I am a computational physical-chemist with an interest in modelling the electronic structure of molecular and extended systems by developing multi-scale methods (QM/QM, QM/MM) that combine different levels of theory (DFT and beyond) to achieve high accuracy with reduced computational costs. I also use DFT for applications and collaborations with experimental groups.
In recent years I started working with classical molecular dynamics for modelling the tribology of lubricants in confined and extreme conditions, e.g. under shear and high pressure.
et al., 2016, A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase, Journal of Chemical Theory and Computation, Vol:12, ISSN:1549-9618, Pages:2689-2697
Stella M, Bennie SJ, Manby FR, 2015, Computational study of adsorption of cobalt on benzene and coronene, Molecular Physics, Vol:113, ISSN:0026-8976, Pages:1858-1864
et al., 2015, Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set, The Journal of Chemical Physics, Vol:143, ISSN:0021-9606, Pages:024105-024105
et al., 2012, A Simple, Exact Density-Functional-Theory Embedding Scheme, Journal of Chemical Theory and Computation, Vol:8, ISSN:1549-9618, Pages:2564-2568
Stella M, 2016, Quantum embedding for molecular systems: a projection-operator approach