Biosketch

​​​​Theoretical/Computational physical chemist born in Vendrell (Spain) who got his PhD at the Institute of Chemical Research of Catalonia, became an assistant professor in South Dakota, now associate at UI.

Research interests

• Physical chemistry
• Theoretical/computational chemistry

Grants

• Transforming Critical Materials Separations through Metal-Oxo Cluster Chemistry, Department of Energy, (2022 - Present)
• CAREER: Understanding Structure-Function Relationships of Polyoxovanadate-Alkoxide Clusters from a Bottom-Up Perspective, National Science Foundation, (2022 - Present)
• Introducing Radiochemistry into Honors Principles of Chemistry and Physical Chemistry Laboratories, CTL, (2021 - 2021)
• Discovering the Role of Transient Species in the Nucleation of Actinide Molecular Metal Oxides, South Dakota Board of Regents, (2020 - 2021)
• EPSCoR Track-2: Data Driven Material Discovery Center for Bioengineering Innovation, NSF, (2019 - 2023)
• Modernizing the Sioux Valley ACS Local Section's Digital Footprint, American Chemical Society, (2019 - 2020)
• IUCRC Planning Grant: Center for Solid-State Green Electric Power Generation and Storage (CEPS), National Science Foundation, (2019 - 2019)
• REU Site: Undergraduate Research in Fluorine Chemistry, National Science Foundation, (2018 - 2021)
• Aqueous Speciation of Molecular Metal Oxide Precursors for Thin Films, South Dakota Board of Regents, (2018 - 2019)
• Computational Physical Chemistry on a Raspberry Pi Computer Cluster, CTL, (2018 - 2018)
• REU Site: Molecules Meet Materials, National Science Foundation

Recent publications

• Bhattacharjee, Rameswar, Hare, Ethan, and Miro, Pere. Structure, Properties, and Reactivity of Polyoxocationic Zirconium and Hafnium Clusters: A Computational Investigation, 5081. Vol. 62, Iss. 13 Inorganic Chemistry, 2023. (DOI: 10.1021/acs.inorgchem.2c04142)
• Carmona-Pérez, Daniela, Vazquez-Lima, Hugo, Miro, Pere, Pérez-Benítez, Aarón, Reyes-Ortega, Yasmi, and Hernández-Anzaldo, Samuel. Use of magnetic spectroscopies to unveil an unexpected Dy-anionic radical coordination compound, 116596. Vol. 244 Polyhedron, 2023. (DOI: 10.1016/j.poly.2023.116596)
• Murillo, Jesse, Bhowmick, Rina, Harriman, Katie K., Gomez-Torres, Alejandra, Wright, Joshua, Miro, Pere, Metta-Magana, Alejandro A., Murugesu, Muralee, Vlaisavljevich, Bess, and Fortier, Skye. Actinide Arene-Metalates: 2. A Neutral Uranium Bis (Anthracenide) Sandwich Complex and Elucidation of its Electronic Structure. Chemical Communications, 2022. (DOI: 10.1039/D2CC03238D)
• Perales, Diana, Bhowmick, Rina, Zeller, Matthias, Miro, Pere, Vlaisavljevich, Bess, and Bart, Suzanne S.. Isolation of uranium(iii) primary phosphido complexes, 9630-9633. Vol. 58, Iss. 69 CHEMICAL COMMUNICATIONS, 2022. (DOI: 10.1039/d2cc02207a)
• Steiner, Luca, Achazi, Andreas A., Vlaisavljevich, Bess, Miro, Pere, Paulus, Beate, and Kelterer, Anne-Marie. Samarium Diiodide Acting on Acetone-Modeling Single Electron Transfer Energetics in Solution. Vol. 27, Iss. 24 MOLECULES, 2022. (DOI: 10.3390/molecules27248673)
