Modelling and Simulation in Chemistry (MOSAIC)

Research team publications

Simultaneous bisphenol A and glass fiber recovery from glass fiber-reinforced epoxy resins via NaOH-mediated alcoholysis

Source
Results in Engineering - ISSN 2590-1230-32 (2026) p.
Author(s)
    Carlos Marquez, Yixue Zhang, Karolien Vanbroekhoven, Marc Comi, Jelle Vekeman, Frank De Proft, Jan Jordens, Tom Rommens, Jan Ivens, Joey Abi Rizk, Elias Feghali, Kathy Elst

2026 Roadmap on Digitalising Materials Science

Source
JPhys Materials - ISSN 2515-7639- (2026) p.
Author(s)
    Kevin Rossi, Federico Grasselli, Amila Akagic, Jesper Friis, Ivor Lončarić, Theodore Pavloudis, Joseph Kioseoglou, Johannes Wasmer, Attila Cangi, Stefan Blügel, Leticia A Gracia, Belén Hernández Gascón, Amra Hasečić, Javier Heras-Domingo, Francesco Mercuri, Alexei Kuzmin, Giovanni Bertoni, Paolo Rosi, Enzo Rotunno, Vincenzo Grillo, Muhammet Cahit Kulaç Kulaç, Bahattin Koc, Andy S. Anker, Jin Hyun Chang, Jelle Vekeman, Toon Verstraelen, Matteo Cobelli, Luke PJ Gilligan, Stefano Sanvito, Sepideh Baghaee Ravari, Lei Zhang, Markus Stricker, Jonathan Schmidt, Dario Calvani, Amil Aligayev, Benjamin Udofia, Gauravkumar LAthiya, Francisco Javier Domínguez-Gutiérrez, Patricia Alexandra Gregório Ramos, José Manuel Oliveira, Silvia Bonfanti, Tero Mäkinen, Mikko Alava, Dmytro Khomenko, Matthias Stosiek, Yuhao Zhang, Patrick Rinke, Milica Todorović, Adrian Mirza, Kevin Maik Maik Jablonka

Computational investigation of hydrogen abstraction and aqueous interaction of thyroxine : a combined DFT and molecular dynamics study

Source
Chemical papers - ISSN 0366-6352- (2026) p.
Author(s)
    Jamelah S. Al-Otaibi, Y. Sheena Mary, Shargina Beegum, J.B. Bhagyasree, Stevan Armakovic, Sanja J. Armakovic, Christian Van Alsenoy, Maria Cristina Gamberini

Concentration-dependent SERS, DFT, NCI, and molecular dynamics investigation of N-(5-chloropyrazin-2-yl)-4-ethylbenzamide (CEB) adsorbed on silver colloid

Source
Spectrochimica acta: part A: molecular and biomolecular spectroscopy - ISSN 1386-1425-360 (2026) p.
Author(s)

Shape stabilization and photothermal conversion of paraffin wax as a phase change material encapsulated by large-diameter carbon tubes

Source
ACS applied engineering materials - ISSN 2771-9545-4:5 (2026) p. 2335-2348
Author(s)
    Jingwei Li, Shiya Zheng, Yicheng Yu, Jianjun Li, Umedjon Khalilov, Yuldosh Yu. Yakubov, Aziz Bakhtiyarovich Ibragimov, Haibao Lu