chemistry
 +
    * **Staub, Ruben; Iannuzzi, Marcella; Khaliullin, Rustam Z; Steinmann, Stephan N**, Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions,**//Journal of chemical theory and computation//**,15,1,265-275,2018,American Chemical Society    * **Staub, Ruben; Iannuzzi, Marcella; Khaliullin, Rustam Z; Steinmann, Stephan N**, Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions,**//Journal of chemical theory and computation//**,15,1,265-275,2018,American Chemical Society
 +
    * **Réocreux, Romain; Michel, Carine; Fleurat-Lessard, Paul; Sautet, Philippe; Steinmann, Stephan N**, Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface,**//The Journal of Physical Chemistry C//**,123,47,28828-28835,2019,ACS Publications    * **Réocreux, Romain; Michel, Carine; Fleurat-Lessard, Paul; Sautet, Philippe; Steinmann, Stephan N**, Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface,**//The Journal of Physical Chemistry C//**,123,47,28828-28835,2019,ACS Publications
 +
    * **Hajar, Yasmine M; Treps, Laureline; Michel, Carine; Baranova, Elena A; Steinmann, Stephan N**, Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide,**//Catalysis Science & Technology//**,9,21,5915-5926,2019,Royal Society of Chemistry    * **Hajar, Yasmine M; Treps, Laureline; Michel, Carine; Baranova, Elena A; Steinmann, Stephan N**, Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxide,**//Catalysis Science & Technology//**,9,21,5915-5926,2019,Royal Society of Chemistry
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    * **Mom, Rik Valentijn; Melissen, Sigismund TAG; Sautet, Philippe; Frenken, Joost WM; Steinmann, Stephan N; Groot, Irene MN**, The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au (111) from Vacuum to 1 bar,**//The Journal of Physical Chemistry //**,2019,ACS Publications    * **Mom, Rik Valentijn; Melissen, Sigismund TAG; Sautet, Philippe; Frenken, Joost WM; Steinmann, Stephan N; Groot, Irene MN**, The Pressure Gap for Thiols: Methanethiol Self-Assembly on Au (111) from Vacuum to 1 bar,**//The Journal of Physical Chemistry //**,2019,ACS Publications
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    * **Blanck, Sarah; Loehlé, Sophie; Steinmann, Stephan N; Michel, Carine**, Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study,**//Tribology International//**,106140,2019,Elsevier    * **Blanck, Sarah; Loehlé, Sophie; Steinmann, Stephan N; Michel, Carine**, Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study,**//Tribology International//**,106140,2019,Elsevier
    
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    * **Davis G., Dauxois T., Jamin T., Joubaud S. **, Energy budget in internal wave attractor experiments, **//Journal of Fluid Mechanics. 880, 743-763//**, 2019, https://doi.org/10.1017/jfm.2019.741 [ImpactFactor: 1.885 | H index:  64 | SJR 2017: 0.51]    * **Davis G., Dauxois T., Jamin T., Joubaud S. **, Energy budget in internal wave attractor experiments, **//Journal of Fluid Mechanics. 880, 743-763//**, 2019, https://doi.org/10.1017/jfm.2019.741 [ImpactFactor: 1.885 | H index:  64 | SJR 2017: 0.51]
  
 +   * **Goloviznina K., Costa Gomes M., Padua A. **,  Polarisable forcefield for molecular dynamics simulations of ionic liquids, the **//10th International conference of chemistry Toulouse-Kiev (ICTK-10)//**, June 3-5, 2019, Toulouse, France. (poster)
  
 +   * **Goloviznina K., Costa Gomes M., Padua A. **, Prediction of dispersion and induction components for polarizable molecular simulations of ionic liquids, **//The 8th International congress on ionic liquids (COIL-8)//**, May 13-17, 2019, Beijing, China. (poster)
  
 ===== 2018 ===== ===== 2018 =====
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