This archive contains the data and the RStudio scripts used for the Figure. It contains two folders -1) water_slabs: for Figures 2, 3, 4, 5, 6, 7, S1, S2, S3, S4, S5 * The script transition.R (Figures 2 and S1) plots the electronic transition analyses. It used the data stored in trans_analy folder * The script SPE_1trj.R (Figure 3) * The script SPE_water_slab.R (Figures 4, 5, 6, 7 S2, S3, S4, S5) plots the electronic stopping power curves from the data stored in the bs**** folders. Below is the correspondence between the basis set names used in the folders and file names and the basis sethe nomeclature used in the article "bs1" --> "F2-C2" "bs2" --> "F2-C3" "bs3" --> "F3-C4" "bs4" --> "F4-C5" "bs5" --> "F4-C6" "bs6" --> "F2-C6" "bs1_c1" --> "F2-C2(3.2.5/3.2.5)" "bs2_c1" --> "F2-C3(3.2.5/3.2.5)" "bs1_c2" --> "F2-C2(3.3.5/3.2.5)" "bs2_c2" --> "F2-C3(3.3.5/3.2.5)" "bs1_c3" --> "F2-C2(8.2.5/8.2.5)" "bs1_c4" --> "F2-C2(12.2.5/12.2.5)" "bs1_c5" --> "F2-C2(3.4.5/3.2.5)" "bs1_c6" --> "F2-C2(3.3.5/4.3.3)" "bs7_c2" --> "Fmin-Cmin(3.3.5/3.2.5)" "bs8_c2" --> "F2-Cryd2(3.3.5/3.2.5)" "bs1_c1b" --> "F2-C2(3.2.5/3.2.5)b" "bs1_c1c" --> "F2-C2(3.2.5/3.2.5)c" "bs1_c1d" --> "F2-C2(3.2.5/3.2.5)d" "bs3r_c6" --> "F2-C4(3.3.5/4.3.3)" "abs1_c6" --> "F2-Caug2(3.3.5/4.3.3)" The file names follow the synthax wslab_AAAA_KBBBB_ICCCC.{out/rtp}DDDD where AAAA refers to the basis set, BBBB to the kinetic energy of the projectile, CCCC to the slab number and DDDD to the deMon2k run number respectively. the wslab_AAAA_KBBBB_ICCCC.outDDDD files are the main deMon2k output (out) files the wslab_AAAA_KBBBB_ICCCC.rtpDDDD files are the deMon2k real-time-propagation (rtp) files See the deMon2k manual for details. To calculate the stopping power we use the values of the energy at each RT-TD-ADFT propagation step given in the rtp files -2) water_cyl: ffor plotting Figures 9 and 10 and S6 * The script SPE_water_cyl.R calculates the stopping power curves for basis sets