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Head and shoulders photo of Ivan Scivetti with dark hair and beard.

Ivan
Scivetti
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I obtained my BEng and MEng in Nuclear Engineering in 2003 at the Institute Balseiro of the National University of Cuyo, Argentina. I completed my PhD in Physics at Queen's University Belfast in 2008. Following two years in the Nuclear Engineering department of Rolls-Royce, I joined the University of Liverpool as PDRA in 2011 to work first at the Surface Science Research Centre, and then at the Stephenson Institute of Renewable Energy. In March 2017, I became a member of the Scientific Computing Department at STFC where I work as computational scientist.​

My main research interest is the development and implementation of new computational methods for modelling and simulation of complex systems at the nano-scale level. I focus on the use of electronic structure codes to research novel materials and interfaces with applications in energy conversion and storage, as well as molecular electronics. Details of my work can be found in my ORCID profile (0000-0003-0506-6917).

At the SCD, I was first responsible for the implementation of the Empirical Valence Bond method into the DL_POLY_4 code [1]. This new feature incorporated chemical reactivity within the framework of classical molecular dynamics using nonreactive force fields, thus allowing the simulation of reactive phenomena for real experimental conditions at constant pressure and temperature.

I am currently working in the development of ALC_EQCM [2], a new computational code to build atomistic models from Electrochemical Quartz Crystal Microbalance experiments. The purpose is to use these models together with atomistic simulations to derive a quantitative fundamental insight of complex intercalation and electrodeposition processes.  ​


[1] Reactive molecular dynamics at constant pressure via nonreactive force fields: Extending the empirical valence bond method to the isothermal-isobaric ensemble. I. Scivetti, K. Se, A.M. Elena, I. Todorov. JPCA 124 (37), 7585-7597 (2020).

[2] ALC_​EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance, I. Scivetti and G. Teobaldi. Computational Materials Science (218), 111968, (2023).