Sannino, G. V.; Pecoraro, A.; Delli Veneri, P.; Pavone, M.; Muñoz-García, A. B.
Effective prediction of SnO2 conduction band edge potential: The key role of surface oxygen vacancies.
J. Comp. Chem., 2024.

Sessa, F.; Della Pietra, M.; Mataloni, S.; Muñoz-García, A. B.; Pavone, M.
Structure and dynamics of Li1.24K0.76CO3 molten carbonate electrolyte from molecular simulations with explicit polarization.
Phys. Chem. Chem. Phys., 2024, Advance Article.

Langella, A.; Massaro, A.; Muñoz-García, A. B.; Pavone, M.
First-Principles Insights on Solid-State Phase Transitions in P2-NaxMnO2-Based High Energy Cathode during Na-Ion Battery Operations.
Chem. Mater. 2024, 36, 5, 2370–2379.

Sannino, G.V.;  Gries, T.W.; Wang, Q.; Caso, M.F.; De Maria, A.; Lancellotti, L.; Mercaldo, L.V.; Muñoz-García, A.B.; Pavone, M.; Abate, A.; Delli Veneri, P.
Optimizing SnO2 Quantum Dot Precursor Solutions for Perovskite Solar Cells with Reduced Hysteresis.
Solar RRL. 2024.

Pecoraro, A.; Muñoz-García, A.B.; Sannino, G.; Delli Veneri, P.; Pavone, M.
Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations.
Phys. Chem. Chem. Phys. 2024.


Corrado, F.; Bruno, U.; Prato, M.; Carella, A.; Criscuolo, V.; Massaro, A.; Pavone, M.; Muñoz-García, A.B.; Forti, S.; Coletti, C.; Bettucci, O.; Santoro, F.
Azobenzene-based optoelectronic transistors for neurohybrid building blocks.
Nat. Comm., 2023, 14, 6760.

Fasulo, F.; Massaro, A.; Pecoraro, A.; Muñoz-García, A.B.; Pavone, M.
Role of defect-driven surface reconstructions in transition metal oxide electrocatalysis towards OER/ORR: A quantum-mechanical perspective.
Curr. Opin. Electrochem., 2023, 101412.

Brugnetti, G.; Triolo, C.; Massaro, A.; Ostroman, I.; Pianta, N.; Ferrara, C.; Sheptyakov, D.; Muñoz-García, A.B.; Pavone, M.; Santangelo, S.; Ruffo R.
Structural Evolution of Air-Exposed Layered Oxide Cathodes for Sodium-Ion Batteries: An Example of Ni-doped NaxMnO2
Chem. Mater. 2023, 35, 20, 8440–8454.

Leone, L;  Muñoz-García, A. B.; D’Alonzo, D.; Pavone, V.;  Nastri, F.; Lombari, A.
Peptide-based metalloporphyrin catalysts: unveiling the role of the metal ion in indole oxidation.
J. Inorg. Biochem. 2023, 246, 112298.

Sannino, G.; Pecoraro, A.; Maddalena, P.; Bruno, A.; Delli Veneri, P.; Pavone, M.; Munoz-Garcia, A. B.
The role of Mg dopant concentration in tuning the performance of SnO2 electron transport layer in perovskite solar cells.
Sustain. Energy Fuels 2023, 7, 4855-4863.

Fasulo, F.; Massaro, A.; Muñoz-García, A. B.; Pavone, M.
New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations
J. Chem. Theory Comput. 2023, 19, 15, 5210–5220.

Massaro, A.; Fasulo, F.; Pecoraro, A.; Langella, A.; Muñoz-García, A. B.; Pavone, M.
First-principles design of nanostructured electrode materials for Na-ion batteries: challenges and perspectives.
Phys. Chem. Chem. Phys. 2023, 25, 18623-18641

Al-Anesi, B.; Grandhi, G.K.; Pecoraro, A.; Sugathan, V.; Viswanath, N.S.M.; Ali-Löytty, H.; Liu, M.; Ruoko, T.P.; Lahtonen, K.; Manna, D.; Toikkonen, S.; Muñoz-García, A.B.; Pavone, M.; Vivo, P.
Antimony-bismuth alloying: the key to a major boost in the efficiency of lead-free perovskite-inspired indoor photovoltaics.
Small 2023, 2303575.

Pecoraro, A.; Fasulo, F.; Pavone, M.; Muñoz-García, A.B.
First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites
Chem. Commun. 2023, 59, 5055 – 5058.

Mäkinen, P.; Fasulo, F.; Liu, M.; Grandhi, G.K.; Conelli, D.; Al-Anesi, B.; Ali-Löytty, H.; Lahtonen, K.; Toikkonen, S.; Suranna, G.P.; Muñoz-García, A.B.; Pavone, M.; Grisorio, R.; Vivo, P.
Less Is More: Simplified Fluorene-Based Dopant-Free Hole Transport Materials Promote the Long-Term Ambient Stability of Perovskite Solar Cells
Chem. Mater. 2023, 35, 7, 2975–2987.

Spinelli, G.; Morritt, G. H.; Pavone, M.; Probert, M. R.; Waddell, P. G.; Edvinsson, T.; Muñoz-García, A. B.; Freitag, M.
Conductivity in Thin Films of Transition Metal Coordination Complexes
ACS Appl. Energy Mater. 2023, 6, 4, 2122-2127.

