Imperial College London

DrMartinaStella

Faculty of EngineeringDepartment of Materials

Research Associate
 
 
 
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Contact

 

m.stella

 
 
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Location

 

Royal School of MinesSouth Kensington Campus

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Summary

 

Summary

SUMMARY

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.

bIOGRAPHY

Publications

Journals

Bennie SJ, van der Kamp MW, Pennifold RCR, 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

Bennie SJ, Stella M, Miller TF, 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

Manby FR, Stella M, Goodpaster JD, 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

Thesis Dissertations

Stella M, 2016, Quantum embedding for molecular systems: a projection-operator approach

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