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4 papers
An expandable kinetic Monte Carlo platform for modelling electron transport through chiral molecules
Silvia Giménez-Santamarina, Andrés Mora MartÃnez, Gérliz M. Gutiérrez-Finol +1
The paper presents a kinetic Monte Carlo simulation platform for modeling electron transport through chiral molecules, allowing the study of spin‑dependent filtering effects such a…
A scalable kinetic Monte Carlo platform enabling comprehensive simulations of charge transport dynamics in polymer-based memristive systems
Gerliz M. Gutiérrez-Finol, Kirill Zinovjev, Alejandro Gaita-Ariño +1
Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understa…
Harnessing Chiral Spin States in Molecular Nanomagnets for Quantum Technologies
Aman Ullah, Ziqi Hu, Juan Aragó +1
We present a theoretical framework to investigate spin chirality in molecular quantum systems. Focusing on a minimal three-spin-center model with antiferromagnetic exchange and sym…
A call for frugal modelling: two case studies involving molecular spin dynamics
Gerliz M. Gutiérrez-Finol, Aman Ullah, MarÃa González-Béjar +1
As scientists living through a climate emergency, we have a responsibility to lead by example, or to at least be consistent with our understanding of the problem. This common goal…