Fasulo, F.; Muñoz-García, A.B.; Massaro, A.; Crescenzi, O.; Huang, C.; Pavone, M.
Vinylene carbonate reactivity at lithium metal surface: first-principles insights on the early steps of SEI formation
J. Mater. Chem. A 2023, 11, 5660-5669 .

Massaro, A.; Langella, A.;  Muñoz-García, A.B.; Pavone, M.
First-principles insights on anion redox activity in NaxFe1/8Ni1/8Mn3/4O2: Towards efficient high-energy cathodes for Na-ion batteries
J. Am. Cer. Soc. 2023, 106 (1), 109-119.


Lamminen, N.; Grandhi, G. K.; Fasulo, F.; Hiltunen, A.; Pasanen, H.; Liu, M.; Al-Anesi, B.; Efimov, A.; Ali-Löytty, H.; Lahtonen, K.; Mäkinen; P.; Matuhina, A.; Muñoz-García, A. B.; M. Pavone; Vivo, P.
Triple A-Site Cation Mixing in 2D Perovskite-Inspired Antimony Halide Absorbers for Efficient Indoor Photovoltaics
Adv. Energy Mater. 2022, 2203175.

Massaro, A.; Langella, A.; Gerbaldi, C.; Elia, G. A.; Muñoz-García, A. B.; Pavone, M.
Ru-Doping of P2-NaxMn0.75Ni0.25O2-Layered Oxides for High-Energy Na-Ion Battery Cathodes: First-Principles Insights on Activation and Control of Reversible Oxide Redox Chemistry.
ACS Appl. Energy Mater. 2022, 5, 9, 10721-10730.

Pecoraro, A.; Maddalena, P.; Pavone, M.; Muñoz-García, A. B.
First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications.
Materials 2022, 15, 16, 5703.

Fasulo, F.; Piccini, G.M.; Muñoz-García, A. B.; Pavone, M.; Parrinello , M.
Dynamics of Water Dissociative Adsorption on TiO2 Anatase (101) at Monolayer Coverage and Below.
J. Phys. Chem. C 2022, 126, 37, 15752-15758.

Coppola, C.; Pecoraro, A.; Muñoz-García, A. B.; Infantino, R.; Dessì, A.; Reginato, G.; Basosi, R.; Sinicropi, A.; Pavone, M.
Electronic structure and interfacial features of triphenylamine- and phenothiazine-based hole transport materials for methylammonium lead iodide perovskite solar cells
Phys. Chem. Chem. Phys. 2022, 24, 14993-15002.

Loreto, D.; Fasulo, F.; Muñoz-García, A. B.; Pavone, M.; Merlino, A.
Unexpected Imidazole Coordination to the Dirhodium Center in a Protein Environment: Insights from X-ray Crystallography and Quantum Chemistry
Inorg. Chem. 2022, 61, 22, 8402-8405.

Grisorio, R.; Fasulo, F.; Muñoz-García, A. B.; Pavone, M.; Conelli, D; Fanizza, E.; Striccoli, M.; Allegretta, I.; Terzano, R.; Margiotta, N.; Vivo, P.; Suranna, G.P.
In Situ Formation of Zwitterionic Ligands: Changing the Passivation Paradigms of CsPbBr3 Nanocrystals.
Nano Lett. 2022, 22, 11, 4437-4444.

Tuccillo, M.; Costantini, A.; Celeste, A.; Muñoz-García, A. B.; Pavone, M.; Paulone, A.; Palumbo, O.; Brutti, S.
NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study.
Crystals 2022, 12(5), 723

Fasulo, F.; Massaro, A.;  Muñoz-García, A. B.; Pavone, M.
Na uptake at TiO2 anatase surfaces under electric field control: A first-principles study.
J. Mater. Research 2022.

Samanta, B.; Morales-García, A.;  Illas, F.; Goga, N.; Anta, N. J. A.;  Calero, S.; Bieberle-Hütter, A.; Libisch, F.;  Muñoz-García, A. B.; Pavone, M.; Caspary Toroker, M.
Challenges of modeling nanostructured materials for photocatalytic water splitting.
Chem. Soc. Rev. 2022, 50, 12450-12550.

Benesperi, I.; Michaels, H.; Edvinsson, T.; Pavone, M.; Provert, M. R.; Waddell, P.; Muñoz-García, A.B.; Freitag, M.
Dynamic dimer copper coordination redox shuttles.
Chem 2022, 8 (2), 297-584.

Massaro, A.; Pecoraro, A.; Hernández, S.; Talarico, G.; Muñoz-García, A.B.; Pavone, M.
Oxygen evolution reaction at the Mo/W-doped bismuth vanadate surface: Assessing the dopant role by DFT calculations.
Mol. Catal. 2022, 512, 112036.


Massaro, A.; Muñoz-García, A.B.; Tuccillo, M.; Pavone, M.; Prosini, P.P.
An Ab Initio Study of Li/Ni-doped NaxMeO2 Cathode Material for Na-Ion Batteries.
J. Ener. Pow. Tech. 2021, 3 (2), 1-1.

Muñoz-García, A. B.; Benesperi, I.; Boschloo, G.; Concepcion, J. J.; Delcamp, J. H.; Gibson, E. A.; Meyer, G. J.; Pavone, M.; Pettersson, H.; Hagfeldt, A.; Freitag, M.
Dye-Sensitized Solar Cells Strike Back. 
Chem. Soc. Rev. 2021, 50 (22), 12450-12550.

