List of works by Mauro Boero

A detailed insight into the catalytic reduction of NO operated by Cr-Cu nanostructures embedded in a CeO surface

scientific article published on 01 October 2018

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network.

scientific article published in January 2009

A mechanism of adsorption of beta-nicotinamide adenine dinucleotide on graphene sheets: experiment and theory

scientific article published in October 2009

Ab initio simulation of phase transitions and dissociation of H2S at high pressure

scientific article published on 01 August 2000

Ab initio simulations of photoinduced interconversions of oxygen deficient centers in amorphous silica

scientific article published on 18 October 2001

An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface

scientific article published on 30 November 2016

Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene

scientific article published on 25 April 2013

Atomic Structure of Glassy GeTe<sub>4</sub> as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces

scientific article published on 30 November 2020

Atomic structure of amorphous SiN: Combining Car–Parrinello and Born–Oppenheimer first-principles molecular dynamics

scientific article published in 2022

Catalytic role of metal ion in the selection of competing reaction paths: a first principles molecular dynamics study of the enzymatic reaction in ribozyme

scientific article published on 01 July 2002

Charge Localization in DNA Fibers

scientific article published in Physical Review Letters

Charge localisation and hopping in DNA

Communication: hydration structure and polarization of heavy alkali ions: a first principles molecular dynamics study of Rb+ and Cs+

scientific article published on 01 July 2012

Conformational changes in a flexible, encapsulated dicarboxylate: evidence from density functional theory simulations

scientific article published in August 2009

Density and temperature dependence of proton diffusion in water: a first-principles molecular dynamics study

scientific article published on 01 September 2005

Dispersion and localization of electronic states at a ferrocene/Cu(111) interface

scientific article published on 14 November 2011

Dissociation of water molecule at three-fold oxygen coordinated V site on the InVO4 (001) surface

Double Proton Coupled Charge Transfer in DNA

scientific article published on 01 August 2006

Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes:  First-Principles Molecular Dynamics Simulations of a Fully Hydrated Model System

scientific article published in September 2005

E' centers in alpha quartz in the absence of oxygen vacancies: a first-principles molecular-dynamics study

scientific article published on 10 November 2003

Electronic structures of promising photocatalysts InMO4 (M=V, Nb, Ta) and BiVO4 for water decomposition in the visible wavelength region

Enol-to-keto tautomerism of peptide groups

scientific article published on 01 March 2006

Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications

Excess electron in water at different thermodynamic conditions.

scientific article published on 21 September 2007

Exohedral M-C60 and M2-C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis

scientific article published on 01 September 2015

First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate

First principles molecular dynamics study of catalytic reactions of biological macromolecular systems: toward analyses with QM/MM hybrid molecular simulations.

scientific article published on 24 August 2007

First-Principles Study of Dissociation Processes for the Synthesis of Fe and Co Oxide Nanoparticles.

scientific article

First-principles molecular dynamics study of proton transfer mechanism in bovine cytochrome c oxidase

scientific article published on 24 August 2007

First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water

scientific article published on 06 June 2003

Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase

scientific article published on 17 September 2013

From Salicylaldehyde to Chiral Salen Sulfonates - Syntheses, Structures and Properties of New Transition Metal Complexes Derived from Sulfonato Salen Ligands

article published in 2010

How seaweeds release the excess energy from sunlight to surrounding sea water.

scientific article published on 12 June 2017

Hsc70 ATPase: an insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction

scientific article published on 01 December 2006

Hydration of alkali ions from first principles molecular dynamics revisited

scientific article published on 01 January 2007

Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics

scientific article published in August 2007

Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water.

scientific article

Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study

scientific article published on 01 October 2000

Hydrogen storage mechanism and diffusion in metal-organic frameworks

scientific article published on 01 April 2019

Hydrophobic-hydrophilic interactions of water with alkanethiolate chains from first-principles calculations

scientific article published on 01 September 2005

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2.

scientific article published in July 2017

Influence of hydrogen-bonding configurations on the physical properties of hydrogenated amorphous silicon

scientific article published on 01 December 1994

Inhomogeneous RVO4 Photocatalyst Systems (R = Y, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu)

Interacting Lewis-X carbohydrates in condensed phase: a first-principles molecular dynamics study

scientific article published on 06 October 2011

Layered Simple Hydroxides Functionalized by Fluorene-Phosphonic Acids: Synthesis, Interface Theoretical Insights, and Magnetoelectric Effect

LeuRS synthetase: a first-principles investigation of the water-mediated editing reaction.

scientific article published on 3 October 2011

Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments.

scientific article

Mobility of a single alkali metal atom on fullerene C60: first principles molecular dynamical study

scientific article published in October 2010

Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower

scientific article published on 19 June 2019

Nylon-Oligomer Hydrolase Promoting Cleavage Reactions in Unnatural Amide Compounds

scientific article published on 21 March 2014

Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study

scientific article published on 01 July 2015

Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase

scientific article published on 18 July 2007

Protonation of a hydroxide anion bridging two divalent magnesium cations in water probed by first-principles metadynamics simulation.

scientific article

Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

scientific article published on 26 May 2020

Reducing the Cost and Preserving the Reactivity in Noble-Metal-Based Catalysts: Oxidation of CO by Pt and Al-Pt Alloy Clusters Supported on Graphene.

scientific article published on 16 February 2016

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions.

scientific article published in November 2015

Role of π-Radicals in the Spin Connectivity of Clusters and Networks of Tb Double-Decker Single Molecule Magnets.

scientific article

Screening the 4f-electron spin of TbPc2 single-molecule magnets on metal substrates by ligand channeling

scientific article published on 30 October 2019

Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports.

scientific article

Steric and electronic selectivity in the synthesis of Fe-1,2,4,5-tetracyanobenzene (TCNB) complexes on Au(111): From topological confinement to bond formation

Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C1(17418)-C76, U@ C1(28324)-C80, and Th@ C1(28324)-C80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion

scientific article published on 04 December 2018

Tautomerism in Reduced Pyrazinacenes

scientific article published on 01 February 2010

Tautomers of extended reduced pyrazinacenes: a density-functional-theory based study

scientific article published on 06 December 2010

The Role of Ni-Based Cocatalyst in Inhomogeneous RVO4 Photocatalyst Systems (R = Y, Gd)

The electronic structures of the thin films of InVO4 and TiO2 by first principles calculations

The initiation mechanisms for surface hydrosilylation with 1-alkenes

scientific article published on 21 January 2011

The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

scientific article

The structure of liquid GeSe revisited: a first principles molecular dynamics study

scientific article published on 01 May 2013

Thermal behavior of Si-doped fullerenes vs their structural stability at T=0K: A density functional study

Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics.

scientific article published on 29 March 2017

Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

scientific article published on 01 August 2020

Unique Structural Relaxations and Molecular Conformations of Porphyra-334 at the Excited State

scientific article published on 29 August 2019

Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes

scientific article published on 01 February 2015

Water adsorption onto Y and V sites at the surface of the YVO4 photocatalyst and related electronic properties

Water molecule adsorption properties on surfaces of MVO4 (M = In, Y, Bi) photo-catalysts

Water molecule adsorption properties on the BiVO4 (100) surface

scientific article published in May 2006

Water solvation properties: an experimental and theoretical investigation of salt solutions at finite dilution

scientific article published on 01 July 2009

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