48. DFT meets Bayesian inference: creating a framework for the assignment of calculated vibrational frequencies.
Nicolaou M., Senn H. M., Gibson E., González Jiménez M., Vilà-Nadal L.
Digital Discovery, 2026, 5, 592–602.
DOI: 10.1039/D5DD00453E
47. Nanowire behavior under the influence of polyoxometalates: a comparative study of depletion and enhancement modes.
Dixit A., Ghosh R., Jacobs J., Kumar N., Vilà-Nadal L., Asenov A., Paul D. J., Georgiev V.
Solid-State Electronics, 2025, 228, 109145.
DOI: 10.1016/j.sse.2025.109145
46. Compression of molybdenum blue polyoxometalate cluster rings.
Lakhanpal V., Guillén-Soler M., Vilà-Nadal L., Long D.-L., Cronin L.
Journal of the American Chemical Society, 2025, 147, 10579–10586.
DOI: 10.1021/jacs.5c00187
45. Computation of 31P NMR chemical shifts in Keggin-based lacunary polyoxotungstates.
Thompson J. A., Vilà-Nadal L.
Dalton Transactions, 2024, 53, 564–571.
DOI: 10.1039/D3DT02694A
44. Computational study into the effects of countercations on the [P₈W₄₈O₁₈₄]⁴⁰⁻ polyoxometalate wheel.
Malcolm D., Vilà-Nadal L.
ACS Organic & Inorganic Au, 2023, 3(5), 274–282.
DOI: 10.1021/acsorginorgau.3c00014
43. Reducing systematic uncertainty in computed redox potentials for aqueous transition-metal-substituted polyoxotungstates.
Thompson J. A., González-Cabaleiro R., Vilà-Nadal L.
Inorganic Chemistry, 2023, 62(31), 12260–12271.
DOI: 10.1021/acs.inorgchem.3c01115
42. Effective Storage of Electrons in Water by the Formation of Highly Reduced Polyoxometalate Clusters.
Chen J.-J., Vilà-Nadal L., Solé-Daura A., Chisholm G., Minato T., Busche C., Zhao T., Kandasamy B., Ganin A. Y., Smith R. M., Colliard I., Carbó J. J., Poblet J. M., Nyman M., Cronin L.
Journal of the American Chemical Society, 2022, 144(20), 8951–8960.
DOI: 10.1021/jacs.1c10584
41. Looking for Options to Sustainably Fixate Nitrogen, Are Molecular Metal Oxide Catalysts a Viable Avenue?
González-Cabaleiro R., Thompson J. A., Vilà-Nadal L.
Frontiers in Chemistry, 2021, 9, 742565.
DOI: 10.3389/fchem.2021.742565
40. Influence of the Contact Geometry and Counterions on the Current Flow and Charge Transfer in Polyoxometalate Molecular Junctions: A Density Functional Theory Study.
Lapham P., Vilà-Nadal L., Cronin L., Georgiev V. P.
Journal of Physical Chemistry C, 2021, 125(6), 3599–3610.
DOI: 10.1021/acs.jpcc.0c11038
29. POMzites: a roadmap for inverse design in metal oxide chemistry.
Vilà-Nadal L.
International Journal of Quantum Chemistry, 2021, 121(5), e26493.
DOI: 10.1002/qua.26493
38. Controlling the Reactivity of the [P₈W₄₈O₁₈₄]⁴⁰⁻ Inorganic Ring and Its Assembly into POMZite Inorganic Frameworks with Silver Ions.
Zhan C.-H., Zheng Q., Long D.-L., Vilà-Nadal L., Cronin L.
Angewandte Chemie International Edition, 2019, 58, 17282–17286.
DOI: 10.1002/anie.201911170
37. Synthesis of polyoxometalate clusters using carbohydrates as reducing agents leads to isomer-selection.
Janusson E., de Kler N., Vilà-Nadal L., Long D.-L., Cronin L.
Chemical Communications, 2019, 55, 5797–5800.
DOI: 10.1039/C9CC02361E
36. Investigating the Formation of Giant {Pd72}Prop and {Pd84}Gly Macrocycles using NMR, HPLC and Mass Spectrometry.
Christie L. G., Asche S., Mathieson J. S., Vilà-Nadal L., Cronin L.
Journal of the American Chemical Society, 2018, 140, 9379–9382.
DOI: 10.1021/jacs.8b05059
35. Redox Tuning the Weakley Sandwich POM Archetype for the Oxygen Evolution Reaction.
Martin-Sabi M., Soriano-López J., Winter R. S., Chen J.-J., Vilà-Nadal L., Long D.-L., Galán-Mascarós J. R., Cronin L.