Fiorini, V.; Monti, N.; Vigarani, G.; Santi, G.; Fasulo, F.; Massi, M.; Giorgini, L.; Muñoz-García, A. B.; Pavone, M.; Pucci, A.; Stagni, S.
Colourless Luminescent Solar Concentrators Based on Iridium(III)-Phosphors. 
Dyes Pigm. 2021, 193, 109532.

Massaro, A.; Muñoz-García, A. B.; Prosini, P. P.; Gerbaldi, C.; Pavone, M.
Unveiling Oxygen Redox Activity in P2-Type NaxNi0.25Mn0.68O2 High-Energy Cathode for Na-Ion Batteries. 
ACS Energy Lett. 2021, 6 (7), 2470-2480.

Massaro, A.; Pecoraro, A.; Muñoz-García, A. B.; Pavone, M.
First-Principles Study of Na Intercalation and Diffusion Mechanisms at 2D MoS2/Graphene Interfaces. 
J. Phys. Chem. C 2021, 125 (4), 2276-2286.

Tuccillo, M.; Mei, L.; Palumbo, O.; Muñoz-García, A. B.; Pavone, M.; Paolone, A.; Brutti, S.
Replacement of Cobalt in Lithium-Rich Layered Oxides by n-Doping: A DFT Study. 
Appl. Sci. 2021, 11 (22), 10545.

Manzi, J.; Paolone, A.; Palumbo, O.; Corona, D.; Massaro, A.; Cavaliere, R.; Muñoz-García, A. B.; Trequattrini, F.; Pavone, M.; Brutti, S.
Monoclinic and Orthorhombic NaMnO2 for Secondary Batteries: A Comparative Study. 
Energies 2021, 14 (5), 1230.

Lettieri, S.; Pavone, M.; Fioravanti, A.; Santamaria Amato, L.; Maddalena, P.
Charge Carrier Processes and Optical Properties in TiO2 and TiO2-Based Heterojunction Photocatalysts: A Review. 
Materials 2021, 14 (7), 1645.

Ferrari, S.; Falco, M.; Muñoz-García, A. B.; Bonomo, M.; Brutti, S.; Pavone, M.; Gerbaldi, C.
Solid-State Post Li Metal Ion Batteries: A Sustainable Forthcoming Reality? 
Adv. Energy Mater. 2021, 11 (43), 2100785.

Butera, V.; Massaro, A.; Muñoz-García, A. B.; Pavone, M.; Detz, H.
D-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches. 
Front. Chem2021, 9, 651.


Pecoraro, A.; Maria, A. D.; Veneri, P. D.; Pavone, M.; Muñoz-García, A. B.
Interfacial Electronic Features in Methyl-Ammonium Lead Iodide and p-Type Oxide Heterostructures: New Insights for Inverted Perovskite Solar Cells. 
Phys. Chem. Chem. Phys. 2020, 22 (48), 28401-28413.

Baiano, C.; Schiavo, E.; Gerbaldi, C.; Bella, F.; Meligrana, G.; Talarico, G.; Maddalena, P.; Pavone, M.; Muñoz-García, A. B.
Role of Surface Defects in CO2 Adsorption and Activation on CuFeO2 Delafossite Oxide. 
Mol. Catal. 2020, 496, 111181.

Bold, S.; Straistari, T; Muñoz-García, A.B.; Pavone, M.; Artero, V; Chavarot-Kerlidou, M; Dietzek, B.
Investigating Light-Induced Processes in Covalent Dye-Catalyst Assemblies for Hydrogen Production. 
Catalysts 2020, 10 (11), 1340.

Muñoz-García, A. B.; Tirri, B.; Capone, I.; Matic, A.; Pavone, M.; Brutti, S.
Structural Evolution of Disordered LiCo1/3Fe1/3Mn1/3PO4 in Lithium Batteries Uncovered. 
J. Mater. Chem. A 2020, 8 (37), 19641-19653.

Massaro, A.; Avila, J.; Goloviznina, K.; Rivalta, I.; Gerbaldi, C.; Pavone, M.; Gomes, M. F. C.; Padua, A. A. H.
Sodium Diffusion in Ionic Liquid-Based Electrolytes for Na-Ion Batteries: The Effect of Polarizable Force Fields. 
Phys. Chem. Chem. Phys. 2020, 22 (35), 20114-20122.

Massaro, A.; Muñoz-García, A. B.; Maddalena, P.; Bella, F.; Meligrana, G.; Gerbaldi, C.; Pavone, M.
First-Principles Study of Na Insertion at TiO2 Anatase Surfaces: New Hints for Na-Ion Battery Design. 
Nanoscale Adv. 2020, 2 (7), 2745-2751.

Pavone, M.; Caspary Toroker, M.
Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting. 
ACS Energy Lett. 2020, 5 (6), 2042-2044.

Tuccillo, M.; Palumbo, O.; Pavone, M.; Muñoz-García, A. B.; Paolone, A.; Brutti, S.
Analysis of the Phase Stability of LiMO2 Layered Oxides (M = Co, Mn, Ni). 
Crystals 2020, 10 (6), 526.

Rodríguez, A. M.; González, V. J.; León, V.; Herrero, M. A.; Muñoz-García, A. B.; Pavone, M.; Prieto, P.; Hoz, A. D. L.; Vázquez, E.
Molecular Adsorption of Iminotriazine Derivatives on Graphene. 
J. Phys. Mater. 2020, 3 (3), 034011.