• Ramezanitaghartapeh, Mohammad, Achazi, Andreas A., Soltani, Alireza, Miro, Pere, Mahon, Peter P., Hollenkamp, Anthony A., and Musameh, Mustafa. Sustainable cyanide-C60 fullerene cathode to suppress the lithium polysulfides in a lithium-sulfur battery, e00403. Vol. 32 Sustainable Materials and Technologies, 2022. (DOI: 10.1016/j.susmat.2022.e00403)
• Meyer, Rachel R., Miro, Pere, Brennessel, William W., and Matson, Ellen E.. O2 Activation with a Sterically Encumbered, Oxygen-Deficient Polyoxovanadate-Alkoxide Cluster, 13833. Vol. 60, Iss. 18 Inorganic Chemistry, 2021. (DOI: 10.1021/acs.inorgchem.1c00887)
• Rabbani, S. M. Gulam, Achazi, Andreas A., and Miro, Pere. Computational Insights into the Nucleation of Mixed-Valent Polyoxovanadate-Alkoxide Clusters, 7262. Vol. 10 Inorganic Chemistry, 2021. (DOI: 10.1021/acs.inorgchem.1c00337)
• Fertig, Alex A., Rabbani, S.M. Gulam, Koch, Melissa M., Brennessel, William W., Miro, Pere, and Matson, Ellen E.. Physicochemical implications of surface alkylation of high-valent, Lindqvist-type polyoxovanadate-alkoxide clusters, 6162. Vol. 13 Nanoscale, 2021. (DOI: 10.1039/D0NR09201K)
• Murillo, Jesse, Bhowmick, Rina, Harriman, Katie L. M., Gomez-Torres, Alejandra, Wright, Joshua, Meulenberg, Robert R., Miro, Pere, Metta-Magana, Alejandro, Murugesu, Muralee, Vlaisavljevich, Bess, and Fortier, Skye. Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium-arenide sandwich complexes, 13360-13372. Vol. 12, Iss. 40 Chem. Sci., 2021. (DOI: 10.1039/d1sc03275e)
• Gaylor, Michael M., Miro, Pere, Vlaisavljevich, Bess, Kondage, Ashen Anuradha Suduweli, Barge, Laura L., Omran, Arthur, Videau, Patrick, Swenson, Vaille V., Leinen, Lucas L., Fitch, Nathaniel N., Cole, Krista K., Stone, Chris, Drummond, Samuel S., Rageth, Kayli, Dewitt, Lillian L., Gonzalez Henao, Sarah, and Karanauskus, Vytis. Plausible Emergence and Self Assembly of a Primitive Phospholipid from Reduced Phosphorus on the Primordial Earth, 185-213. Vol. 51 Orig. Life Evol. Biosph. , 2021. (DOI: 10.1007/s11084-021-09613-4)
• Balaranjan, Selvaratnam, Koodali, Ranjit R., and Miro, Pere. Prediction of optoelectronic properties of Cu2O using neural network potential, 14910 . Vol. 22 Physical Chemistry Chemical Physics, 2020. (DOI: 10.1039/D0CP01112F)
• Miro, Pere, Koodali, Ranjit R., and Balaranjan, Selvaratnam. Application of Symmetry Functions to Large Chemical Spaces Using Convolutional Neural Network, 1928. Vol. 60, Iss. 4 Journal of Chemical Information and Modeling, 2020. (DOI: 10.1021/acs.jcim.9b00835)
• Sem Raj, Tamang, Andreas, Achazi, Haley, Rust, Miro, Pere, Pramod, Dhungana, and Hoefelmeyer, James. Suzuki coupling catalyzed by chloro({2-[mesityl(quinolin-8-yl-κN)boryl]-3,5-dimethylphenyl}methyl-κC)palladium(II), 2365. Vol. 75, Iss. 16 Tetrahedron, 2019. (DOI: 10.1016/j.tet.2019.03.001)
