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List of works by Marco Molinari

Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability

scientific article published on 18 November 2014

Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay–Water Interfaces

Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO 2

Atomistic modelling of adsorption and segregation at inorganic solid interfaces

Ba6−3x Nd8+2x Ti18O54 Tungsten Bronze: A New High-Temperature n-Type Oxide Thermoelectric

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximizing Their Activity

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence. ⬇️

scientific article

Controlling the {111}/{110} Surface Ratio of Cuboidal Ceria Nanoparticles

scientific article published on 18 March 2019

Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3: a combined experimental and computational study

scientific article

Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries

scientific article published on 08 July 2019

Density functional theory investigation of the layered uranium oxides U3O8 and U2O5

scientific article published on 01 February 2015

Droplet Misalignment Limit for Inkjet Printing into Cavities on Textured Surfaces

scientific article published on 09 July 2019

Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles

scientific article published on 29 May 2013

Hydride ion formation in stoichiometric UO2

scientific article published on 01 November 2015

Impact of Hydrogen on the Intermediate Oxygen Clusters and Diffusion in Fluorite Structured UO2+x

scientific article published on 05 March 2019

In-situ observation of radiation physics and chemistry of nanostructured cerium oxide in water

scholarly article by Muhammad Sajid Ali Asghar et al published 17 October 2018 in Materials research express

Low Field, Benchtop NMR Spectroscopy as a Potential Tool for Point-of-Care Diagnostics of Metabolic Conditions: Validation and Protocols

Low-Field, Benchtop NMR Spectroscopy as a Potential Tool for Point-of-Care Diagnostics of Metabolic Conditions: Validation, Protocols and Computational Models

Low-Field, Benchtop NMR Spectroscopy as a Potential Tool for Point-of-Care Diagnostics of Metabolic Conditions: Validation, Protocols and Computational Models

scientific article published on 27 December 2018

Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment

scientific article published on 15 March 2011

Modeling the Interaction of Nanoparticles with Mineral Surfaces: Adsorbed C60 on Pyrophyllite

scientific article published on 15 July 2013

Modelling the effects of surfactant loading level on the sorption of organic contaminants on organoclays

scholarly article in RSC Advances, vol. 5 no. 58, 2015

Morphology and Surface Analysis of Pure and Doped Cuboidal Ceria Nanoparticles

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling. ⬇️

scientific article published on 19 December 2017

Protecting Ceria Nanocatalysts—The Role of Sacrificial Barriers

scientific article published on 12 September 2018

Quantifying the impact of disorder on Li-ion and Na-ion transport in perovskite titanate solid electrolytes for solid-state batteries

scientific article published in 2020

Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxides ⬇️

scholarly article by Jakub D. Baran et al published 6 October 2016 in Chemistry of Materials

Simulation of the Adsorption and Transport of CO2 on Faujasite Surfaces

Sorptive characteristics of organomontmorillonite toward organic compounds: a combined LFERs and molecular dynamics simulation study

scientific article published in July 2011

Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO2

article published in 2012

Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles

scientific article published on 23 January 2020

Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces

Structural, electronic and thermoelectric behaviour of CaMnO3 and CaMnO(3−δ)

Structure and Properties of Some Layered U2O5 Phases: A Density Functional Theory Study

scientific article published on 5 April 2017

Structure of Water Saturated CTMA-Montmorillonite Hybrid: Molecular Dynamics Simulation Investigation

The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide

scholarly article by Joseph M. Flitcroft et al published 2018 in Journal of Materials Chemistry A

The energetics of carbonated PuO2 surfaces affects nanoparticle morphology: a DFT+U study

scientific article published on 19 March 2020

The impact of tilt grain boundaries on the thermal transport in perovskite SrTiO3 layered nanostructures. A computational study

scientific article published on 01 August 2018

The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries

scientific article published on 20 September 2019

Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide

scientific article published on 25 September 2020

Toward Modeling Clay Mineral Nanoparticles: The Edge Surfaces of Pyrophyllite and Their Interaction with Water

Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54)): An Intrinsic Nanostructured Material and Its Defect Distribution ⬇️

scientific article

Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

surfinpy: A Surface Phase Diagram Generator

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