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science:publications:accueil [2020/03/09 08:47]
cicaluga [2020]
science:publications:accueil [2020/03/09 08:50] (Version actuelle)
cicaluga [2019]
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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
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    * **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
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    * **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
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    * **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
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    * **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 =====
science/publications/accueil.txt · Dernière modification: 2020/03/09 08:50 par cicaluga