• Pellizzeri, Steven, Barona, Melissa, Bernales, Varinia, Miro, Pere, Liao, Peilin, Gagliardi, Laura, Snurr, Randall R., and Getman, Rachel R.. Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene, 149. Vol. 312 Catalysis Today, 2018. (DOI: 10.1016/j.cattod.2018.02.024)
• Ahmad, Sohail, Miro, Pere, Audiffred, Martha, and Heine, Thomas. Tuning the electronic structure of graphene through alkali metal and halogen atom intercalation, 22. Vol. 272 Solid State Communications, 2018. (DOI: 10.1016/j.ssc.2018.01.002)
• Ghorbani-Asl, Mahdi, Kuc, Agnieszka, Miro, Pere, and Heine, Thomas. A Single-Material Logical Junction Based on 2D Crystal PdS2, 853. Vol. 28, Iss. 5 Advanced Materials, 2016. (DOI: 10.1002/adma.201504274)
• Sures, Dylan D., Molina, Pedro P., Miro, Pere, Zakharov, Lev L., and Nyman, May. Cesium salts of niobo-tungstate isopolyanions with intermediate group V-group VI character, 928. Vol. 40, Iss. 2 New Journal of Chemistry, 2016. (DOI: 10.1039/c5nj02914g)
• Miro, Pere, Vlaisavljevich, Bess, Gil, Adria, Burns, Peter P., Nyman, May, and Bo, Carles. Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments, 8571-8578. Vol. 22, Iss. 25 Chem. Eur. J, 2016. (DOI: 10.1002/chem.201600390)
• Roeser, Stephan, Bozoglian, Fernando, Richmond, Craig C., League, Aaron A., Ertem, Mehmed M., Francas, Laia, Miro, Pere, Benet-Buchholz, Jordi, Cramer, Christopher C., and Llobet, Antoni. Water oxidation catalysis with ligand substituted Ru-bpp type complexes, 5088. Vol. 6, Iss. 13 Catalysis Science and Technology, 2016. (DOI: 10.1039/c6cy00197a)
• Molina, Pedro, Sures, Dylan, Miro, Pere, Zakharov, Lev, and Nyman, May. Bridging the opposite chemistries of tantalum and tungsten polyoxometalates, 15813. Vol. 44 Dalton Transactions, 2015. (DOI: 10.1039/C5DT02290H)
• Jung, Wonil, Lee, Sujeong, Yoo, Dongwon, Jeong, Sohee, Miro, Pere, Kuc, Agnieszka, Heine, Thomas, and Cheon, Jinwoo. Colloidal Synthesis of Single-Layer MSe2 (M = Mo, W) Nanosheets via Anisotropic Solution-Phase Growth Approach, 7266. Vol. 137, Iss. 23 Journal of the American Chemical Society, 2015. (DOI: 10.1021/jacs.5b02772)
• Jeong, Sohee, Yoo, Dongwon, Ahn, Minji, Miro, Pere, Heine, Thomas, and Cheon, Jinwoo. Tandem intercalation strategy for single-layer nanosheets as an effective alternative to conventional exfoliation processes, 5763. Vol. 6 Nature Communications, 2015. (DOI: 10.1038/ncomms6763)
• Miro, Pere, Audiffred, Martha, and Heine, Thomas. An atlas of two-dimensional materials, 6537. Vol. 43, Iss. 18 Chemical Society Reviews, 2014. (DOI: 10.1039/c4cs00102h)
• Garcia-Rates, Miguel, Miro, Pere, Mueller, Achim, Bo, Carles, and Bonet Avalos, Josep. Encapsulated Water Inside Mo-132 Capsules: The Role of Long-Range Correlations of about 1 nm, 5545. Vol. 118, Iss. 10 Journal of Physical Chemistry C, 2014. (DOI: 10.1021/jp411240u)
• Miro, Pere, Han, Jae J., Cheon, Jinwoo, and Heine, Thomas. Hexagonal Transition-Metal Chalcogenide Nanoflakes with Pronounced Lateral Quantum Confinement, 12624. Vol. 53, Iss. 46 Angewandte Chemie International Edition, 2014. (DOI: 10.1002/anie.201404704)
