PUBLICATIONS

1)
Aleksa Kojčinović, Žan Kovačič, Matej Huš, Blaž Likozar, and Miha Grilc. 2021.
Furfural hydrogenation, hydrodeoxygenation and etherification over MoO2 and MoO3: A combined experimental and theoretical study.

Applied Surface Science 543, 148836
DOI:
10.1016/j.apsusc.2020.148836


2)
Daniele Micale, Riccardo Uglietti, Mauro Bracconi, and Matteo Maestri. 2021.
Coupling Euler–Euler and Microkinetic Modeling for the Simulation of Fluidized Bed Reactors: an Application to the Oxidative Coupling of Methane.

Ind. Eng. Chem. Res., 95.
DOI:
10.1021/acs.iecr.0c05845


3)
Brett Pomeroy, Miha Grilc, Sašo Gyergyek, and Blaž Likozar. 2021.
Catalyst structure-based hydroxymethylfurfural (HMF) hydrogenation mechanisms, activity and selectivity over Ni.

Chemical Engineering Journal 412, 25, 127553.
DOI:
10.1016/j.cej.2020.127553


4)
Žan Kovačič, Blaž Likozar, and Matej Huš. 2020.
Photocatalytic CO 2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations.

ACS Catal. 10, 24, 14984–15007.
DOI:
10.1021/acscatal.0c02557


5)
Andraž Pavlišič, Matej Huš, Anže Prašnikar, and Blaž Likozar. 2020.
Multiscale modelling of CO2 reduction to methanol over industrial Cu/ZnO/Al2O3 heterogeneous catalyst: Linking ab initio surface reaction kinetics with reactor fluid dynamics.

Journal of Cleaner Production 275, 122958.
DOI:
10.1016/j.jclepro.2020.122958


6)
Srikanth Ravipati, Mayeul d’Avezac, Jens Nielsen, James Hetherington, and Michail Stamatakis. 2020.
A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions.

The journal of physical chemistry. A 124, 35, 7140–7154.
DOI:
10.1021/acs.jpca.0c03571
PubMed-ID:
32786994


CONTACT

Fraunhofer-Institut für
Fertigungstechnik und Angewandte
Materialforschung IFAM
Bereich Klebtechnik und Oberflächen
Adhäsions- und Grenzflächenforschung
AG Applied Computational Chemistry

Wiener Straße 12 | 28359 Bremen
Telefon +49 421 2246-487 | Fax -430

Dr. Welchy Leite Cavalcanti
welchy.leite.cavalcanti@ifam.fraunhofer.de
www.ifam.fraunhofer.de

 

© Fraunhofer IFAM-ReaxPro 2020

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A Horizon 2020 Industrial Leadership Project

ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes is a LEIT project in the call DT-NMBP-09-2018 – Accelerating the uptake of materials modelling software (IA), under grant agreement 814416.