Publications

2024

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. https://doi.org/10.1002/jcc.27434

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. https://doi.org/10.1039/D4CP00805G

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. https://pubs.acs.org/doi/full/10.1021/acs.chemmater.3c02981

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. https://doi.org/10.1002/solr.202300977

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. https://doi.org/10.1039/D3CP02712K

2023

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. https://doi.org/10.1038/s41467-023-41083-2

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. https://doi.org/10.1016/j.coelec.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. https://doi.org/10.1021/acs.chemmater.3c01196

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. https://doi.org/10.1016/j.jinorgbio.2023.112298

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. https://doi.org/10.1039/D3SE00362K

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. https://doi.org/10.1021/acs.jctc.3c00393

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 https://doi.org/10.1039/D3CP01201H

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. https://doi.org/10.1002/smll.202303575

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. https://doi.org/10.1039/D3CC00960B

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. https://doi.org/10.1021/acs.chemmater.3c00145

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. https://pubs.acs.org/doi/10.1021/acsaem.2c02999

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 . https://doi.org/10.1039/D2TA08772C

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. https://doi.org/10.1111/jace.18494

2022

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. https://doi.org/10.1002/aenm.202203175

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. https://doi.org/10.1021/acsaem.2c01455

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. https://doi.org/10.3390/ma15165703

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. https://doi.org/10.1021/acs.jpcc.2c03077

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. https://doi.org/10.1039/D2CP01270G

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. https://doi.org/10.1021/acs.inorgchem.2c01370

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. https://doi.org/10.1021/acs.nanolett.2c00937

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), 723https://doi.org/10.3390/cryst12050723

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. https://doi.org/10.1557/s43578-022-00579-1

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. https://doi.org/10.1039/D1CS00648G

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. https://doi.org/10.1016/j.chempr.2021.10.017

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. https://doi.org/10.1016/j.mcat.2021.112036

2021

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. http://lidsen.com/journals/jept/jept-03-02-022

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. https://doi.org/10.1039/D0CS01336F

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. https://doi.org/10.1016/j.dyepig.2021.109532

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. https://doi.org/10.1021/acsenergylett.1c01020

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. https://doi.org/10.1021/acs.jpcc.0c10107

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. https://doi.org/10.3390/app112210545

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. https://doi.org/10.3390/en14051230

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. https://doi.org/10.3390/ma14071645

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. https://doi.org/10.1002/aenm.202100785

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. https://doi.org/10.3389/fchem.2021.716329

2020

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. https://doi.org/10.1039/D0CP05328G

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. https://doi.org/10.1016/j.mcat.2020.111181

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. https://doi.org/10.3390/catal10111340

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. https://doi.org/10.1039/D0TA05350C

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. https://doi.org/10.1039/D0CP02760J

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. https://doi.org/10.1039/D0NA00230E

Pavone, M.; Caspary Toroker, M.
Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting. 
ACS Energy Lett. 2020, 5 (6), 2042-2044. https://doi.org/10.1021/acsenergylett.0c01086

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. https://doi.org/10.3390/cryst10060526

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. https://doi.org/10.1088/2515-7639/ab953d

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. https://doi.org/10.1021/acs.macromol.0c00280

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. https://doi.org/10.1021/acsenergylett.0c00319

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. https://doi.org/10.1021/acs.jpcc.9b08993

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. https://doi.org/10.1002/jcc.26364

2019

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. https://doi.org/10.1016/j.commatsci.2019.109141

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. https://doi.org/10.1021/acsaem.9b00652

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. https://doi.org/10.1021/acs.jpcc.9b04715

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. https://doi.org/10.1149/2.0041907jes

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. https://doi.org/10.1021/acsomega.8b02859

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. https://doi.org/10.3389/fchem.2019.00158

2018

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. https://doi.org/10.1016/j.electacta.2018.09.204

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. https://doi.org/10.1021/acsaem.8b00957

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. https://doi.org/10.1021/acsomega.8b01117

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. https://doi.org/10.1039/C8GC01162A

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. https://doi.org/10.3390/inorganics6020053

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. https://doi.org/10.1039/C8CP00848E

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. https://doi.org/10.1039/C7PY01933E

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. https://doi.org/10.1016/j.cplett.2018.01.005