• Zibouche, Nourdine, Kuc, Agnieszka, Miro, Pere, and Heine, Thomas. Noble-Metal Chalcogenide Nanotubes, 556. Vol. 2, Iss. 4 Inorganics, 2014. (DOI: 10.3390/inorganics2040556)
• Sartorel, Andrea, Miro, Pere, Carraro, Mauro, Berardi, Serena, Bortolini, Olga, Bagno, Alessandro, Bo, Carles, and Bonchio, Marcella. Oxygenation by Ruthenium Monosubstituted Polyoxotungstates in Aqueous Solution: Experimental and Computational Dissection of a Ru(III)-Ru(V) Catalytic Cycle, 10932. Vol. 20, Iss. 35 Chemistry - A European Journal, 2014. (DOI: 10.1002/chem.201404088)
• Miro, Pere, Ghorbani-Asl, Mahdi, and Heine, Thomas. Two Dimensional Materials Beyond MoS2: Noble-Transition-Metal Dichalcogenides, 3015. Vol. 53, Iss. 11 Angewandte Chemie International Edition, 2014. (DOI: 10.1002/anie.201309280)
• Miro, Pere, Vlaisavljevich, Bess, Dzubak, Allison A., Hu, Shuxian, Burns, Peter P., Cramer, Christopher C., Spezia, Riccardo, and Gagliardi, Laura. Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications, 24730-24740. Vol. 118, Iss. 42 J. Phys. Chem. C, 2014. (DOI: 10.1021/jp504147s)
• Ono, Takashi, Planas, Nora, Miro, Pere, Ertem, Mehmed M., Escudero-Adan, Eduardo E., Benet-Buchholz, Jordi, Gagliardi, Laura, Cramer, Christopher C., and Llobet, Antoni. Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes, 3897. Vol. 5, Iss. 12 ChemCatChem, 2013. (DOI: 10.1002/cctc.201300372)
• Miro, Pere, Ghorbani-Asl, Mahdi, and Heine, Thomas. Spontaneous Ripple Formation in MoS2 Monolayers: Electronic Structure and Transport Effects, 5473. Vol. 25, Iss. 38 Advanced Materials, 2013. (DOI: 10.1002/adma.201301492)
• Vlaisavljevich, Bess, Miro, Pere, Ma, Dongxia, Sigmon, Ginger G., Burns, Peter P., Cramer, Christopher C., and Gagliardi, Laura. Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on CationCation Interactions, 2937-2941. Vol. 19, Iss. 9 Chem. Eur. J, 2013. (DOI: 10.1002/chem.201204149)
• Vaquer, Lydia, Miro, Pere, Sala, Xavier, Bozoglian, Fernando, Masllorens, Ester, Benet-Buchholz, Jordi, Fontrodona, Xavier, Parella, Teodor, Romero, Isabel, Roglans, Anna, Rodriguez, Montserrat, Bo, Carles, and Llobet, Antoni. Understanding Electronic Ligand Perturbation over Successive Metal-Based Redox Potentials in Mononuclear Ruthenium-Aqua Complexes, 235. Vol. 78, Iss. 3 ChemSusChem, 2013. (DOI: 10.1002/cplu.201200268)
• Miro, Pere, and Cramer, Christopher C.. Water clusters to nanodrops: a tight-binding density functional study, 1837. Vol. 15, Iss. 6 Physical Chemistry Chemical Physics, 2013. (DOI: 10.1039/c2cp43305b)
• Gil, Adria, Karhanek, David, Miro, Pere, Antonio, Mark M., Nyman, May, and Bo, Carles. A Journey inside the U28 Nanocapsule, 8340. Vol. 18, Iss. 27 Chemistry - A European Journal, 2012. (DOI: 10.1002/chem.201200801)
• Schwartz, Kyle K., Chitta, Raghu, Bohnsack, Jon J., Ceckanowicz, Darren D., Miro, Pere, Cramer, Christopher C., and Mann, Kent K.. Effect of Axially Projected Oligothiophene Pendants and Nitro-Functionalized Diimine Ligands on the Lowest Excited State in Cationic Ir(III) bis-Cyclometalates, 5082. Vol. 51, Iss. 9 Inorganic Chemistry, 2012. (DOI: 10.1021/ic202573y)