Nature Catalysis, 2018, 1, 208–213.
DOI: 10.1038/s41929-018-0037-1
34. Heteroanion template controlled self-sorting and assembly of electronically active nanoscale cross-shaped polyoxometalate clusters.
Zheng Q., Vilà-Nadal L., Lang Z., Chen J.-J., Long D.-L., Mathieson J. S., Poblet J. M., Cronin L.
Journal of the American Chemical Society, 2018, 140, 2595–2601.
DOI: 10.1021/jacs.7b11982
33. Design and synthesis of polyoxometalate-framework materials from cluster precursors.
Vilà-Nadal L., Cronin L.
Nature Reviews Materials, 2017, 2, 17054.
DOI: 10.1038/natrevmats.2017.54
32. A metamorphic inorganic framework that can be switched between eight single-crystalline states.
Zhan C., Cameron J. M., Gabb D., Boyd T., Winter R. S., Vilà-Nadal L., Mitchell S. G., Glatzel S., Breternitz J., Gregory D. H., Long D.-L., Macdonell A., Cronin L.
Nature Communications, 2017, 8, 14185.
DOI: 10.1038/ncomms14185
31. Investigating the transformations of polyoxoanions using mass spectrometry and molecular dynamics.
Cameron J. M., Vilà-Nadal L., Winter R. S., Iijima F., Murillo J. C., Rodríguez-Fortea A., Oshio H., Poblet J. M., Cronin L.
Journal of the American Chemical Society, 2016, 138, 8765–8773.
DOI: 10.1021/jacs.6b02245
30. Trapping the δ isomer of the polyoxometalate-based Keggin cluster with a tripodal ligand.
Sartzi H., Miras H. N., Vilà-Nadal L., Long D.-L., Cronin L.
Angewandte Chemie International Edition, 2015, 54, 15708–15712.
DOI: 10.1002/ange.201505377
29. Following the reaction of heteroanions inside a {W18O56} polyoxometalate nanocage by NMR spectroscopy and mass spectrometry.
Zheng Q., Vilà-Nadal L., Busche C., Mathieson J. S., Long D.-L., Cronin L.
Angewandte Chemie International Edition, 2015, 54, 7895–7899.
DOI: 10.1002/anie.201502295
28. Comparison between bulk and FDSOI POM flash cell: a multi-scale simulation study.
Georgiev V. P., Amoroso S. M., Ali T. M., Vilà-Nadal L., Busche C., Cronin L., Asenov A.
IEEE Transactions on Electron Devices, 2015, 62, 680–684.
DOI: 10.1109/TED.2014.2378378
27. Design and fabrication of memory devices based upon nanoscale polyoxometalate clusters.
Busche C., Vilà-Nadal L., Yan J., Miras H. N., Long D.-L., Georgiev V., Asenov A., Pedersen R., Gadegaard N., Mirza M., Paul D., Poblet J. M., Cronin L.
Nature, 2014, 515, 545–549.
DOI: 10.1038/nature13951
26. Polyoxometalate based open-frameworks (POM-OFs).
Miras H. N., Vilà-Nadal L., Cronin L.
Chemical Society Reviews, 2014, 43, 5679–5699.
DOI: 10.1039/C4CS00097H
25. Optimization and evaluation of variability in the programming window of a flash cell with molecular metal-oxide storage.
Georgiev V., Markov S., Vilà-Nadal L., Busche C., Cronin L., Asenov A.
IEEE Transactions on Electron Devices, 2014, 61, 2019–2026.
DOI: 10.1109/TED.2014.2315520
24. Formation, self-assembly and transformation of a transient selenotungstate building block into clusters, chains and macrocycles.
Cameron J., Gao J., Vilà-Nadal L., Long D.-L., Cronin L.
Chemical Communications, 2014, 50, 2155–2157.
DOI: 10.1039/C3CC49293A
23. Towards polyoxometalate-cluster based nano-electronics.
Vilà-Nadal L., Mitchell S. G., Markov S., Busche C., Georgiev V., Asenov A., Cronin L.
Chemistry – A European Journal, 2013, 19, 16502–16511.
DOI: 10.1002/chem.201301631
22. Polyoxometalate {W18O54XO6} clusters with embedded redox active main group templates as localized ‘inner-sphere’ radicals.
Vilà-Nadal L., Peuntinger K., Busche C., Yan J., Lüders D., Long D.-L., Poblet J. M., Guldi D. M., Cronin L.
