Modelling and Simulation in Chemistry (MOSAIC)

Research team publications

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

Plasma-assisted CH₄ activation on Cu/CeO₂ catalysts : insights into the effect of catalyst surface and vibrational excitation

Source
Physical chemistry, chemical physics - ISSN 1463-9076-28:7 (2026) p. 4753-4763
Author(s)

A DFT study on defect-mediated surface modification of titania by Grignard reagent

Source
The journal of physical chemistry: C : nanomaterials and interfaces - ISSN 1932-7447-130:3 (2026) p. 1165-1175
Author(s)