De Rosa, C.; Di Girolamo, R.; Muñoz-García, A. B.; Pavone, M.; Talarico, G.
Breaking Symmetry Rules Enhance the Options for Stereoselective Propene Polymerization Catalysis. 
Macromolecules 2020, 53 (8), 2959-2964.

Saygili, Y.; Kim, H.-S.; Yang, B.; Suo, J.; Muñoz-Garcia, A. B.; Pavone, M.; Hagfeldt, A.
Revealing the Mechanism of Doping of spiro-MeOTAD via Zn Complexation in the Absence of Oxygen and Light. 
ACS Energy Lett. 2020, 5 (4), 1271-1277.

Lettieri, S.; Gargiulo, V.; Alfè, M.; Amati, M.; Zeller, P.; Maraloiu, V.-A.; Borbone, F.; Pavone, M.; Muñoz-García, A. B.; Maddalena, P.
Simple Ethanol Refluxing Method for Production of Blue-Colored Titanium Dioxide with Oxygen Vacancies and Visible Light-Driven Photocatalytic Properties. 
J. Phys. Chem. C 2020, 124 (6), 3564-3576.

Pecoraro, A.; Schiavo, E.; Maddalena, P.; Muñoz-García, A. B.; Pavone, M.
Structural and Electronic Properties of Defective 2D Transition Metal Dichalcogenide Heterostructures. 
J. Comp. Chem2020, 41 (22), 1946-1955.


Schiavo, E.; Muñoz-García, A. B.; Maddalena, P.; Crescenzi, O.; Pavone, M.
Doped Graphene and Ag(1 1 1) Hybrid Material as Fuel Cell Electrode: New Insights on Interfacial Features and Oxygen Adsorption from Dispersion-Corrected Density Functional Theory. 
Comput. Mater. Science 2019, 169, 109141.

Lyu, S.; Massin, J.; Pavone, M.; Muñoz-García, A. B.; Labrugère, C.; Toupance, T.; Chavarot-Kerlidou, M.; Artero, V.; Olivier, C.
H2-Evolving Dye-Sensitized Photocathode Based on a Ruthenium Diacetylide/Cobaloxime Supramolecular Assembly. 
ACS Appl. Energy Mater. 2019, 2 (7), 4971-4980.

Massin, J.; Bräutigam, M.; Bold, S.; Wächtler, M.; Pavone, M.; Muñoz-García, A. B.; Dietzek, B.; Artero, V.; Chavarot-Kerlidou, M.
Investigating Light-Driven Hole Injection and Hydrogen Evolution Catalysis at Dye-Sensitized NiO Photocathodes: A Combined Experimental-Theoretical Study. 
J. Phys. Chem. C 2019, 123 (28), 17176-17184.

Madkikar, P.; Menga, D.; Harzer, G. S.; Mittermeier, T.; Siebel, A.; Wagner, F. E.; Merz, M.; Schuppler, S.; Nagel, P.; Muñoz-García, A. B.; Pavone, M.; Gasteiger, H. A.; Piana, M.
Nanometric Fe-Substituted ZrO2 on Carbon Black as PGM-Free ORR Catalyst for PEMFCs. 
J. Electrochem. Soc. 2019, 166 (7), F3032.

Criscuolo, V.; Prontera, C. T.; Pavone, M.; Crescenzi, O.; Maglione, M. G.; Tassini, P.; Lettieri, S.; Maddalena, P.; Borriello, C.; Minarini, C.; Manini, P.
Luminescent cis-Iridium(III) Complex Based on a Bis(6,7-Dimethoxy-3,4-Dihydroisoquinoline) Platform Featuring an Unusual cis Orientation of the CN Ligands: From a Theoretical Approach to a Deep Red LEEC Device. 
ACS Omega 2019, 4 (1), 2009-2018.

Muñoz-García, A. B.; Caputo, L.; Schiavo, E.; Baiano, C.; Maddalena, P.; Pavone, M.
Ab Initio Study of Anchoring Groups for CuGaO2 Delafossite-Based p-Type Dye Sensitized Solar Cells. 
Front. Chem. 2019, 7, 158.


Carella, A.; Centore, R.; Borbone, F.; Toscanesi, M.; Trifuoggi, M.; Bella, F.; Gerbaldi, C.; Galliano, S.; Schiavo, E.; Massaro, A.; Muñoz-García, A. B.; Pavone, M.
Tuning Optical and Electronic Properties in Novel Carbazole Photosensitizers for P-Type Dye-Sensitized Solar Cells. 
Electrochim. Acta 2018, 292, 805-816.

Saygili, Y.; Stojanovic, M.; Michaels, H.; Tiepelt, J.; Teuscher, J.; Massaro, A.; Pavone, M.; Giordano, F.; Zakeeruddin, S. M.; Boschloo, G.; Moser, J.-E.; Grätzel, M.; Muñoz-García, A. B.; Hagfeldt, A.; Freitag, M.
Effect of Coordination Sphere Geometry of Copper Redox Mediators on Regeneration and Recombination Behavior in Dye-Sensitized Solar Cell Applications. 
ACS Appl. Energy Mater. 2018, 1 (9), 4950-4962.

Bella, F.; Muñoz-García, A. B.; Colò, F.; Meligrana, G.; Lamberti, A.; Destro, M.; Pavone, M.; Gerbaldi, C.
Combined Structural, Chemometric, and Electrochemical Investigation of Vertically Aligned TiO2 Nanotubes for Na-Ion Batteries. 
ACS Omega 2018, 3 (7), 8440-8450.