• Jeanvoine, Yannick, Miro, Pere, Martelli, Fausto, Cramer, Christopher C., and Spezia, Riccardo. Electronic structure and bonding of lanthanoid(III) carbonates, 14822. Vol. 14, Iss. 43 Physical Chemistry Chemical Physics, 2012. (DOI: 10.1039/c2cp41996c)
• Miro, Pere, Ling, Jie, Qiu, Jie, Burns, Peter P., Gagliardi, Laura, and Cramer, Christopher C.. Experimental and Computational Study of a New Wheel-Shaped {[W5O21](3)[((UO2)-O-VI)(2)(mu-O-2)](3)}(30-) Polyoxometalate, 8784. Vol. 51, Iss. 16 Inorganic Chemistry, 2012. (DOI: 10.1021/ic3005536)
• Bo, Carles, and Miro, Pere. On the electronic structure of giant polyoxometalates: Mo-132 vs. W72Mo60, 9984. Vol. 41, Iss. 33 Dalton Transactions, 2012. (DOI: 10.1039/c2dt30737e)
• Aparicio-Angles, Xavier, Miro, Pere, Clotet, Anna, Bo, Carles, and Poblet, Josep J.. Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40](4-) on Ag(100), 2020. Vol. 3, Iss. 6 Chemical Science, 2012. (DOI: 10.1039/c2sc20210g)
• Martinez, Henry, Miro, Pere, Charbonneau, Patrick, Hillmyer, Marc M., and Cramer, Christopher C.. Selectivity in Ring-Opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst, 2547. Vol. 2, Iss. 12 ACS Catalysis, 2012. (DOI: 10.1021/cs300549u)
• Miro, Pere, and Bo, Carles. Uranyl-Peroxide Nanocapsules: Electronic Structure and Cation Complexation in [(UO2)(20)(mu-O-2)(30)](20-), 3840. Vol. 51, Iss. 6 Inorganic Chemistry, 2012. (DOI: 10.1021/ic300029d)
• Vlaisavljevich, Bess, Miro, Pere , Koballa, Drew, Todorova, Tanya T., Daly, Scott S., Girolami, Gregory G., Cramer, Christopher C., and Gagliardi, Laura. Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study, 23194-23200. Vol. 116, Iss. 44 J. Phys. Chem. C, 2012. (DOI: 10.1021/jp305691y)
• Planas, Nora, Ono, Takashi, Vaquer, Lydia, Miro, Pere, Benet-Buchholz, Jordi, Gagliardi, Laura, Cramer, Christopher C., and Llobet, Antoni. Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes, 19480. Vol. 13, Iss. 43 Physical Chemistry Chemical Physics, 2011. (DOI: 10.1039/c1cp22814e)
• Lopez, Xavier, Miro, Pere, Carbo, Jorge J., Rodriguez-Fortea, Antonio, Bo, Carles, and Poblet, Josep J.. Current trends in the computational modelling of polyoxometalates, 393. Vol. 128, Iss. 4-6 Theoretical Chemistry Accounts, 2011. (DOI: 10.1007/s00214-010-0820-9)
• Garcia-Rates, Miguel, Miro, Pere, Maria Poblet, Josep, Bo, Carles, and Bonet Avalos, Josep. Dynamics of Encapsulated Water inside Mo-132 Cavities, 5980. Vol. 115, Iss. 19 Journal of Physical Chemistry B, 2011. (DOI: 10.1021/jp110328z)
• Planas, Nora, Vigara, Laura, Cady, Clyde, Miro, Pere, Huang, Ping, Hammarstrom, Leif, Styring, Stenbjorn, Leidel, Nils, Dau, Holger, Haumann, Michael, Gagliardi, Laura, Cramer, Christopher C., and Llobet, Antoni. Electronic Structure of Oxidized Complexes Derived from cis-Ru-II(bpy)(2)(H2O)(2)](2+) and Its Photoisomerization Mechanism, 11134. Vol. 50, Iss. 21 Inorganic Chemistry, 2011. (DOI: 10.1021/ic201686c)
