README.txt

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****GaAs_H2O_trajectory_molecular.zip**** The MD trajectory for the GaAs-H2O interface with the molecular adsorption mode of water.

****GaP_H2O_trajectory_molecular.zip**** The MD trajectory for the GaP-H2O interface with the molecular adsorption mode of water.

****GaP_H2O_trajectory_dissociative.zip**** The MD trajectory for the GaP-H2O interface with the dissociative adsorption mode of water.

****GaAs_H2O_trajectory_dissociative.zip**** The MD trajectory for the GaAs-H2O interface with the dissociative adsorption mode of water.

****anatase_TiO2_H2O_trajectory_dissociative.zip**** The MD trajectory for the anatase TiO2-H2O interface with the dissociative adsorption mode of water.

****anatase_TiO2_H2O_trajectory_molecular.zip**** The MD trajectory for the anatase TiO2-H2O interface with the molecular adsorption mode of water.

****GaN_H2O_trajectory_dissociative.zip**** The MD trajectory for the GaN-H2O interface with the dissociative adsorption mode of water.

****CdS_H2O_trajectory_molecular.zip**** The MD trajectory for the CdS-H2O interface with the molecular adsorption mode of water.

****ZnO_H2O_trajectory_mixed.zip**** The MD trajectory for the ZnO-H2O interface showing a coexistence of molecular and dissociative adsorption modes of water.

****SnO2_H2O_trajectory_mixed.zip**** The MD trajectory for the SnO2-H2O interface showing a coexistence of molecular and dissociative adsorption modes of water.

****rutile_TiO2_H2O_trajectory_molecular.zip**** The MD trajectory for the rutile TiO2-H2O interface with the molecular adsorption mode of water

****IP.zip**** The relaxed structures of semiconductor surfaces adopted to calculate the ionization potential (IP) reported in Chem. Mater. 2018, 30, 94-111.