Angewandte Chemie International Edition, 2013, 52, 9695–9699.
DOI: 10.1002/anie.201303126
21. Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study.
Vilà-Nadal L., Rodríguez-Fortea A., Mitchell S., López X., Long D.-L., Poblet J. M., Cronin L.
Dalton Transactions, 2012, 41, 2264–2271.
DOI: 10.1039/C2DT11919F
20. Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters.
Vilà-Nadal L., Rodríguez-Fortea A., Mitchell S., Miras H. N., Cronin L., Poblet J. M.
Physical Chemistry Chemical Physics, 2011, 13, 20136–20145.
DOI: 10.1039/C1CP21209E
19. Combined theoretical and mass spectrometry study of the formation-fragmentation of small polyoxomolybdates.
Vilà-Nadal L., Wilson E. F., Miras H. N., Rodríguez-Fortea A., Cronin L., Poblet J. M.
Inorganic Chemistry, 2011, 50, 7811–7819.
DOI: 10.1021/ic200969h
18. Assembly of titanium embedded polyoxometalates with unprecedented structural feature.
McGlone T., Miras H. N., Vilà-Nadal L., Long D.-L., Poblet J. M., Cronin L.
Dalton Transactions, 2010, 39, 11599–11604.
DOI: 10.1039/C0DT01327G
17. Towards the accurate calculation of 183W NMR chemical shifts in polyoxometalates.
Vilà-Nadal L., Sarasa J. P., Rodríguez-Fortea A., Igual J., Kazansky L. P., Poblet J. M.
Chemistry – An Asian Journal, 2010, 5, 97–104.
DOI: 10.1002/chem.201301631
16. Theoretical analysis of the possible intermediates in the formation of [W6O19]2−.
Vilà-Nadal L., Rodríguez-Fortea A., Poblet J. M.
European Journal of Inorganic Chemistry, 2009, 34, 5125–5133.
DOI: 10.1002/ejic.200900714
15. Nucleation mechanisms of molecular oxides: a study of the assembly-dissassembly of [W6O19]2− using theory and mass spectrometry.
Vilà-Nadal L., Rodríguez-Fortea A., Yan L., Wilson E., Cronin L., Poblet J. M.
Angewandte Chemie International Edition, 2009, 48, 5452–5456.
DOI: 10.1002/anie.200901348
14. Hydration of hydrogentungstate anions at different pH conditions.
Rodríguez-Fortea A., Vilà-Nadal L., Poblet J. M.
Inorganic Chemistry, 2008, 47, 7745–7750
Conference Proceedings
13. Atomistic modelling of [W18O54(SeO₃)₂]⁴⁻ polyoxometalate (POM) molecules in the presence of counter-cations.
Jacobs J., Vilà-Nadal L., Georgiev V.
IEEE 24th International Conference on Nanotechnology (NANO), Gijón, Spain, 08–11 Jul 2024, 141–145.
DOI: 10.1109/NANO61778.2024.10628858
12. First Principle Simulations of Current Flow in Inorganic Molecules: Polyoxometalates (POMs).
Mathew P. T., Fang F., Vilà-Nadal L., Cronin L., Georgiev V.
Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon (EUROSOI-ULIS), Grenoble, France, 01–03 Apr 2019.
DOI: 10.1109/EUROSOI-ULIS45800.2019.9041869
11. Molecular based flash cell for low power flash application: optimization and variability evaluation.
Georgiev V., Vilà-Nadal L., Cronin L., Asenov A.
IEEE Xplore, 2018, 64–65.
DOI: 10.1109/NMDC.2017.8350505
10. FDSOI molecular flash cell with reduced variability for low power flash applications.
Georgiev V. P., Amoroso S. M., Vilà-Nadal L., Busche C., Cronin L., Asenov A.
44th European Solid State Device Research Conference (ESSDERC), Venice, Italy, 22–26 Sept. 2014.
DOI: 10.1109/ESSDERC.2014.6948833
9. Multi-scale computational framework for the evaluations of variability in the programing window of a flash cell with molecular storage.
Georgiev V., Markov S., Vilà-Nadal L., Busche C., Cronin L., Asenov A.
43rd European Solid-State Device Research Conference (ESSDERC), Bucharest, Romania, 16–20 Sept. 2013.
DOI: 10.1109/ESSDERC.2013.6818861
8. Molecular-Metal-Oxide-nanoelectronicS (M-MOS): Achieving the Molecular Limit.
Georgiev P., Markov S., Vilà-Nadal L., Asenov A., Cronin L.