González, V. J.; Rodríguez, A. M.; León, V.; Frontiñán-Rubio, J.; Fierro, J. L. G.; Durán-Prado, M.; Muñoz-García, A. B.; Pavone, M.; Vázquez, E.
Sweet Graphene: Exfoliation of Graphite and Preparation of Glucose-Graphene Cocrystals through Mechanochemical Treatments. 
Green Chem. 2018, 20 (15), 3581-3592.

Michaels, H.; Benesperi, I.; Edvinsson, T.; Muñoz-Garcia, A. B.; Pavone, M.; Boschloo, G.; Freitag, M.
Copper Complexes with Tetradentate Ligands for Enhanced Charge Transport in Dye-Sensitized Solar Cells. 
Inorganics 2018, 6 (2), 53.

Schiavo, E.; Latouche, C.; Barone, V.; Crescenzi, O.; Muñoz-García, A. B.; Pavone, M.
An Ab Initio Study of Cu-Based Delafossites as an Alternative to Nickel Oxide in Photocathodes: Effects of Mg-Doping and Surface Electronic Features. 
Phys. Chem. Chem. Phys. 2018, 20 (20), 14082-14089.

Mori, R.; Iasilli, G.; Lessi, M.; Muñoz-García, A. B.; Pavone, M.; Bellina, F.; Pucci, A.
Luminescent Solar Concentrators Based on PMMA Films Obtained from a Red-Emitting ATRP Initiator. 
Polym. Chem. 2018, 9 (10), 1168-1177.

Schiavo, E.; Muñoz-García, A. B.; Barone, V.; Vittadini, A.; Casarin, M.; Forrer, D.; Pavone, M. Tuning Dispersion Correction in DFT-D2 for Metal-Molecule Interactions: A Tailored Reparameterization Strategy for the Adsorption of Aromatic Systems on Ag(111). 
Chem. Phys. Lett. 2018, 693, 28-33.


Giustiniano, M.; Pelliccia, S.; Muñoz-Garcia, A. B.; Pavone, M.; Pagano, B.; Galli, U.; Novellino, E.; Tron, G. C.
A Fast Route for the Synthesis of Tetrazolyl Oximes by a Novel Multicomponent Reaction between Z-Chlorooximes, Isocyanides and Trimethylsilyl Azide. 
Tetrahedron Lett. 2017, 58 (36), 3549-3553.

Malafronte, A.; Auriemma, F.; Di Girolamo, R.; Sasso, C.; Diletto, C.; Di Mauro, A. E.; Fanizza, E.; Morvillo, P.; Rodriguez, A. M.; Muñoz-Garcia, A. B.; Pavone, M.; De Rosa, C.
Confinement of Semiconductor ZnO Nanoparticles in Block Copolymer Nanostructure. 
J. Phys. Chem. C 2017, 121 (30), 16617-16628.

Bella, F.; Muñoz-García, A. B.; Meligrana, G.; Lamberti, A.; Destro, M.; Pavone, M.; Gerbaldi, C. Unveiling the Controversial Mechanism of Reversible Na Storage in TiO2 Nanotube Arrays: Amorphous versus Anatase TiO2
Nano Res. 2017, 10 (8), 2891-2903.

Muñoz-García, A. B.; Pavone, M.
K-Doped Sr2Fe1.5Mo0.5O6-δ Predicted as a Bifunctional Catalyst for Air Electrodes in Proton-Conducting Solid Oxide Electrochemical Cells. 
J. Mater. Chem. A 2017, 5 (25), 12735-12739.

Muñoz-García, A. B.; Tuccillo, M.; Pavone, M.
Computational Design of Cobalt-Free Mixed Proton-Electron Conductors for Solid Oxide Electrochemical Cells. 
J. Mater. Chem. A 2017, 5 (23), 11825-11833.

D’Arienzo, M.; Gamba, L.; Morazzoni, F.; Cosentino, U.; Greco, C.; Lasagni, M.; Pitea, D.; Moro, G.; Cepek, C.; Butera, V.; Sicilia, E.; Russo, N.; Muñoz-García, A. B.; Pavone, M.
Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene. 
J. Phys. Chem. C 2017, 121 (17), 9381-9393.


Huang, C.; Muñoz-García, A. B.; Pavone, M.
Effective Scheme for Partitioning Covalent Bonds in Density-Functional Embedding Theory: From Molecules to Extended Covalent Systems. 
J. Chem. Phys. 2016, 145 (24), 244103.

Saygili, Y.; Söderberg, M.; Pellet, N.; Giordano, F.; Cao, Y.; Muñoz-García, A. B.; Zakeeruddin, S. M.; Vlachopoulos, N.; Pavone, M.; Boschloo, G.; Kavan, L.; Moser, J.-E.; Grätzel, M.; Hagfeldt, A.; Freitag, M.
Copper Bipyridyl Redox Mediators for Dye-Sensitized Solar Cells with High Photovoltage. 
J. Am. Chem. Soc. 2016, 138 (45), 15087-15096.

Triggiani, L.; Muñoz-García, A. B.; Agostiano, A.; Pavone, M.
Promoting Oxygen Vacancy Formation and P-Type Conductivity in SrTiO3 via Alkali Metal Doping: A First Principles Study. 
Phys. Chem. Chem. Phys. 2016, 18 (41), 28951-28959.

Rodríguez, A. M.; Muñoz-García, A. B.; Crescenzi, O.; Vázquez, E.; Pavone, M.
Stability of Melamine-Exfoliated Graphene in Aqueous Media: Quantum-Mechanical Insights at the Nanoscale. 
Phys. Chem. Chem. Phys. 2016, 18 (32), 22203-22209.

