| Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases V Barone, M Casarin, D Forrer, M Pavone, M Sambi, A Vittadini Journal of computational chemistry 30 (6), 934-939, 2009 | 832 | 2009 |
| Dye-sensitized solar cells strike back AB Muñoz-García, I Benesperi, G Boschloo, JJ Concepcion, JH Delcamp, ... Chemical Society Reviews 50 (22), 12450-12550, 2021 | 439 | 2021 |
| Quantum mechanical embedding theory based on a unique embedding potential C Huang, M Pavone, EA Carter The Journal of chemical physics 134 (15), 154110, 2011 | 313 | 2011 |
| Copper Bipyridyl Redox Mediators for Dye-Sensitized Solar Cells with High Photovoltage Y Saygili, M Söderberg, N Pellet, F Giordano, Y Cao, AB Muñoz-García, ... Journal of the American Chemical Society 138 (45), 15087-15096, 2016 | 300 | 2016 |
| Charge Carrier Processes and Optical Properties in TiO2 and TiO2-Based Heterojunction Photocatalysts: A Review S Lettieri, M Pavone, A Fioravanti, L Santamaria Amato, P Maddalena Materials 14 (7), 1645, 2021 | 227 | 2021 |
| Unveiling Structure–Property Relationships in Sr2Fe1.5Mo0.5O6−δ, an Electrode Material for Symmetric Solid Oxide Fuel Cells AB Muñoz-García, DE Bugaris, M Pavone, JP Hodges, A Huq, F Chen, ... Journal of the American Chemical Society 134 (15), 6826-6833, 2012 | 215 | 2012 |
| Ab Initio DFT+ U Analysis of Oxygen Vacancy Formation and Migration in La1-xSr x FeO3-δ (x= 0, 0.25, 0.50) AM Ritzmann, AB Muñoz-García, M Pavone, JA Keith, EA Carter Chemistry of Materials 25 (15), 3011-3019, 2013 | 207 | 2013 |
| Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones AL Piccinelli, O Cuesta-Rubio, MB Chica, N Mahmood, B Pagano, ... Tetrahedron 61 (34), 8206-8211, 2005 | 189 | 2005 |
| Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials M Pavone, AM Ritzmann, EA Carter Energy Environ. Sci., 2011 | 169 | 2011 |
| Origin of the Energy Barrier to Chemical Reactions of O_ {2} on Al (111): Evidence for Charge Transfer, Not Spin Selection F Libisch, C Huang, P Liao, M Pavone, EA Carter Physical Review Letters 109 (19), 198303, 2012 | 158 | 2012 |
| Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics AB Muñoz-García, AM Ritzmann, M Pavone, JA Keith, EA Carter Accounts of chemical research 47 (11), 3340-3348, 2014 | 147 | 2014 |
| Effect of antisite defects on the formation of oxygen vacancies in Sr2FeMoO6: Implications for ion and electron transport AB Muñoz-García, M Pavone, EA Carter Chemistry of Materials 23 (20), 4525-4536, 2011 | 136 | 2011 |
| First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A-Site Doped Sr2Fe1. 5Mo0. 5O6− δ Perovskite AB Muñoz-García, M Pavone Chemistry of Materials 28 (2), 490-500, 2016 | 123 | 2016 |
| Solvent Effects on the UV (n→ π*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach O Crescenzi, M Pavone, F De Angelis, V Barone The Journal of Physical Chemistry B 109 (1), 445-453, 2005 | 117 | 2005 |
| Challenges of modeling nanostructured materials for photocatalytic water splitting B Samanta, Á Morales-García, F Illas, N Goga, JA Anta, S Calero, ... Chemical Society Reviews 51 (9), 3794-3818, 2022 | 114 | 2022 |
| Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays: Amorphous versus anatase TiO2 F Bella, AB Muñoz-García, G Meligrana, A Lamberti, M Destro, M Pavone, ... Nano Research 10 (8), 2891-2903, 2017 | 108 | 2017 |
| First-principles study of lanthanum strontium manganite: insights into electronic structure and oxygen vacancy formation M Pavone, AB Muñoz-García, AM Ritzmann, EA Carter The Journal of Physical Chemistry C 118 (25), 13346-13356, 2014 | 107 | 2014 |
| Ab initio DFT plus U analysis of oxygen transport in LaCoO3: the effect of Co3+ magnetic states AM Ritzmann, M Pavone, AB Munoz-Garcia, JA Keith, EA Carter JOURNAL OF MATERIALS CHEMISTRY A 2 (21), 8060-8074, 2014 | 107 | 2014 |
| Combined Structural, Chemometric, and Electrochemical Investigation of Vertically Aligned TiO2 Nanotubes for Na-ion Batteries F Bella, AB Muñoz-García, F Colò, G Meligrana, A Lamberti, M Destro, ... ACS Omega 3 (7), 8440-8450, 2018 | 101 | 2018 |
| Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory C Benzi, O Crescenzi, M Pavone, V Barone Magnetic Resonance in Chemistry 42 (S1), S57-S67, 2004 | 101 | 2004 |
Ana Belén Muñoz-GarcíaAssociate Professor, Department of Physics, University of Naples Federico IIAdresă de e-mail confirmată pe unina.it
