2025 

"Synthesis, Redox Chemistry, and Electronic Structures of bis-di(silylamido)silane f- element Complexes" Benjamin Réant, S. Genevieve Duggan, John Seed, Pere Miró, and Conrad Goodwin, Inorg. Chem. 2025, ASAP (DOI: 10.26434/chemrxiv-2025-4v72t-v2)

"Alkali Counterion-Dependent Crystallization of Uranium(IV)–Chloro Structural Units" Madeline C. Shore, Jennifer N. Wacker, Pere Miró, Jeffery A. Bertke, and Karah E. Knope, Inorg. Chem. 2025, 64, 29, 14799–14809 (DOI: 10.1021/acs.inorgchem.5c00822)

"Nb-Dopant Changes the Regioselectivity of Proton-Coupled Electron Transfer in a Polyoxovanadate-Alkoxide" Shannon E. Cooney, Thompson V. Marinho, S. Genevieve Duggan, Dominic Shiels, William W. Brennessel, Pere Miró, and Ellen M. Matson, JACS Au, 2025, 5, 7, 3433–3443 (DOI: 10.1021/jacsau.5c00482)

"Lanthanoid-, Yttrium-, and Thorium-Centered Polyoxopalladates" Doctor Stephen, Alexander Roseborough, Dhruba R. Paudel, Pere Miró, and May Nyman*, Inorg. Chem. 2025, 64, 25, 12658–1266 (DOI: 10.1021/acs.inorgchem.5c01282)

"Lanthanide Differentiation Using Acetylacetonate: Insights into the Solution Speciation and Crystallization Behavior of Homo- and Heterometal Complexes" Morgan A. McDonald, Frenio A. Redeker, Paschal Akubuiro, Pere Miró, Jeffery A. Bertke, Kaveh Jorabchi, and Karah E. Knope, Eur. J. Inorg. Chem. 2025, 28 (16), e202500171 (DOI: 10.1002/ejic.202500171)

"Engineering mechanisms of proton-coupled electron transfer to a titanium-substituted polyoxovanadate–alkoxide" Shannon E. Cooney, S. Genevieve Duggan, M. Rebecca A. Walls, Noah J. Gibson, James M. Mayer,  Pere Miró, and  Ellen M. Matson, Chem. Sci., 2025, 16, 2886-2897 (DOI: 10.1039/D4SC06468B)

"Nucleation Roadmap of Reduced Polyoxovanadate-Alkoxide Clusters" S. Genevieve Duggan, S. M. Gulam Rabbani, and Pere Miró, Inorg. Chem. 2025, 64, 8, 3790–3795 (DOI: 10.1021/acs.inorgchem.4c04759)

"Electronic Structure of Molybdenum Chalcogenide Clusters as Supports for Low-Valent Actinides" Pere Miró and S. Genevieve Duggan, Dalton Trans, 2025, 54, 8510-8517 (DOI: 10.1039/D4DT02911A)

2023 

R. Bhattacharjee, E. T. Hare, P. Miró. "Structure, Properties, and Reactivity of Polyoxocationic Zirconium and Hafnium Clusters: A Computational Investigation." Inorg. Chem., 2023, 62, 13, 5081–5087. (DOI: 10.1021/acs.inorgchem.2c04142)

2022 

R. Bhattacharjee and P. Miró. "Aqueous Speciation of Tetravalent Actinides in the Presence of Chloride and Nitrate Ligands." Inorg. Chem., 2022, 61, 37, 14718-14725. (DOI: 10.1021/acs.inorgchem.2c02064)

S. M. G. Rabbani and P. Miró. "Computational Insights into Iron Heterometal Installation in Polyoxovanadate–Alkoxide Clusters." Inorg. Chem., 2022, 62, 5, 1797-1803. (DOI: 10.1021/acs.inorgchem.1c03589)

L. Steiner, A. J. Achazi, B. Vlaisavljevich, P. Miró, B. Paulus, and A.-M. Kelterer "Samarium Diiodide Acting on Acetone: Modeling Single Electron Transfer Energetics in Solution." Molecules 2022, 27, 8673. (DOI: 10.3390/molecules27248573)

J. Murillo, R. Bhowmick, K. L. M. Harriman, A. Gomez-Torres, J. Wright, P. Miró, A. Metta-Magaña, M. Murugesu, B. Vlaisavljevich, and S. Fortier :Actinide Arene-Metalates: 2. A Neutral Uranium Bis(Anthracenide) Complex and Elucidation of its Electronic Structure" Chem. Commun. 2022, 58, 9112-9115. (DOI: 10.1039/D2CC03238D)

