Fig. 1. Multiscale modeling workflow to predict probabilities for electronic excitations, initial bond-breaking events due to electronic excitations, and the ensuing evolution toward chemical equilibrium in the condensed phase ^[28]

Fig. 2. (a) Representative ensemble-average atom kinetic energies during NAMD simulations with TD-DFT; (b) fraction of excited configurations that do not lead to a persistent chemical change after 100 fs of condensed-phase DFTB simulation^[28]

Fig. 3. Combined population analysis of all 800 sampled excited configurations (indexed by E) obtained from NAMD simulations and final products (indexed by P) obtained from 800 independent 10 ps condensed-phase DFTB simulations (Atom colors are gray for C and white for H) ^[28]（color online)

Fig. 4. Example cyclic species formed following the abstraction of hydrogen by an excited phenyl group (Atoms are colored cyan, red, yellow, and white for carbon, oxygen, silicon, and hydrogen, carbon and hydrogen atoms that are not part of the cycle have been rendered as grey) ^[43] (color online)

Fig. 5. Synergistic proton transfer reaction between three bridging water molecules leads to the production of benzene and silanol groups. The green arrow indicates the motion of hydrogen atoms^[43] (Color conventions follow those in Fig. 5, with the excited phenyl group also rendered in color, color online)

Fig. 6. Shows the average population time history of stable small molecules in the ensemble: (a) H₂ under dry conditions, (b) H₂ under wet conditions, (c) CH₄ under dry conditions, (d) CH₄ under wet conditions, (e) C₂H₆ under dry conditions, and (f) C₂H₆ under wet conditions ^[53] (color online)

Fig. 7. The average population time history of the cross-linked structure ensemble: (a) Si-C-C-Si cross-linked structure under dry conditions, (b) Si-C-C-Si cross-linked structure under wet conditions, (c) Si-C-Si cross-linked structure under dry conditions, (d) Si-C-Si cross-linked structure under wet conditions, (e) Si-Si cross-linked structure under dry conditions, and (f) Si-Si cross-linked structure under wet conditions ^[53]

Fig. 8. The chemical structures of the unaged and aged PDMS chains: (a) molecular structure and repeat unit of PDMS, (b) unaged PDMS chain, (c) aged chain with one Si-C-Si cross-link and four hydroxyl groups, (d) aged chain with one Si-C-C-Si cross-link and four hydroxyl groups, (e) scission chains of Si-O-Si main chain with two hydroxyl groups, (f) cross-linking structure after scission chain with three hydroxyl groups, (g) cross-linking structure with one Si-C-Si cross-link, one Si-C-C-Si cross-link, and six hydroxyl groups, and (h) crosslinking structure ith two Si-C-Si cross-links, one Si-C-C-Si cross-link, and eight hydroxyl groups ^[57]

Fig. 9. Temperature dependence of FAVs for H₂O molecules in the unaged and aged nano-silica/PDMS systems (The blue and gray regions in the insets represent the accessible volume and the occupied volume, respectively) ^[58] (color online)

Fig. 10. Stress-strain curves of the typical unaged and aged PDMS models in simulation and the pure PDMS in experiment ^[58]

Fig. 11. Simulation of radiation chemical reaction path of silicon foam in radiation-thermal environment^[7]

Fig. 12. Comparison between simulant and experimental yields of (a) H₂ and (b) CH₄ with different dose rates, absorbed total dose and temperatures ^[6]

Fig. 13. (a) Modeling stress-strain response (last loading cycle) of TR-55 rubber aged under various absorbed doses at zero strain; (b) corresponding shear modulus as a function of absorbed dose^[68]

Fig. 14. Comparison between the result of our model with experimental data^[70]