Massin, J.; Lyu, S.; Pavone, M.; Muñoz-García, A. B.; Kauffmann, B.; Toupance, T.; Chavarot-Kerlidou, M.; Artero, V.; Olivier, C.
Design and Synthesis of Novel Organometallic Dyes for NiO Sensitization and Photo-Electrochemical Applications. 
Dalton Trans. 2016, 45 (31), 12539-12547.

Muñoz-García, A. B.; Massaro, A.; Pavone, M.
Ab Initio Study of PbCr(1−x)SxO4 Solid Solution: An inside Look at Van Gogh Yellow Degradation. 
Chem. Sci. 2016, 7 (7), 4197-4203.

Minei, P.; Fanizza, E.; Rodríguez, A. M.; Muñoz-García, A. B.; Cimino, P.; Pavone, M.; Pucci, A. Cost-Effective Solar Concentrators Based on Red Fluorescent Zn(II)-Salicylaldiminato Complex. 
RSC Adv. 2016, 6 (21), 17474-17482.

Muñoz-García, A. B.; Pavone, M.
First-Principles Design of New Electrodes for Proton-Conducting Solid-Oxide Electrochemical Cells: A-Site Doped Sr2Fe1.5Mo0.5O6−δ Perovskite. 
Chem. Mater. 2016, 28 (2), 490-500.

Muñoz-García, A. B.; Pavone, M.
From Oxide to Proton Conduction: A Quantum-Chemical Perspective on the Versatility of Sr2Fe1.5Mo0.5O6-δ-Based Materials. 
Int. J. Quantum Chem. 2016, 116 (21), 1501-1506.


Kronawitter, C. X.; Lessio, M.; Zahl, P.; Muñoz-García, A. B.; Sutter, P.; Carter, E. A.; Koel, B. E. Orbital-Resolved Imaging of the Adsorbed State of Pyridine on GaP(110) Identifies Sites Susceptible to Nucleophilic Attack. 
J. Phys. Chem. C 2015, 119 (52), 28917-28924.

Muñoz-García, A. B.; Sannino, F.; Vitiello, G.; Pirozzi, D.; Minieri, L.; Aronne, A.; Pernice, P.; Pavone, M.; D’Errico, G.
Origin and Electronic Features of Reactive Oxygen Species at Hybrid Zirconia-Acetylacetonate Interfaces. 
ACS Appl. Mater. Interfaces 2015, 7 (39), 21662-21667.

Triggiani, L.; Muñoz-García, A. B.; Agostiano, A.; Pavone, M.
First-Principles Study of Trimethylamine Adsorption on Anatase TiO2 Nanorod Surfaces. 
Theor. Chem. Acc. 2015, 134 (10), 119.

Muñoz-García, A. B.; Pavone, M.
Structure and Energy Level Alignment at the Dye-Electrode Interface in p-Type DSSCs: New Hints on the Role of Anchoring Modes from Ab Initio Calculations. 
Phys. Chem. Chem. Phys. 2015, 17 (18), 12238-12246.

Keith, J. A.; Muñoz-García, A. B.; Lessio, M.; Carter, E. A.
Cluster Models for Studying CO2 Reduction on Semiconductor Photoelectrodes. 
Top Catal. 2015, 58 (1), 46-56.


Muñoz-García, A. B.; Ritzmann, A. M.; Pavone, M.; Keith, J. A.; Carter, E. A.
Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics. 
Acc. Chem. Res. 2014, 47 (11), 3340-3348.

Pavone, M.; Muñoz-García, A. B.; Ritzmann, A. M.; Carter, E. A.
First-principles study of lanthanum strontium manganite: insights into electronic structure and oxygen vacancy formation.
J. Phys. Chem. C 2014, 118 (25), 13346-13356.

Suthirakun, S.; Ammal, S. C.; Muñoz-García, A. B.; Xiao, G.; Chen, F.; zur Loye, H.-C.; Carter, E. A.; Heyden, A.
Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions. 
J. Am. Chem. Soc. 2014, 136 (23), 8374-8386.

Ritzmann, A. M.; Pavone, M.; Muñoz-García, A. B.; Keith, J. A.; Carter, E. A.
Ab Initio DFT+U Analysis of Oxygen Transport in LaCoO3: The Effect of Co3+ Magnetic States. 
J. Mater. Chem. A 2014, 2 (21), 8060-8074.

Oyeyemi, V. B.; Krisiloff, D. B.; Keith, J. A.; Libisch, F.; Pavone, M.; Carter, E. A.
Size-Extensivity-Corrected Multireference Configuration Interaction Schemes to Accurately Predict Bond Dissociation Energies of Oxygenated Hydrocarbons. 
J. Chem. Phys. 2014, 140 (4), 044317.


Maranzana, A.; Giordana, A.; Indarto, A.; Tonachini, G.; Barone, V.; Causà, M.; Pavone, M.
Density Functional Theory Study of the Interaction of Vinyl Radical, Ethyne, and Ethene with Benzene, Aimed to Define an Affordable Computational Level to Investigate Stability Trends in Large van Der Waals Complexes. 
J. Chem. Phys. 2013, 139 (24), 244306.

Ritzmann, A. M.; Muñoz-García, A. B.; Pavone, M.; Keith, J. A.; Carter, E. A.
Ab Initio Evaluation of Oxygen Diffusivity in LaFeO3: The Role of Lanthanum Vacancies. 
MRS Comm. 2013, 3 (3), 161-166.