• Vlaisavljevich, Bess, Miro, Pere, Cramer, Christopher C., Gagliardi, Laura, Infante, Ivan, and Liddle, Stephen S.. On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds, 8424-8433. Vol. 17, Iss. 30 Chem. Eur. J, 2011. (DOI: 10.1002/chem.201100774)
• Fernandez, Jorge J., Miro, Pere, Bonet-Avalos, Josep, Bo, Carles, and Poblet, Josep J.. Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6, 4368. Vol. 363, Iss. 15 Inorganica Chimica Acta, 2010. (DOI: 10.1016/j.ica.2010.07.019)
• Miro, Pere, Pierrefixe, Simon, Gicquel, Mickael, Gil, Adria, and Bo, Carlos. On the Origin of the Cation Templated Self-Assembly of Uranyl-Peroxide Nanoclusters, 17787. Vol. 132, Iss. 50 Journal of the American Chemical Society, 2010. (DOI: 10.1021/ja1053175)
• Ziv, Ayala, Grego, Alina, Kopilevich, Sivil, Zeiri, Leila, Miro, Pere, Bo, Carles, Mueller, Achim, and Weinstock, Ira I.. Flexible Pores of a Metal Oxide-Based Capsule Permit Entry of Comparatively Larger Organic Guests, 6380. Vol. 131, Iss. 18 Journal of the American Chemical Society, 2009. (DOI: 10.1021/ja900452d)
• Mitra, Tamoghna, Miro, Pere, Tomsa, Adrian-Raul, Merca, Alice, Boegge, Hartmut, Avalos, Josep J., Poblet, Josep J., Bo, Carles, and Mueller, Achim. Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water, 1844. Vol. 15, Iss. 8 Chemistry - A European Journal, 2009. (DOI: 10.1002/chem.200801602)
• Mueller, Achim, Sousa, Filipa F., Merca, Alice, Boegge, Hartmut, Miro, Pere, Fernandez, Jorge J., Poblet, Josep J., and Bo, Carles. Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown-Ether-Like Rings, 5934. Vol. 48, Iss. 32 Angewandte Chemie International Edition, 2009. (DOI: 10.1002/anie.200902137)
• Miro, Pere, Poblet, Josep J., Bonet Avalos, Josep, and Bo, Carles. Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules, 1296. Vol. 87, Iss. 10 Canadian Journal of Chemistry - Revue Canadienne de Chimie, 2009. (DOI: 10.1139/V09-059)
• Sartorel, Andrea, Miro, Pere, Salvadori, Enrico, Romain, Sophie, Carraro, Mauro, Scorrano, Gianfranco, Di Valentin, Marilena, Llobet, Antoni, Bo, Carles, and Bonchio, Marcella. Water Oxidation at a Tetraruthenate Core Stabilized by Polyoxometalate Ligands: Experimental and Computational Evidence To Trace the Competent Intermediates, 16051. Vol. 131, Iss. 44 Journal of the American Chemical Society, 2009. (DOI: 10.1021/ja905067u)
• Leroy, Frederic, Miro, Pere, Poblet, Josep J., Bo, Carles, and Avalos, Josep J.. Keggin polyoxoanions in aqueous solution: Ion pairing and its effect on dynamic properties by molecular dynamics simulations, 8591. Vol. 112, Iss. 29 Journal of Physical Chemistry B, 2008. (DOI: 10.1021/jp077098p)
• Rabbani, S. M. Gulam, and Miro Ramirez, Pere. Computational Insights into the Heterometal Installation in Polyoxovanadate-Alkoxide Clusters . (DOI: 10.1021/acs.inorgchem.1c03589)
• Mamon Sarkar, Akash , Sereda, Grigoriy, and Miro, Pere. Computational Investigation of KICl2 Iodination of Thiophene and its Electron-Poor Derivatives , e4190. Vol. 34 Journal of Physical Organic Chemistry. (DOI: 10.1002/poc.4190)