An expandable kinetic Monte Carlo platform for modelling electron transport through chiral molecules

[2601.17525] An expandable kinetic Monte Carlo platform for modelling electron transport through chiral molecules Skip to main content Search Submit Donate Log in Condensed Matter > Mesoscale and Nanoscale Physics arXiv:2601.17525 (cond-mat) [Submitted on 24 Jan 2026 ( v1 ), last revised 28 Aug 2026 (this version, v4)] Title: An expandable kinetic Monte Carlo platform for modelling electron transport through chiral molecules Authors: Silvia Giménez-Santamarina , Andrés Mora Martínez , Gérliz M. Gutiérrez-Finol , Alejandro Gaita-Ariño View PDF HTML (experimental) Abstract: Chirality from molecular structures interacts with the spin angular momentum of electrons and photons giving rise to a variety of interesting phenomena. Among these, the observation of spin selective transport at room temperature is particularly attractive for the development of functional spintronic devices. During the past twenty five years, two effects have attracted considerable experimental and theoretical attention: electric Magnetochiral Anisotropy (eMChA) and Chirality Induced Spin Selectivity (CISS). In spite of the large body of work devoted to these phenomena, there is still no clear agreement on their microscopic origin(s). It even remains an open question whether eMChA and CISS arise from fundamentally different mechanisms or whether they are different experimental manifestations of the same underlying microscopic effects. In this work, we have developed the core of an efficient kinetic Monte Carlo code for the modeling of electron transport under an applied voltage, where the alpha and beta spin channels are treated independently. Each transport channel is characterized through its intrinsic electron mobility and an effective coupling between charge motion, spin, and chirality. This framework makes it possible to quantify the spin filtering that emerges from the interplay of these properties. From a set of simple rules emerges a voltage- and field-dependent effect that vanishes at low bias and shows the asymmetry between positive and negative voltages that is typically reported in electrical magnetochiral anisotropy experiments. We then move on to relate the internal parameters of our code with parameterization that has been used to describe the eMChA effect. Subjects: Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Cite as: arXiv:2601.17525 [cond-mat.mes-hall] (or arXiv:2601.17525v4 [cond-mat.mes-hall] for this version) https://doi.org/10.48550/arXiv.2601.17525 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Silvia M. Gimenez-Santamarina [ view email ] [v1] Sat, 24 Jan 2026 16:52:12 UTC (102 KB) [v2] Wed, 15 Jul 2026 15:31:09 UTC (1,436 KB) [v3] Mon, 20 Jul 2026 14:51:04 UTC (1,451 KB) [v4] Fri, 28 Aug 2026 09:33:31 UTC (2,985 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mes-hall < prev | next > new | recent | 2026-01 Change to browse by: cond-mat References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab)

Related documents

• An expandable kinetic Monte Carlo platform for modelling electron transport through chiral molecules#684338
• Constrained functional priors for Bayesian inference of hot QCD matter#793025
• Constrained functional priors for Bayesian inference of hot QCD matter#789021
• Chem Lab Simulations, No. 1 and No. 2.#333279
• Molecular Simulation Frameworks for Mechanistic Investigation of Complex Nanomaterials#983499