D. Perales, R. R. Bhowmick, M. Zeller, P. Miró, B. Vlaisavljevich, and S. C. Bart "Isolation of Uranium(III) Primary Phosphido Complexes" Chem. Commun. 2022, 58, 9630-9633. (DOI: 10.1039/D2CC02207A)

M. Ramezanitaghartapeh, A. J. Achazi, A. Soltani, P. Miró, P. J. Mahon, A. F. Hollenkamp, and M. Musameh "Sustainable cyanide-C60 fullerene cathode to suppress the lithium polysulfides in a lithium-sulfur battery." Sustainable Materials and Technologies, 2022, 32, e00403. (DOI: 10.1016/j.susmat.2022.e00403)

2021 

J. Murillo, R. Bhowmick, K. L. M. Harriman, A. Gomez-Torres, J. Wright, R. Meulenberg, P. Miró, A. Metta-Magaña, M. Murugesu, B. Vlaisavljevich, and S. Fortier "Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium-Arenide Sandwich Complexes." Chem. Sci. 2021, 12, 13360-13372. (DOI: 10.1039/D1SC03275E)

Gaylor, M. O.; Miró, P.; Vlaisavljevich, B.; Suduweli Kondage, A. A.; Barge, L. M.; Omaran, A.; Videau, P.; Swenson, V. A.; Leinen, L. J.; Fitch, N. W.; COle, K. L.; Stone, C.; Drummond, S. M.; Rageth, K.; Dewitt, L. R.; González Henao, S.; and Karanauskus, V. "Plausible Emergence and Self Assembly of a Primitive Phospholipid from ReducedPhosphorus on the Primordial Earth." Orig. Life Evol. Biosph. 2021, 51, 185-213. (DOI: 10.1007/s11084-021-09613-4)

Meyer, R. L.; Miró, P.; Brennessel, W. W.; and Matson, E. M. "O₂ Activation with a Sterically Encumbered, Oxygen-Deficient Polyoxovanadate-Alkoxide Cluster". Inorg. Chem. 2021, 60, 18, 13833-13843. ( DOI:10.1021/acs.inorgchem.1c00887)

Sarkar, A. M.; Seredea, G. A.; and Miró, P. "Computational Investigation of KICl₂ Iodination of Thiophene and its Electron-poor Derivatives". J. Phys. Org. Chem. 2021, 34 (6), e4190. (DOI: 10.1002/poc.4190)

Rabbani, S. M. G.; Achazi, A. A.; and Miró, P. "Computational Insights into the Nucleation of Mixed-Valent Polyoxovanadate Alkoxide Clusters". Inorg. Chem. 2021, 60 (10), 7262-7268. (DOI: 10.1021/acs.inorgchem.1c00337)

Fertig, A. A.; Rabbani, S. M. G.; Koch, M. D.; Brennessel, W. W.; Miró, P.; and Matson, E. M. "Physicochemical Implications of Surface Alkylation of High-valent, Lindqvist-type Polyoxovanadate-alkoxide Clusters". Nanoscale 2021, 13, 6162-6173. (DOI:10.1039/D0NR09201K)

2020 

Selvaratnam, B.; Koodali, R. T., and Miró, P. "Prediction of Optoelectronic Properties of Cu₂O Using Neural Network Potentials". Phys. Chem. Chem. Phys. 2020, 22 (16), 14910-14917. (DOI: 10.1039/D0CP01112F)

Selvaratnam, B.; Koodali, R. T., and Miró, P. "Application of Symmetry Functions to Large Chemical Spaces Using a Convolutional Neural Network". J. Chem. Inf. Model 2020, 60 (4), 1928-1935. (DOI: 10.1021/acs.jcim.9b00835)

2019

Tamang, S. R.; Achazi, A. J.; Rust, H. S.; Dhungana, P.; Miró, P.; and Hoefelmeyer, J. D. "Suzuki coupling catalyzed by chloro ({2-[mesityl (quinolin-8-yl-κN) boryl]-3, 5-dimethylphenyl} methyl-κC) palladium (II)". Tetrahedron 2019, 75 (16), 2365-2370. (DOI: 10.1016/j.tet.2019.03.001)

2018 

Pellizzeri, S.; Barona, M.; Bernales, V.; Miró, P.; Liao, P.; Gagliardi, L.; Snurr, R. Q.; Getman, R. B. "Catalytic Descriptors and Electronic Properties of Single-Site Catalysts for Ethene Dimerization to 1-Butene". Catalysis Today 2018, 312 (15), 149. (DOI: 10.1016/j.cattod.2018.02.024)

