Martina Stella | ICTP

Martina Stella

Long-term Visiting Scientists

Long-term Visiting Scientist

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 Egan | Edward Danquah Donkor | Cesare Malosso | Solana Magalí Di Pino | Gonzalo Diaz Miron | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Alex Rodriguez ...

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

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

2015

Computational study of adsorption of cobalt on benzene and coronene

Molecular Physics (2015)

Stella, M. | Bennie, S.J. | 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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