Ritzmann, A. M.; Muñoz-García, A. B.; Pavone, M.; Keith, J. A.; Carter, E. A.
Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La1-XSrxFeO3-δ (x = 0, 0.25, 0.50). 
Chem. Mater. 2013, 25 (15), 3011-3019.

Muñoz-García, A. B.; Pavone, M.; Ritzmann, A. M.; Carter, E. A.
Oxide Ion Transport in Sr2Fe1.5Mo0.5O6−δ, a Mixed Ion-Electron Conductor: New Insights from First Principles Modeling. 
Phys. Chem. Chem. Phys. 2013, 15 (17), 6250-6259.


Libisch, F.; Huang, C.; Liao, P.; Pavone, M.; Carter, E. A.
Origin of the Energy Barrier to Chemical Reactions of O2 on Al(111): Evidence for Charge Transfer, Not Spin Selection. 
Phys. Rev. Lett. 2012, 109 (19), 198303.

Muñoz-García, A. B.; Barandiarán, Z.; Seijo, L.
Antisite Defects in Ce-Doped YAG (Y3Al5O12): First-Principles Study on Structures and 4f-5d Transitions. 
J. Mater. Chem. 2012, 22 (37), 19888-19897.

Tan, T.; Pavone, M.; Krisiloff, D. B.; Carter, E. A.
Ab Initio Reaction Kinetics of Hydrogen Abstraction from Methyl Formate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals. 
J. Phys. Chem. A 2012116 (33), 8431-8443.

Muñoz-García, A. B.; Carter, E. A.
Non-Innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2
J. Am. Chem. Soc. 2012, 134 (33), 13600-13603.

Muñoz-García, A. B.; Bugaris, D. E.; Pavone, M.; Hodges, J. P.; Huq, A.; Chen, F.; zur Loye, H.-C.; Carter, E. A.
Unveiling Structure-Property Relationships in Sr2Fe1.5Mo0.5O6-δ, an Electrode Material for Symmetric Solid Oxide Fuel Cells. 
J. Am. Chem. Soc. 2012, 134 (15), 6826-6833.

Caruso, P.; Causà, M.; Cimino, P.; Crescenzi, O.; D’Amore, M.; Improta, R.; Pavone, M.; Rega, N. Effects of Molecular Dynamics and Solvation on the Electronic Structure of Molecular Probes. 
Theor. Chem. Acc. 2012, 131 (4), 1211.

Oyeyemi, V. B.; Keith, J. A.; Pavone, M.; Carter, E. A.
Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures. 
J. Phys. Chem. Lett. 2012, 3 (3), 289-293.


Pavone, M.; Ritzmann, A. M.; Carter, E. A.
Quantum-Mechanics-Based Design Principles for Solid Oxide Fuel Cell Cathode Materials. 
Energy Environ. Sci. 2011, 4 (12), 4933-4937.

Muñoz-García, A. B.; Pavone, M.; Carter, E. A.
Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport. 
Chem. Mater. 2011, 23 (20), 4525-4536.

Huang, C.; Pavone, M.; Carter, E. A.
Quantum Mechanical Embedding Theory Based on a Unique Embedding Potential. 
J. Chem. Phys. 2011, 134 (15), 154110.

Muñoz-García, A. B.; Seijo, L.
Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study. 
J. Phys. Chem. A 2011, 115 (5), 815-823.

Oyeyemi, V. B.; Pavone, M.; Carter, E. A.
Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction. 
Chem. Phys. Chem. 2011, 12 (17), 3354-3364.


Muñoz-García, A. B.; Seijo, L.
Structural, Electronic, and Spectroscopic Effects of Ga Codoping on Ce-Doped Yttrium Aluminum Garnet: First-Principles Study. 
Phys. Rev. B 2010, 82 (18), 184118.

Pavone, M.; Biczysko, M.; Rega, N.; Barone, V.
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches. 
J. Phys. Chem. B 2010, 114 (35), 11509-11514.

Muñoz-García, A. B.; Pascual, J. L.; Barandiarán, Z.; Seijo, L.
Structural Effects and 4f-5d Transition Shifts Induced by La Codoping in Ce-Doped Yttrium Aluminum Garnet: First-Principles Study. 
Phys. Rev. B 2010, 82 (6), 064114.

Casarin, M.; Marino, M. D.; Forrer, D.; Sambi, M.; Sedona, F.; Tondello, E.; Vittadini, A.; Barone, V.; Pavone, M.
Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): A Comprehensive STM/DFT Study. 
J. Phys. Chem. C 2010, 114 (5), 2144-2153.


Muñoz-García, A. B.; Artacho, E.; Seijo, L.
Atomistic and Electronic Structure of Antisite Defects in Yttrium Aluminum Garnet: Density-Functional Study. 
Phys. Rev. B 2009, 80 (1), 014105.

Muñoz-García, A. B.; Anglada, E.; Seijo, L.
First-Principles Study of the Structure and the Electronic Structure of Yttrium Aluminum Garnet Y3Al5O12
Int. J. Quantum Chem. 2009, 109 (9), 1991-1998.

Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A.
Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases. 
J. Comp. Chem. 2009, 30 (6), 934-939.


Pedone, A.; Pavone, M.; Menziani, M. C.; Barone, V.
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite. 
J. Chem. Theory Comput. 2008, 4 (12), 2130-2140.