Ahmad, S.; Miró, P.; Audiffred, M; Heine, T. "Tuning the Electronic Structure of Graphene Through Alkali Metal and Halogen Atom Intercalation". Solid State Commun. 2018, 272, 22. (DOI: 10.1016/j.ssc.2018.01.002)

2016 

Miró, P.; Vlaisavljevich, B.; Gil, A.; Burns, P.C.; Nyman, M.; Bo, C.; "Self-assembly of Uranyl-peroxide Nanocapsules in Basic Peroxidic Environments". Chem. Eur. J. 2016, 22 (25), 8571. (DOI: 10.1002/chem.201600390)

Roeser, S.; Bozoglian, F.; Richmond, C. J.; League, A. B.; Ertem, M. Z.; Francas, L.; Miro, P. Benet-Buchholz, J.; Cramer, C. J.; Llobet, A.; "Water Oxidation Catalysis with Ligand Substituted Ru-bpp-type Complexes" Catalysis Science & Technology 2016, 6, 5088. (DOI: 10.1039/C6CY00197A)

Ghorbani-Asl, M.; Kuc, A.; Miró, P.; Heine, T.; "A Single Material Logical Junction Based on 2D Crystal PdS₂" Adv. Mater. 2016, 28 (5), 853. (DOI: 10.1002/adma.201504274)

Sures, D.; Molina, P. I.; Miró, P.; Zakharov, L. N.; Nyman, M.; "Cesium salts of niobo-tungstate isopolyanions with intermediate group V-group VI character" New. J. Chem. 2016, 40, 928. (DOI: 10.1039/C5NJ02914G)

2015

Jeong, S.; Yoo, D.; Ahn, M.; Miró, P.; Heine, T.; Cheon, J.; "Tandem intercalation strategy for single-layer nanosheets as an effective alternative to conventional exfoliation processes." Nat. Comm. 2015, 6, 5763. (DOI: 10.1038/ncomms6763)

Jung, W.; Lee, S.; Yoo, D.; Jeong, S., Miró, P.; Kuc, A.; Heine, T.; Cheon, J.; "Colloidal Synthesis of Single-Layer MSe2 (M= Mo, W) Nanosheets via Anisotropic Solution-Phase Growth Approach." J. Am. Chem. Soc. 2015, 137, 7266. DOI:10.1021/jacs.5b02772

Molina, P. I.; Sures, D. J.; Miró, P.; Zakharov, L. N.; Nyman, M.; "Bridging the opposite chemistries of tantalum and tungsten polyoxometalates" Dalton Trans. 2015, 44, 15813. (DOI: 10.1039/C5DT02290H)

2014

Zibouche, N.; Kuc, A.; Miró, P.; Heine, T.; "Noble-Metal Chalcogenide Nanotubes." Inorganics 2014, 2, 556. (DOI: 10.3390/inorganics2040556)

Miró, P.; Vlaisavljevich, B.; Hu, S.; Dzubak, A.; Cramer, C. J.; Spezia, R.; Gagliardi, L.; "Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications" J. Phys. Chem. C 2014, 118, 24730-24640. Correction: J. Phys. Chem. C 2015, 119, 15778. (DOI: 10.1021/jp504147s)

Miró, P.*; Jeong, S.; Cheon, J.; Heine, T.; "Hexagonal Transition Metal Chalcogenide Nanoflakes with Pronounced Lateral Quantum Confinement." Angew. Chem. Int. Ed. 2014, 53, 12624. (DOI: 10.1002/anie.201404704)

Sartorel, A.; Miró, P.; Carraro, M.; Bo, C.; Bonchio, M.; "Oxygenation in Aqueous solution by ruthenium mono-substituted polyoxotungstates:experimental and computational dissection of a Ru(III)-Ru(V) catalytic cycle." Chem. Eur. J. 2014, 20, 10932. (DOI: 10.1002/chem.201404088)

Miró, P.*; Audiffred, M.; Heine, T.; "An atlas of two-dimensional materials." Chem. Soc. Rev. 2014, 43, 6537. (DOI: 10.1039/C4CS00102H)

Miró, P.*; Ghorbani-Asl, M.; Heine, T.; "Two Dimensional Materials Beyond MoS₂: Noble Transition Metal Dichalcogenides." Angew. Chem. Int. Ed. 2014, 53, 3015. (DOI: 10.1002/anie.201309280)

