Valentina Cantatore

Researcher at Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry 2

My work as postdoctoral research fellow in the Energy and Material department started in April 2015. The main focus of my research is to use computational chemistry tools (ab initio methods, DFT and Molecular Dynamics) to study graphene-based materials. The work in progress in this moment tackles the possible modifications that could be obtained in the (pristine or doped) graphene electronic structure by adsorption of atoms or molecules. The computational approach, that utilizes universal qualitative properties of supercell calculations employing periodic boundary conditions, is motivated by the search for a “socket-plug standard” with generic properties to exploit as local photo-electrocatalytic site or molecular sensor.I carried out my university studies at University of Pisa (Italy) where in January 2014 I had also my PhD with a thesis focused on the simulation of photodynamics of azobenzene and azobenzene-derivative molecules. After the PhD I was PostDoc for one year at Universita’ del Piemonte Orientale (Alessandria, Italy) where I worked on the modeling of perovskite dye sensitized solar cells.

Source: chalmers.se

Showing 10 publications

2018

Design strategy of a graphene based bio-sensor for glucose

Valentina Cantatore, Santosh Pandit, Venkata Raghu Mokkapati et al
Carbon. Vol. 137, p. 343-348
Journal article
2018

Role of potassium in the enhancement of the catalytic activity of calcium oxide towards tar reduction

Pavleta Knutsson, Valentina Cantatore, Martin Seemann et al
Applied Catalysis B: Environmental. Vol. 229, p. 88-95
Journal article
2018

Role of potassium in the enhancement of the catalytic activity of calcium oxide towads tar reduction

Pavleta Knutsson, Valentina Cantatore, Martin Seemann et al
Applied Catalysis B: Environmental. Vol. 229 (5), p. 88-95
Journal article
2017

Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene

Valentina Cantatore, Itai Panas
Condensed Matter. Vol. 2 (4), p. 34-
Journal article
2017

Towards multifunctional coating in the boron-doped graphene/copper system

Valentina Cantatore, Itai Panas
Carbon. Vol. 115, p. 375-379
Journal article
2016

Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects

Valentina Cantatore, G. Granucci, G. Rousseau et al
Journal of Physical Chemistry A. Vol. 7 (19), p. 4027-4031
Journal article
2016

Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Valentina Cantatore, Itai Panas
Journal of Chemical Physics. Vol. 144, p. 151102-
Journal article
2016

Ab initio modeling of 2D layered organohalide lead perovskites

A. Fraccarollo, Valentina Cantatore, G. Boschetto et al
Journal of Chemical Physics. Vol. 144 (16)
Journal article
2016

Possible Socket-Plug Standard Connection for Functionalized Graphene – Validation by DFT

Valentina Cantatore, Itai Panas
Carbon. Vol. 104, p. 40-46
Journal article
2016

Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene

Valentina Cantatore, Itai Panas
Journal of Chemical Physics. Vol. 144 (15)
Journal article

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Showing 1 research projects

2018–

Light-weight high temperature materials beyond nickel-base alloys

Christine Geers Environmental Inorganic Chemistry
Valentina Cantatore Environmental Inorganic Chemistry 2
Chalmers

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