16th International Workshop on Computational Electronics (IWCE), Nara, Japan, 4–7 June 2013.
7. Theoretical View on the Origin and Implications of Structural Distorsions in Polyoxometalates.
López X., Vilà-Nadal L., Aparicio X., Poblet J. M.
Physics Procedia, 2010, 8, 94–103.
DOI: 10.1016/j.phpro.2010.10.018
6. Formation mechanisms of small-size polyoxometalates: A combined theoretical study using static methods and Car-Parrinello molecular dynamics.
Rodríguez-Fortea A., Yan L. K., Vilà L., Poblet J. M.
Abstracts of Papers of the American Chemical Society, 2007, 234.
The 234th ACS National Meeting, Boston, MA, August 19–23, 2007.
Book Chapters & Dissertation
5. Transition Metal Oxide Based Storage Materials.
Malcolm D., Vilà-Nadal L.*
In: Rubio L. R., Artetxe B., Gutiérrez-Zorrilla J. M., Vilas J. L. (Eds.), Polyoxometalates: Advances, Properties, and Applications, 1st ed., Jenny Stanford Publishing, 2022.
DOI: 10.1201/9781003277446
4. Coordination chemistry in polyoxometalates and metal clusters.
Vilà-Nadal L., Miras H. N.
In: Constable E., Parkin G., Que L. (Eds.), Comprehensive Coordination Chemistry III, Academic Press, 2021.
DOI: 10.1016/B978-0-12-409547-2.14930-3
3. Self-assembly of molecular metal oxide nanoclusters.
Vilà-Nadal L., Cronin L.
In: Dronskowski R., Kikkawa S., Stein A. (Eds.), Handbook of Solid-State Chemistry, 2017.
DOI: 10.1002/9783527691036.hsscvol4003
2. Structural and Electronic Features of Wells-Dawson Polyoxometalates.
Vilà-Nadal L., Romo S., López X., Poblet J. M.
In: Hill C., Musaev D. G. (Eds.), Complexity in Chemistry and Beyond: Interplay Theory and Experiment, NATO Science for Peace and Security Series B: Physics and Biophysics, Springer, Dordrecht, 2012.
DOI: 10.1007/978-94-007-5548-2_10
1. Assembly and properties of polyoxometalates: a theoretical point of view.
Vilà-Nadal L.
PhD Dissertation, Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, defended 10 Feb 2011.
ISBN: 9788469421703
Preprints
(00 – numeration as not peer-reviewed)
06. Advanced Modelling of Polyoxometalate Counter-Cations: Bridging Explicit Counter-Cation Inclusion and Solvent Effects for Electronic Applications.
Jacobs J., Aliaga-Gosalvez M. J., Georgiev V. P., Vilà-Nadal L.
ChemRxiv, 2024.
DOI: 10.26434/chemrxiv-2024-z45x9
V1 posted 1 August 2024 – 261 downloads
05. Exploring the Theoretical Landscape of the Hexalacunary Wells-Dawson Anion: A Comprehensive Study.
Malcolm D., Vilà-Nadal L.
ChemRxiv, 2024.
DOI: 10.26434/chemrxiv-2024-2qfxx
V1 posted 18 June 2024 – 191 downloads
04. Ion-Pair Proximity in Cyclic Voltammetry and DFT studies of Aqueous Transition-Metal-Substituted Polyoxotungstates.
Thompson J., Todman F., Symes M., Vilà-Nadal L.
ChemRxiv, 2024.
DOI: 10.26434/chemrxiv-2024-kfdkg
V1 posted 18 June 2024 – 188 downloads
03. IR of Vanillin: A classic study with a twist.
Nicolaou M., Senn H., Gibson E., Vilà-Nadal L.
ChemRxiv, 2023.
DOI: 10.26434/chemrxiv-2023-72r06-v2
V1 posted 2 November 2023 – 1334 downloads
02. Structural and Electronic Properties of Aqueous Transition-Metal-Substituted Polyoxotungstates.
Thompson J., Gonzalez-Cabaleiro R., Vilà-Nadal L.
ChemRxiv, 2022.
DOI: 10.26434/chemrxiv-2022-db0z9
V1 posted 7 November 2022 – 267 downloads
01. First steps in the inverse design of porous metal oxide materials: lacunary Wells-Dawson anion.
Malcolm D., Vilà-Nadal L.
ChemRxiv, 2022.
DOI: 10.26434/chemrxiv-2022-db0z9
V1 posted 9 September 2022 – 695 downloads