Garcia-Ratés, M.; Miró, P.; Muller, A.; Bo, C.; Avalos, J.; "Encapsulated Water Inside Mo₁₃₂ Capsules: The Role of Long-Range Correlations of About 1 nm." J. Phys. Chem. 2014, 118, 5545. (DOI: 10.1021/jp411240u)

2013

Ono, T.; Planas, N.; Miró, P.; Ertem, M. Z.; Escudero Adan, E.; Benet-Buchholz, J.; Gagliardi, L.; Cramer, C. J.; Llobet, A.; "Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes." Chem. Cat. Chem. 2013, 5, 3897. (DOI: 10.1002/cctc.201300372)

Miró, P.*; Ghorbani-Asl, M.; Heine, T.; "Spontaneous Ripple Formation in MoS₂ Monolayers: Electronic Structure and Transport Effects." Adv. Mater. 2013, 25, 5473. (DOI: 10.1002/adma.201301492)

Vlaisavljevich, B.; Miró, P.; Ma, D.; Sigmon, G. S.; Burns, P. C.; Cramer, C. J.; Gagliardi, L.; "Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions" Chem. Eur. J. 2013, 19, 2937. (DOI: 10.1002/chem.201204149)

Miró, P.*; Cramer, C. J.; "Water clusters to nanodrops: a tight-binding density functional study" Phys. Chem. Chem. Phys. 2013, 15, 1837. (DOI: 10.1039/C2CP43305B)

Vaquer, L.; Miró, P.; Sala, X.; Bozoglian, F.; Masllorens, E.; Benet-Buchholz, J.; Fontrodona, X.; Parella, T.; Romero, I.; Roglans, A.; Rodriguez, M.; Bo, C.; Llobet, A.; "Understanding Electronic Ligand Perturbation over Successive Metal-Based Redox Potentials in Mononuclear Ruthenium-Aqua Complexes" Chem. Sus. Chem. 2013, 78, 235. (DOI: 10.1002/cplu.201200268)

2012

Martinez, H.; Miró, P.; Charbonneau, P.; Hillmyer, M. A.; Cramer, C. J.; "Selectivity in Ring-Opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst" ACS Catalysis 2012, 12, 2547. (DOI: 10.1021/cs300549u)

Jeanvoine, Y.; Miró, P.; Martelli, F.; Cramer, C. J.; Spezia, R.; "Electronic structure and bonding of lanthanoid(III) carbonates" Phys. Chem. Chem. Phys. 2012, 14, 14822. (DOI: 10.1039/C2CP41996C)

Bo, C.; Miró, P.; "On the electronic structure of giant polyoxometalates: Mo₁₃₂ vs. W₇₂Mo₆₀" Dalton Trans. 2012, 41, 9984. (DOI: 10.1039/C2DT30737E)

Vlaisavljevich, B; Miró, P.; Koballa, D; Todorova, T. K.; Daly, S. R.; Girolami, G. S.; Cramer, C. J.; Gagliardi, L.; "Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study" J. Phys. Chem. C 2012, 44, 23194. (DOI: 10.1021/jp305691y)

Miró, P.; Ling, J.; Burns, P. C.; Gagliardi, L.; Cramer, C. J.; "Experimental and Computational Study of a New Wheel-Shaped {[W₅O₂₁]₃[((U^VIO₂)₂(μ-O₂)]₃}^30- Polyoxometalate" Inorg. Chem. 2012, 51, 8784. (DOI: 10.1021/ic3005536)

Schwartz, K. R.; Chitta, R.; Bohnsack, J. N.; Ceckanowicz, D. J.; Miró, P.; Cramer, C. J.; Mann, K.; "Effect of Axially Projected Oligothiophene Pendants and Nitro-Functionalized Diimine Ligands on the Lowest Excited State in Cationic Ir(III) bis-Cyclometalates" Inorg. Chem. 2012, 51, 5082. (DOI: 10.1021/ic202573y)

Gil, A.; Karhánek, D.; Miró, P.; Antonio, M. A.; Nyman, M.; Bo, C.; "A Journey inside the U₂₈ Nanocapsule" Chem. Eur. J. 2012, 18, 8340. (DOI: 10.1002/chem.201200801)

Aparicio-Angles, X.; Miró, P; Clotet, A.; Bo, C.; Poblet, J. M.; "Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW₁₂O₄₀]^4- on Ag(100)" Chem. Sci. 2012, 3, 2020. (DOI: 10.1039/C2SC20210G)

