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TiO2 (DFTB (Luschtinetz2011 - Rutile (110) and anatase (101) + formic acid…
TiO2 (DFTB (Luschtinetz2011 - Rutile (110) and anatase (101) + formic acid, DFTB, Mattsson(2014) - Rutile (110) + formic acid (DFT+U), Gemming2010 - Rutile(110) + cytydine!!!, manzhos2015 - Rutile (110), anatas (101), amorph TiO2 + acetic acid), Umbrella sampling, Experimental, Metadynamics, DFT+AIMD+ab-initio, CMD (nada2016 - rutile (110, 001) + glycolate ion (CH2(OH)COO−) ))