Martina Stella

Long-term Visiting Scientists
Long-term Visiting Scientist
desk
Condensed Matter and Statistical Physics
+39 040 2240 369
mstella@ictp.it
+39 040 2240 369
mstella@ictp.it
LB-265
0000-0002-4348-1006

Martina Stella

I am a theoretical and computational chemist. My main interest is the development and application of DFT-based methods for the modelling of excited state processes in small as well as large scale molecular systems, going from single emitters and aminoacids to disordered systems and molecular crystals. I am a co-developer of the DFT code, BigDFT.

- Boltzmann Senior Fellow at ICTP 

- Research Associate at Imperial College London

- Post-doctoral researcher at King's College London

- Ph.D in theoretical and computational chemistry at University of Bristol

Publications

Journal article
2024
Aqueous solution chemistry in silico and the role of data-driven approaches
Chemical Physics Reviews (2024)
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Díaz Mirón | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Journal article
2024
Exploratory data science on supercomputers for quantum mechanical calculations
Electronic Structure (2024)
William Dawson | Louis Beal | Laura E Ratcliff | Martina Stella | Takahito Nakajima | Luigi Genovese
Journal article
2022
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Journal of Chemical Theory and Computation (2022)
Martina Stella | Kritam Thapa | Luigi Genovese | Laura E. Ratcliff
Journal article
2022
Probing disorder in 2CzPN using core and valence states
Physical Chemistry Chemical Physics (2022)
Nathalie K. Fernando | Martina Stella | William Dawson | Takahito Nakajima | Luigi Genovese | Anna Regoutz | Laura E. Ratcliff
Journal article
2021
Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation on MoS2
2D Materials (2021)
Martina Stella | Christian D Lorenz | Maria Clelia Righi
Journal article
2020
Fast molecular compression by a hyperthermal collision gives bond-selective mechanochemistry
Physycal Review Letters (2020)
Martina Stella
Journal article
2020
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
The Journal of Chemical Physics (2020)
Laura E. Ratcliff | William Dawson | Giuseppe Fisicaro | Damien Caliste | Stephan Mohr | Augustin Degomme | Brice Videau | Viviana Cristiglio | Martina Stella | Marco D’Alessandro | Stefan Goedecker | Takahito Nakajima ...
Journal article
2020
Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory
Journal of Physical Chemistry Letters (2020)
Pi, J.M. | Stella, M. | Fernando, N.K. | Lam, A.Y. | Regoutz, A. | Ratcliff, L.E.
Journal article
2016
A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
Journal of Chemical Theory and Computation (2016)
Bennie, S.J. | Van Der Kamp, M.W. | Pennifold, R.C.R. | Stella, M. | Manby, F.R. | Mulholland, A.J.
Journal article
2015
Computational study of adsorption of cobalt on benzene and coronene
Molecular Physics (2015)
Stella, M. | Bennie, S.J. | Manby, F.R.
Journal article
2015
Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set
Journal of Chemical Physics (2015)
Bennie, S.J. | Stella, M. | Miller, T.F. | Manby, F.R.
Journal article
2012
A simple, exact density-functional-theory embedding scheme
Journal of Chemical Theory and Computation (2012)
Manby, F.R. | Stella, M. | Goodpaster, J.D. | Miller, T.F.

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