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authIdHal_s : kateryna-goloviznina

Ion pair free energy surface as a probe of ionic liquid structure

Kalil Bernardino , Kateryna Goloviznina , Margarida F. Costa Gomes , Agílio Pádua , Mauro Ribeiro et al.
Journal of Chemical Physics, 2020, 152 (1), pp.014103. ⟨10.1063/1.5128693⟩
Journal articles hal-02938701v1

Sodium diffusion in ionic liquid-based electrolytes for Na-ion batteries: the effect of polarizable force fields

Arianna Massaro , Jocasta Avila , Kateryna Goloviznina , Ivan Rivalta , Claudio Gerbaldi et al.
Physical Chemistry Chemical Physics, 2020, 22, pp.20114-20122. ⟨10.1039/D0CP02760J⟩
Journal articles hal-02938881v1
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Transferable, Polarizable Force Field for Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

Kateryna Goloviznina , Zheng Gong , Margarida F. Costa Gomes , Agílio Pádua
Journal of Chemical Theory and Computation, 2021, 17 (3), pp.1606-1617. ⟨10.1021/acs.jctc.0c01002⟩
Journal articles hal-03102805v1

Polarisable Force Field for Molecular Dynamics Simulations of Ionic Liquids

Kateryna Goloviznina , Margarida Costa Gomes , Agílio Pádua
10th International Conference of Chemistry Toulouse-Kiev, ICTK10, Jun 2019, Toulouse, France.
Conference poster hal-02166183v1
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MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti , Camille Bacon , Roxanne Berthin , Alessandra Serva , Laura Scalfi et al.
Journal of Chemical Physics, 2022, 157 (18), pp.184801. ⟨10.1063/5.0101777⟩
Journal articles hal-03843736v1

Charge transfer and polarisability in ionic liquids: a case study

Frederik Philippi , Kateryna Goloviznina , Zheng Gong , Sascha Gehrke , Barbara Kirchner et al.
Physical Chemistry Chemical Physics, 2022, 24 (5), pp.3144-3162. ⟨10.1039/d1cp04592j⟩
Journal articles hal-03644382v1
Image document

The CL &Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

Kateryna Goloviznina , Zheng Gong , Agílio Pádua
WIREs Computational Molecular Science, 2021, ⟨10.1002/wcms.1572⟩
Journal articles hal-03365754v1

Prediction Dispersion and Induction Components for Polarizable Molecular Simulations of Ionic Liquids

Kateryna Goloviznina , Margarida Costa Gomes , Agílio Pádua
8th Congress on Ionic Liquids, COIL-8, May 2019, Beijing, China.
Conference poster hal-02136586v1

Improved carbon dioxide absorption in double-charged ionic liquids

Jocasta Avila , Fernando Lepre , Kateryna Goloviznina , Lorenzo Guazzelli , Christian Silvio Silvio Pomelli et al.
Physical Chemistry Chemical Physics, 2021, 23, pp.23130-23140. ⟨10.1039/D1CP02080C⟩
Journal articles hal-03365783v1

Ambient energy dispersion and long-term stabilisation of large graphene sheets from graphite using a surface energy matched ionic liquid†

Justin Freeman , Kateryna Goloviznina , Hua Li , Martin Saunders , Gregory Warr et al.
Journal of Ionic Liquids, 2021, 1 (1), pp.100001. ⟨10.1016/j.jil.2021.100001⟩
Journal articles hal-03365774v1

Transferable, Polarizable Force Field for Ionic Liquids

Kateryna Goloviznina , José N. Canongia Lopes , Margarida Costa Gomes , Agílio Pádua
Journal of Chemical Theory and Computation, 2019, 15 (11), pp.5858-5871. ⟨10.1021/acs.jctc.9b00689⟩
Journal articles hal-02406379v1