lvn-group

Publications

Legend

  • ✉️ = Corresponding Author
  • ⭐ = Highlight / Flagship Paper
  • 🔑 = Major Leadership Contribution

Publications as an Independent PI (since June 2019)

15 outcomes, of which:

  • 📝 11 research articles, 7 as corresponding author
  • 📖 2 invited book chapters
  • 🌍 2 international conference proceedings

Includes flagship collaborations in JACS and Angewandte Chemie with Prof. Cronin and independent corresponding-author papers in Dalton Transactions, Inorganic Chemistry, ACS Au, and Frontiers in Chemistry.

2025

  • Dixit, A., Ghosh, R., Jacobs, J., Kumar, N., Vilà-Nadal, L.✉️, Asenov, A., Paul, D. J. and Georgiev, V. (2025). Nanowire behavior under the influence of polyoxometalates: a comparative study of depletion and enhancement modes. Solid-State Electronics, 228, 109145. doi:10.1016/j.sse.2025.109145
  • Lakhanpal, V., Guillén-Soler, M., Vilà-Nadal, L., Long, D.-L. and Cronin, L. (2025). Compression of molybdenum blue polyoxometalate cluster rings. Journal of the American Chemical Society, 147(12), 10579–10586. doi:10.1021/jacs.5c00187

2024

  • Jacobs, J., Vilà-Nadal, L. and Georgiev, V. (2024). Atomistic modeling of [W18O54(SeO3)2]4– polyoxometalates (POM) molecules in the presence of counter-cations. In: IEEE 24th International Conference on Nanotechnology (NANO), Gijón, Spain, pp. 141–145. doi:10.1109/NANO61778.2024.10628858
  • Thompson, J. A. and Vilà-Nadal, L.✉️ (2024). Computation of 31P NMR chemical shifts in Keggin-based lacunary polyoxotungstates. Dalton Transactions, 53(2), 564–571. doi:10.1039/D3DT02694A

2023

  • Malcolm, D. and Vilà-Nadal, L.✉️ (2023). Computational study into the effects of countercations on the [P8W48O184]40– polyoxometalate wheel. ACS Organic & Inorganic Au, 3(5), 274–282. doi:10.1021/acsorginorgau.3c00014
  • Thompson, J. A., González-Cabaleiro, R. and Vilà-Nadal, L.✉️ (2023). Reducing systematic uncertainty in computed redox potentials for aqueous transition-metal-substituted polyoxotungstates. Inorganic Chemistry, 62(31), 12260–12271. doi:10.1021/acs.inorgchem.3c01115

2022

  • Malcolm, D. and Vilà-Nadal, L.✉️ (2022). Transition metal oxide–based storage materials. In: Ruiz Rubio, L., Vilas Vilela, J. L., Artetxe, B. and Gutiérrez-Zorrilla, J. M. (eds.) Polyoxometalates: Advances, Properties, and Applications. Jenny Stanford Publishing, pp. 243–274. doi:10.1201/9781003277446-6
  • Chen, J.-J. et al. (2022). Effective storage of electrons in water by the formation of highly reduced polyoxometalate clusters. Journal of the American Chemical Society, 144(20), 8951–8960. doi:10.1021/jacs.1c10584

2021

  • González-Cabaleiro, R., Thompson, J. A. and Vilà-Nadal, L.✉️ (2021). Looking for options to sustainably fixate nitrogen. Are molecular metal oxides catalysts a viable avenue? Frontiers in Chemistry, 9, 742565. doi:10.3389/fchem.2021.742565
  • Vilà-Nadal, L.✉️ (2021). POMzites: a roadmap for inverse design in metal oxide chemistry. International Journal of Quantum Chemistry, 121(5), e26493. doi:10.1002/qua.26493
  • Lapham, P., Vilà-Nadal, L., Cronin, L. and Georgiev, V. P. (2021). Influence of the contact geometry and counterions on the current flow and charge transfer in polyoxometalate molecular junctions: a DFT study. Journal of Physical Chemistry C, 125(6), 3599–3610. doi:10.1021/acs.jpcc.0c11038

2020

  • Vilà-Nadal, L. ; Miras, H. N. (2021). Coordination Chemistry in Polyoxometalates and Metal Clusters. In Comprehensive Coordination Chemistry III, eds. E. C. Constable, G. Parkin and L. Que Jr, Elsevier, pp. 118–154. DOI: 10.1016/B978-0-12-409547-2.14930-3. (Accepted for publication in 2020)

