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Valentina Cantatore
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Year
Role of potassium in the enhancement of the catalytic activity of calcium oxide towards tar reduction
P Knutsson, V Cantatore, M Seemann, PL Tam, I Panas
Applied Catalysis B: Environmental 229, 88-95, 2018
502018
Ab initio modeling of 2D layered organohalide lead perovskites
A Fraccarollo, V Cantatore, G Boschetto, L Marchese, M Cossi
The Journal of Chemical Physics 144 (16), 164701, 2016
412016
Simulation of the π→ π∗ photodynamics of azobenzene: Decoherence and solvent effects
V Cantatore, G Granucci, M Persico
Computational and Theoretical Chemistry 1040, 126-135, 2014
362014
Photoisomerization of self-assembled monolayers of azobiphenyls: Simulations highlight the role of packing and defects
V Cantatore, G Granucci, G Rousseau, G Padula, M Persico
The Journal of Physical Chemistry Letters 7 (19), 4027-4031, 2016
312016
Oxidation driven permeation of Iron oxide scales by chloride from experiment guided first-principles modeling
V Cantatore, MA Olivas Ogaz, J Liske, T Jonsson, JE Svensson, ...
The Journal of Physical Chemistry C 123 (42), 25957-25966, 2019
112019
Design strategy of a graphene based bio-sensor for glucose
V Cantatore, S Pandit, V Mokkapati, S Schindler, S Eigler, I Mijakovic, ...
Carbon 137, 343-348, 2018
112018
Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
V Cantatore, I Panas
The Journal of Chemical Physics 144 (15), 151102, 2016
112016
The photo-orientation of azobenzene in viscous solutions, simulated by a stochastic model
V Cantatore, G Granucci, M Persico
Physical Chemistry Chemical Physics 16 (45), 25081-25092, 2014
102014
Evidence for electron transfer between graphene and non‐covalently bound π‐systems
SM Brülls, V Cantatore, Z Wang, PL Tam, P Malmberg, J Stubbe, B Sarkar, ...
Chemistry–A European Journal 26 (29), 6694-6702, 2020
82020
Possible socket-plug standard connection for functionalized graphene–Validation by DFT
V Cantatore, I Panas
Carbon 104, 40-46, 2016
82016
Photo-orientation of axial molecules
P Van Leuven, V Cantatore, M Persico
Physical Chemistry Chemical Physics 14 (6), 1957-1964, 2012
82012
Stochastic model for photoinduced anisotropy
V Cantatore, G Granucci, M Persico
Journal of Computational Chemistry 33 (10), 1015-1022, 2012
42012
Enhanced Manifold of States Achieved in Heterostructures of Iron Selenide and Boron-Doped Graphene
V Cantatore, I Panas
Condensed Matter 2, 34, 2017
22017
Towards multifunctional coating in the boron-doped graphene/copper system
V Cantatore, I Panas
Carbon 115, 375-379, 2017
22017
Insights into the zinc effect on radio-cobalt deposition on stainless steel piping surfaces under BWR conditions from experiment guided 1st principles modelling
V Cantatore, C Geers, J Chen, I Panas
Journal of Nuclear Materials 540, 152361, 2020
12020
Simulations of nonadiabatic dynamics in complex systems: application to self assembled monolayers
V CANTATORE
12014
Bonding between π-Conjugated Polycations and Monolayer Graphene: Decisive Role of Anions
SM Brülls, V Cantatore, PL Tam, P Malmberg, E Ahlberg, I Panas, ...
The Journal of Physical Chemistry C, 2023
2023
Pt accelerated coarsening of A15 precipitates in Cr-Si alloys
AS Ulrich, AJ Knowles, V Cantatore, A Bhowmik, MT Wharmby, C Geers, ...
Materials & Design 218, 110655, 2022
2022
Multi-Purpose Functionalization of Boron-Doped Graphene: insights from in silico experiments
V Cantatore
2018
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Articles 1–19