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List of works by Michele Pavone

Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction

scientific article published on 3 November 2011

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

scientific article published on December 2008

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

scientific article published in 2018

Challenges of modeling nanostructured materials for photocatalytic water splitting

scientific article published in 2022

Comparative Static and Dynamic Study of a Prototype SN2 Reaction

scientific article published on 4 August 2006

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

scientific article published in December 2013

Effect of Coordination Sphere Geometry of Copper Redox Mediators on Regeneration and Recombination Behavior in Dye-Sensitized Solar Cell Applications

Evidence of variable H-bond network for nitroxide radicals in protic solvents

scientific article published in August 2006

First-Principles Study of Cu-Based Inorganic Hole Transport Materials for Solar Cell Applications

scientific article published in 2022

First-principle molecular dynamics of the Berry pseudorotation: Insights on 19F NMR in SF4

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

scientific article published in August 2007

Insufficient Hartree-Fock Exchange in Hybrid DFT Functionals Produces Bent Alkynyl Radical Structures

scientific article published on 11 January 2012

Interfacial electronic features in methyl-ammonium lead iodide and p-type oxide heterostructures: new insights for inverted perovskite solar cells

scientific article published on 11 December 2020

Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach

scientific article published on 4 July 2007

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

scientific article published in April 2006

Isotopomeric conformational changes in the anisole-water complex: new insights from HR-UV spectroscopy and theoretical studies.

scientific article published on 13 November 2007

Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches

scientific article published on 01 September 2010

On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex

scientific article

Origin and Electronic Features of Reactive Oxygen Species at Hybrid Zirconia-Acetylacetonate Interfaces

scientific article published on 23 September 2015

Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection

scientific article published on 8 November 2012

Oxide ion transport in Sr2Fe1.5Mo0.5O6−δ, a mixed ion-electron conductor: new insights from first principles modeling ⬇️

scientific article published on May 7, 2013

Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics.

scientific article published on 27 June 2014

Properties and Spectroscopies

Quantum mechanical embedding theory based on a unique embedding potential

scientific article published on 21 April 2011

Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

scientific article published in October 2004

Ru-Doping of P2-Na<sub><i>x</i></sub>Mn<sub>0.75</sub>Ni<sub>0.25</sub>O<sub>2</sub>-Layered Oxides for High-Energy Na-Ion Battery Cathodes: First-Principles Insights on Activation and Control of Reversible Oxide Redox Chemistry

scientific article published in 2022

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

scientific article published in January 2014

Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach

scientific article published in January 2005

Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study

scientific article published in September 2008

Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures

scientific article published on 16 June 2020

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

scientific article published in 2015

Unveiling structure-property relationships in Sr2Fe(1.5)Mo(0.5)O(6-δ), an electrode material for symmetric solid oxide fuel cells.

scientific article published on 9 April 2012

study of PbCrS O solid solution: an inside look at Van Gogh Yellow degradation

scientific article published on 10 March 2016

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