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Computer simulation of water and electrolytes : force field development

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Scientic Supervisor / Contact Person

Name and Surname
Carlos Vega

Localization & Research Area

Faculty / Institute
Faculty of Chemical Science
Department
Physical Chemistry
Research Area
Chemistry (CHE), Physics (PHY)

MSCA & ERC experience

Research group / research team hosted any MSCA fellow?
Yes
Research group / research team have any ERC beneficiaries?
No

Research Team & Research Topic

Research Team / Research Group Name (if any)
Computer simulation of water and electrolytes : force field development
Website of the Research team / Research Group / Department
Brief description of the Research Team / Research Group / Department
Our group performs computer simulations of liquid and solids, with special interest in water.
In the past our group has developed successful models for water: TIP4P/2005 and TIP4P/ICE. We are experts in obtainin the phase diagram of water from computer simulations, and in determining nucleation rates for the crystallization of ice from supercooled water. Currently we are developing a force field for electrolytes denoted : Madrid-2019 force field.

259 publications, 24000 citations (Google scholar) h index : 70 (google scholar)
Associate Editor of the Journal of Chemical Physis
Research lines / projects proposed
Force field development of electrolytes

Studies on nucleation using the seeding technique

Polarizable force fields for water

Machine learning applied to water and electrolytes

Application requirements

Professional Experience & Documents
Brief CV of the candidate
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