Michele Pavone
Michele Pavone
Department of Chemical Sciences, University of Naples Federico II
Verifierad e-postadress på unina.it - Startsida
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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
6202009
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
2212011
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
1522005
Copper Bipyridyl Redox Mediators for Dye-Sensitized Solar Cells with High Photovoltage
Y Saygili, M Söderberg, N Pellet, F Giordano, Y Cao, AB Muņoz-García, ...
Journal of the American Chemical Society 138 (45), 15087-15096, 2016
1442016
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
1372013
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials
M Pavone, AM Ritzmann, EA Carter
Energy Environ. Sci., 2011
1262011
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
1242012
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
1122012
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
1072005
Effect of antisite defects on the formation of oxygen vacancies in Sr2FeMoO6: Implications for ion and electron transport
AB Muņoz-García, M Pavone, EA Carter
Chemistry of Materials 23 (20), 4525-4536, 2011
1032011
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
902004
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
892014
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
V Barone, M Biczysko, M Pavone
Chemical Physics 346 (1), 247-256, 2008
832008
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
792014
Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: Further insights from a first principle …
M Pavone, P Cimino, F De Angelis, V Barone
Journal of the American Chemical Society 128 (13), 4338-4347, 2006
762006
Unveiling the controversial mechanism of reversible Na storage in TiO2 nanotube arrays: Amorphous versus anatase TiO2
F Bella, AB Muņoz-García, G Meligrana, A Lamberti, M Destro, M Pavone, ...
Nano Research 10 (8), 2891-2903, 2017
742017
Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons
VB Oyeyemi, DB Krisiloff, JA Keith, F Libisch, M Pavone, EA Carter
The Journal of Chemical Physics 140 (4), 044317, 2014
732014
First-principles study of lanthanum strontium manganite: insights into electronic structure and oxygen vacancy formation
M Pavone, AB Muņoz-García, AM Ritzmann, EA Carter
The Journal of Physical Chemistry C 118 (25), 13346-13356, 2014
652014
Combined Structural, Chemometric, and Electrochemical Investigation of Vertically Aligned TiO2 Nanotubes for Na-ion Batteries
F Bella, AB Muņoz-García, F Colò, G Meligrana, A Lamberti, M Destro, ...
ACS Omega 3 (7), 8440-8450, 2018
612018
Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: Further insights from an integrated computational approach
M Pavone, P Cimino, O Crescenzi, A Sillanpää, V Barone
The Journal of Physical Chemistry B 111 (30), 8928-8939, 2007
562007
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Artiklar 1–20