20.500.12556/RUL-166662 Inequivalent solvation effects on the N 1s levels of self-associated melamine molecules in aqueous solution This work shows how the N 1s photoemission (PE) spectrum of self-associated melamine molecules in aqueous solution has been successfully rationalized using an integrated computational approach encompassing classical metadynamics simulations and quantum calculations based on density functional theory (DFT). The first approach allowed us to describe interacting melamine molecules in explicit waters and to identify dimeric configurations based on π–π and/or H-bonding interactions. Then, N 1s binding energies (BEs) and PE spectra were computed at the DFT level for all structures both in the gas phase and in an implicit solvent. While pure π-stacked dimers show gas-phase PE spectra almost identical to that of the monomer, those of the H-bonded dimers are sensibly affected by NH···NH or NH···NC interactions. Interestingly, the solvation suppresses all of the non-equivalences due to the H-bonds yielding similar PE spectra for all dimers, matching very well our measurements. physical chemistry molecular interactions melamine fizikalna kemija molekulske interakcije melamin true false true Angleški jezik Slovenski jezik Članek v reviji 2025-01-21 09:14:53 2025-01-21 09:14:54 2025-04-04 14:11:15 0000-00-00 00:00:00 2023 0 0 Str. 3016–3025 iss. 13 Vol. 127 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544 1520-6106 10.1021/acs.jpcb.3c00327 223211011 ponzi-et-al-2023-inequivalent-solvation-effects-on-the-n-1s-levels-of-self-associated-melamine-molecules-in-aqueous.pdf ponzi-et-al-2023-inequivalent-solvation-effects-on-the-n-1s-levels-of-self-associated-melamine-molecules-in-aqueous.pdf 1 D1781AB43782F3E13249D19771E9BD86 ce13b491238cb653023c57a6f1d8b4346c98f868baf5ea76e23aee2187ac27e6 cf742d86-d7cf-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=198430 https://pubs.acs.org/doi/10.1021/acs.jpcb.3c00327 0 d93f4726-d7cf-11ef-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=198431 Fakulteta za matematiko in fiziko 0 0 0