2017

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. https://doi.org/10.1016/j.tetlet.2017.07.098

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. https://doi.org/10.1021/acs.jpcc.7b05125

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. https://doi.org/10.1007/s12274-017-1656-6

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. https://doi.org/10.1039/C7TA03340K

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. https://doi.org/10.1039/C7TA00338B

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. https://doi.org/10.1021/acs.jpcc.7b01449

2016

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. https://doi.org/10.1063/1.4972012

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. https://doi.org/10.1021/jacs.6b10721

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. https://doi.org/10.1039/C6CP05089A

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. https://doi.org/10.1039/C6CP04213A

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. https://doi.org/10.1039/C6DT02177H

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. https://doi.org/10.1039/C5SC04362J

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. https://doi.org/10.1039/C5RA23049G

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. https://doi.org/10.1021/acs.chemmater.5b03262

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. https://doi.org/10.1002/qua.25170

2015

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. https://doi.org/10.1021/acs.jpcc.5b08659

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. https://doi.org/10.1021/acsami.5b06988

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. https://doi.org/10.1007/s00214-015-1721-8

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. https://doi.org/10.1039/C5CP01020A

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. https://doi.org/10.1007/s11244-014-0341-1

2014

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. https://doi.org/10.1021/ar4003174

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. https://doi.org/10.1021/jp500352h

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. https://doi.org/10.1021/ja502629j

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. https://doi.org/10.1039/C4TA00801D

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. https://doi.org/10.1063/1.4862159

2013

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. https://doi.org/10.1063/1.4846295

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. https://doi.org/10.1557/mrc.2013.28

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. https://doi.org/10.1021/cm401052w

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. https://doi.org/10.1039/C3CP50995H

2012

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. https://doi.org/10.1103/PhysRevLett.109.198303

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. https://doi.org/10.1039/C2JM34479C

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. https://doi.org/10.1021/jp304811z

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. https://doi.org/10.1021/ja3063106

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. https://doi.org/10.1021/ja300831k

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. https://doi.org/10.1007/s00214-012-1211-1

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. https://doi.org/10.1021/jz201564g

2011

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. https://doi.org/10.1039/C1EE02377B

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. https://doi.org/10.1021/cm201799c

Huang, C.; Pavone, M.; Carter, E. A.
Quantum Mechanical Embedding Theory Based on a Unique Embedding Potential. 
J. Chem. Phys. 2011, 134 (15), 154110. https://doi.org/10.1063/1.3577516

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. https://doi.org/10.1021/jp108554j

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. https://doi.org/10.1002/cphc.201100447

2010

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. https://doi.org/10.1103/PhysRevB.82.184118

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. https://doi.org/10.1021/jp102232c

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. https://doi.org/10.1103/PhysRevB.82.064114

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. https://doi.org/10.1021/jp904260p

2009

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. https://doi.org/10.1103/PhysRevB.80.014105

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. https://doi.org/10.1002/qua.22030

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. https://doi.org/10.1002/jcc.21112

2008

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. https://doi.org/10.1021/ct8003035

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. https://doi.org/10.1016/j.cplett.2008.07.104

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. https://doi.org/10.1016/j.chemphys.2008.02.036

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. https://doi.org/10.1016/j.cplett.2007.12.075

2007

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. https://doi.org/10.1021/jp0757558

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. https://doi.org/10.1021/jp0727805

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. https://doi.org/10.1021/jp073567b

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. https://doi.org/10.1016/j.theochem.2006.12.056

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). https://ur.booksc.eu/book/21876228/8bd894

2006

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. https://doi.org/10.1007/s00214-006-0098-0

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. https://doi.org/10.1021/ct0600159

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. https://doi.org/10.1021/jp063872h

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. https://doi.org/10.1021/ja0574872

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. https://doi.org/10.1002/cphc.200500357

2005

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. https://doi.org/10.1016/j.cplett.2005.11.067

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. https://doi.org/10.1016/j.tet.2005.06.030

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. https://doi.org/10.1021/jp046334i

2004

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. https://doi.org/10.1016/j.cplett.2004.07.054

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. https://doi.org/10.1063/1.1707012

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. https://doi.org/10.1002/mrc.1447