2019

  • Zhan, C.-H., Zheng, Q., Long, D.-L., Vilà-Nadal, L. and Cronin, L. (2019). Controlling the reactivity of the [P8W48O184]40– inorganic ring and its assembly into POMZite inorganic frameworks with silver ions. Angewandte Chemie International Edition, 131(48), 17442–17446. doi:10.1002/anie.201911170
  • Janusson, E., de Kler, N., Vilà-Nadal, L., Long, D.-L. and Cronin, L. (2019). Synthesis of polyoxometalate clusters using carbohydrates as reducing agents leads to isomer-selection. Chemical Communications, 55(41), 5797–5800. doi:10.1039/C9CC02361
  • Mathew, P. T., Fang, F., Vilà-Nadal, L., Cronin, L. and Georgiev, V. (2019). First principle simulations of current flow in inorganic molecules: polyoxometalates (POMs). In: EUROSOI-ULIS 2019, Grenoble, France. doi:10.1109/EUROSOI-ULIS45800.2019.9041869

Preprints & Works in Progress

Unpublished or under review manuscripts, ChemRxiv

In addition to peer-reviewed publications, we actively share results through ChemRxiv to accelerate discovery and give students early recognition. Since 2022, my group has posted 6 preprints with over 3,500 combined downloads and early citations, reflecting strong community engagement and visibility.

  1. 🧩 Exploring the Theoretical Landscape of the Hexalacunary Wells-Dawson Anion: A Comprehensive Study
    Daniel Malcolm, Laia Vilà-Nadal. Posted July 2024. 308 downloads.
  2. 🧱 First steps in the inverse design of porous metal oxide materials: lacunary Wells-Dawson anion
    Daniel Malcolm, Laia Vilà-Nadal. Posted September 2022. 725 downloads.
  3. ⚡ Structural and Electronic Properties of Aqueous Transition-Metal-Substituted Polyoxotungstates
    Jake Thompson, Rebeca Gonzalez-Cabaleiro, Laia Vilà-Nadal. Posted November 2022. 385 downloads.
  4. 💡 Advanced Modelling of Polyoxometalate Counter-Cations: Bridging Explicit Counter-Cation Inclusion and Solvent Effects for Electronic Applications
    Jake Jacobs, Maria Jose Aliaga-Gosalvez, Vihar P. Georgiev, Laia Vilà-Nadal. Posted August 2024. 447 downloads.
  5. 🌿 IR of Vanillin: A classic study with a twist
    Michael Nicolaou, Hans Senn, Emma Gibson, Laia Vilà-Nadal. Posted November 2023. 1,640 downloads, 2 citations.

Archive (Before 2019)

Earlier publications from my PhD and postdoctoral research, before establishing the LVN-group at Glasgow. These laid the foundation for our current focus on digital-experimental inorganic design.

1. Rodríguez-Fortea, A., Vilà-Nadal, L. and Poblet, J.M. (2008). Hydration of hydrogentungstate anions at different pH conditions: a Car–Parrinello molecular dynamics study. Inorganic Chemistry, 47(17), 7745–7750. doi:10.1021/ic8007766
Why it matters: Early PhD work, this was my first high-impact international journal article, establishing me as a computational chemist with expertise in molecular oxides.

2. Vilà-Nadal, L. et al. (2009). Nucleation mechanisms of molecular oxides: assembly–disassembly of [W6O19]2– by theory and mass spectrometry. Angewandte Chemie International Edition, 48(30), 5452–5456. doi:10.1002/anie.200901348 ⭐
Why it matters: My first collaboration with Prof. Lee Cronin, published in a flagship journal. This paper marked a turning point, showing that computation and experiment could be combined to tackle molecular mechanisms. At a difficult time during my PhD when I considered leaving science, this collaboration gave me confidence and direction, and it became the seed of the digital-experimental approach that later defined my independent vision.

3. Busche, C., Vilà-Nadal, L., et al. (2014). Design and fabrication of memory devices based on nanoscale polyoxometalate clusters. Nature, 515, 545-549. doi:10.1038/nature13951 ⭐ (First co-author)
Why it matters: A breakthrough Nature paper where I was first co-author. This work demonstrated that polyoxometalates can function in real electronic memory devices, bridging molecular chemistry and applied technology. It gave me international visibility and showed that my contributions can deliver innovation with genuine technological potential. It remains one of the highlights of my career.

4. Miras, H.N., Vilà-Nadal, L. and Cronin, L. (2014). Polyoxometalate-based open frameworks (POM-OFs). Chemical Society Reviews, 43(16), 5679–5699. doi:10.1039/c4cs00097h
Why it matters: A major invited review in the RSC’s highest-profile review journal. This positioned me as a recognised voice of authority in the emerging area of POM frameworks.

5. Vilà-Nadal, L. and Cronin, L. (2017). Design and synthesis of polyoxometalate-framework materials from cluster precursors. Nature Reviews Materials, 2, 17054. doi:10.1038/natrevmats.2017.54 ⭐
Why it matters: A landmark review in Nature Reviews consolidating my leadership in POM chemistry, bridging molecular inorganic design and functional materials, it is an enduring reference point.