Lia Sotorríos

Dr

Personal profile

Overview

Lia is a Research Associate working in the Leach group. As a computational chemist, she uses quantum chemistry tools, mainly DFT methods (Density Functional Theory) to study diverse chemical reactions. From purely organic reactions to multi-metallic systems, Lia focuses on the elucidation of reaction mechanisms and analyses the electronic structure of the involved species.

Lia is funded by the  multidisciplinary 5-year programme grant "Boron, Beyond the Reagent"collaborating with Prof Guy Lloyd-Jones (University of Edinburgh) in the development of solvation methods for the description of boron-based reactivity.

Biography

Lia completed her PhD in computational chemistry in 2020 at the University of the Basque Country (UPV/EHU) under the supervision of Prof Enrique Gómez-Bengoa. Her thesis consisted of mechanistic studies on diverse organic and organometallic reactions.

She then obtained a position in Heriot-Watt University to work with Prof Stuart Macgregor. The focus of her research was the modelling of organometallic reactivity and analysis of the electronic structure and bonding of heterobimetallic complexes. This work was in collaboration with Prof Mike Whittlesey of Bath University and funded by the EPSRC.

After three years in Edinburgh, she joined the Leach group in Sep 2023.

My collaborations

Ongoing collaborations include:

Methodological knowledge

Lia's expertise lies in several quantum theory methods:

  • Density Functional Theory (DFT)
  • Periodic DFT
  • Multi-configurational self-consistent field (MCSCF) methods

She also has experience with electronic structure analysis methods such as Quantum Theory of Atoms In Molecules (QTAIM), Natural Orbitals (NBO, NLMO, etc), Non-Covalent Interactions (NCI, IGMH, etc) and more.

To use these methods, she has training in the software:

  • Gaussian
  • ORCA
  • Amsterdam Modelling Suite (AMS, previously ADF)
  • CP2K
  • Molpro
  • NBO
  • Crystal Explorer
  • NCIplot
  • MultiWFN
  • AIMAll

Teaching

Currently doing tutoring work in Fundamentals of Chemistry (CHEM10111).

 

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