Pagano, B.; Pavone, M.; Piccinelli, A. L.; Rastrelli, L.; Cuesta-Rubio, O.; Mattia, C. A.; Barone, V. Structural and Conformational Investigation of Nemorosone: A Combined X-Ray and Quantum Mechanical Study. 
Chem. Phys. Lett. 2008, 462 (4), 158-163.

Barone, V.; Biczysko, M.; Pavone, M.
The Role of Dispersion Correction to DFT for Modelling Weakly Bound Molecular Complexes in the Ground and Excited Electronic States. 
Chem. Phys. 2008, 346 (1), 247-256.

Pavone, M.; Rega, N.; Barone, V.
Implementation and Validation of DFT-D for Molecular Vibrations and Dynamics: The Benzene Dimer as a Case Study. 
Chem. Phys. Lett. 2008, 452 (4), 333-339.


Pasquini, M.; Schiccheri, N.; Piani, G.; Pietraperzia, G.; Becucci, M.; Biczysko, M.; Pavone, M.; Barone, V.
Isotopomeric Conformational Changes in the Anisole-Water Complex:  New Insights from HR-UV Spectroscopy and Theoretical Studies. 
J. Phys. Chem. A 2007, 111 (49), 12363-12371.

Pavone, M.; Cimino, P.; Crescenzi, O.; Sillanpää, A.; Barone, V.
Interplay of Intrinsic, Environmental, and Dynamic Effects in Tuning the EPR Parameters of Nitroxides:  Further Insights from an Integrated Computational Approach. 
J. Phys. Chem. B 2007, 111 (30), 8928-8939.

Cimino, P.; Pavone, M.; Barone, V.
Halogen Bonds between 2,2,6,6-Tetramethylpiperidine-N-Oxyl Radical and CxHyFzI Species:  DFT Calculations of Physicochemical Properties and Comparison with Hydrogen Bonded Adducts. 
J. Phys. Chem. A 2007, 111 (34), 8482-8490.

Barone, V.; Cimino, P.; Crescenzi, O.; Pavone, M.
Ab Initio Computation of Spectroscopic Parameters as a Tool for the Structural Elucidation of Organic Systems. 
J. Mol. Struct.: THEOCHEM 2007, 811 (1), 323-335.

Biczysko, M.; Piani, G.; Pasquini, M.; Schiccheri, N.; Pietraperzia, G.; Becucci, M.; Pavone, M.; Barone, V.
On the properties of microsolvated molecules in the ground (S[sub 0]) and excited (S[sub 1]) states: The anisole-ammonia 1:1 complex.
J. Chem. Phys. 2007, 127 (14).


Pavone, M.; Crescenzi, O.; Morelli, G.; Rega, N.; Barone, V.
Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach. 
Theor. Chem. Acc. 2006, 116 (4), 456-461.

Joubert, L.; Pavone, M.; Barone, V.; Adamo, C.
Comparative Static and Dynamic Study of a Prototype SN2 Reaction. 
J. Chem. Theory Comput. 2006, 2 (5), 1220-1227.

Pavone, M.; Sillanpää, A.; Cimino, P.; Crescenzi, O.; Barone, V.
Evidence of Variable H-Bond Network for Nitroxide Radicals in Protic Solvents. 
J. Phys. Chem. B 2006, 110 (33), 16189-16192.

Pavone, M.; Cimino, P.; De Angelis, F.; Barone, V.
Interplay of Stereoelectronic and Enviromental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe:  Further Insights from a First Principle Dynamical Approach. 
J. Am. Chem. Soc. 2006, 128 (13), 4338-4347.

Pavone, M.; Brancato, G.; Morelli, G.; Barone, V.
Spectroscopic Properties in the Liquid Phase: Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics. 
Chem. Phys. Chem. 2006, 7 (1), 148-156.


Cimino, P.; Pavone, M.; Barone, V.
Structural, Thermodynamic, and Magnetic Properties of Adducts between TEMPO Radical and Alcohols in Solution: New Insights from DFT and Discrete-Continuum Solvent Models. 
Chem. Phys. Lett. 2005, 419, 106-110.

Piccinelli, A. L.; Cuesta-Rubio, O.; Chica, M. B.; Mahmood, N.; Pagano, B.; Pavone, M.; Barone, V.; Rastrelli, L.
Structural Revision of Clusianone and 7-epi-Clusianone and Anti-HIV Activity of Polyisoprenylated Benzophenones. 
Tetrahedron 2005, 61 (34), 8206-8211.

Crescenzi, O.; Pavone, M.; De Angelis, F.; Barone, V.
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. 
J. Phys. Chem. B 2005, 109 (1), 445-453.


Pavone, M.; Benzi, C.; De Angelis, F.; Barone, V.
Hyperfine Coupling Constants of Dimethyl Nitroxide in Aqueous Solution: Car-Parrinello Molecular Dynamics and Discrete-Continuum Approaches. 
Chem. Phys. Lett. 2004, 395 (1), 120-126.

Pavone, M.; Barone, V.; Ciofini, I.; Adamo, C.
First-Principle Molecular Dynamics of the Berry Pseudorotation: Insights on 19F NMR in SF4
J. Chem. Phys. 2004, 120 (19), 9167-9174.

Benzi, C.; Crescenzi, O.; Pavone, M.; Barone, V.
Reliable NMR Chemical Shifts for Molecules in Solution by Methods Rooted in Density Functional Theory. 
Magn. Reson. Chem. 2004, 42 (S1), S57-S67.