Our work done in collaboration with the group of Prof. JC Colmenares is out. Check how we used H-terminated clusters to get insights into chemical transformations of HMF at the TiO2(atanase) surface. Our approach involve state-of-the-art DLNO-CCSD(T) energy calculations and numerical partial Hessian evaluation for reliable IR and Raman spectra prediction.

“Selective Oxidation of 5‐Hydroxymethylfurfural to 2,5‐Diformylfuran by Visible Light‐Driven Photocatalysis over In Situ Substrate‐Sensitized Titania”

A. Khan, M. Goepel, A. Kubas, D. Łomot, W. Lisowski, D. Lisovytsky, A. Nowicka, J.C. Colmenares, R. Glaser
ChemSusChem, 2021, https://doi.org/10.1002/cssc.202002687