Miró, P.; Bo, C.; "Uranyl-Peroxide Nanocapsules: Electronic Structure and Cation Complexation in [(UO₂)₂₀(μ-O₂)₃₀]^20-" Inorg. Chem. 2012, 51, 3840. (DOI: 10.1021/ic300029d)

2011

Planas, N.; Ono, T.; Vaquer, L.; Miró, P.; Gagliardi, L.; Cramer, C. J.; Llobet, A.; "Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes" Phys. Chem. Chem. Phys. 2011, 43, 19480. (DOI: 10.1039/C1CP22814E)

Planas, N.; Vigara, L.; Cady, C.; Miró, P.; Hammarstrom, L.; Styring, S.; Leidel, N.; Dau, H.; Haumann, M.; Gagliardi, L.; Cramer, C. J.; Llobet, A.; "Electronic Structure of Oxidized Complexes Derived from cis-Ru^II(bpy)₂(H₂O)₂]²⁺ and Its Photoisomerization Mechanism" Inorg. Chem. 2011, 21, 11134. (DOI: 10.1021/ic201686c)

>Vlaisavljevich, B.; Miró, P.; Cramer, C. J.; Gagliardi, L.; Infante, I.; Liddle, S. T.; "On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds" Chem. Eur. J. 2011, 17, 8424. Correction: Chem. Eur. J. 2011, 17, 8509. (DOI: 10.1002/chem.201100774)

Lopez, X.; Miró, P.; Carbó, J. J.; Rodrígez-Fortea, A.; Bo, C.; Poblet, J. M.; "Current trends in the computational modelling of polyoxometalates" Theor. Chem. Acc. 2011, 128, 393. (DOI: 10.1007/s00214-010-0820-9)

Garcia-Rates, M.; Miró, P.; Poblet, J. M.; Bo, C.; Avalos, J. B.; "Dynamics of Encapsulated Water inside Mo₁₃₂ Cavities" J. Phys. Chem. B 2011, 115, 5980. (DOI: 10.1021/jp110328z)

2010

Miró, P.; Pierrefixe, S.; Gicquel, M.; Gil, A.; Bo, C.; "On the Origin of the Cation Templated Self-Assembly of Uranyl-Peroxide Nanoclusters" J. Am. Chem. Soc. 2010, 132, 17787. (DOI: 10.1021/ja1053175)

Fernandez, J. A.; Miró, P.; Bonet Avalos, J.; Muller, A.; Bo, C.; Poblet J. M.; "Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo₅₇V₆" Inorg. Chim. Acta, 2010, 363, 4368. (DOI: 10.1016/j.ica.2010.07.019)

2009

Sartorel, A.; Miró, P.; Carraro, M.; Salvadori, E.; Romain, S.; Scorrano, G.; Di Valentin, M.; Llobet, A.; Bo, C.; Bonchio, M.; "Water Oxidation at a Tetraruthenate Core Stabilized by Polyoxometalate Ligands: Experimental and Computational Evidence To Trace the Competent Intermediates" J. Am. Chem. Soc. 2009, 131, 16051. (DOI: 10.1021/ja905067u)

Miró, P.; Poblet, J. M.; Bonet Avalos, J.; Bo, C.; "Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules" Can. J. Chem. 2009, 87 (10), 1296. (DOI: 10.1139/V09-059)

Muller, A.; Sousa, F. L.; Merca, A.; Bogge, H.; Miró, P.; Fernandez, J. A.; Poblet, J. M; Bo, C.; "Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown-Ether-Like Rings" Angew. Chem. Int. Ed. 2009, 48, 5934. (DOI: 10.1002/anie.200902137)

Ziv, A.; Grego, A.; Kopilevich, S.; Zeiri, L.; Miró, P.; Bo, C.; Muller, A.; Weinstock, I. A.; "Flexible Pores of a Metal Oxide-Based Capsule Permit Entry of Comparatively Larger Organic Guests" J. Am. Chem. Soc. 2009, 131 (18), 6380. (DOI: 10.1021/ja900452d)

Mitra, T.; Miró, P.; Tomsa, A. R.; Merca, A.; Bogge, H.; Bonet Avalos, J.; Poblet, J. M.; Bo, C.; Muller, A.; "Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water" Chem. Eur. J. 2009, 15, 1844. (DOI: 10.1002/chem.200801602)

2008

Leroy, F.; Miró, P.; Poblet, J. M.; Bo, C.; Bonet Avalos, J.; "Keggin polyoxoanions in aqueous solution: Ion pairing and its effect on dynamic properties by molecular dynamics simulations" J. Phys. Chem. B 2008, 112 (29), 8591. (DOI: 10.1021/jp077098p)