Publications

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)

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)

Prior to USD

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)

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)

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)

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)

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)

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)

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)

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)

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)