Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory

Alias-Rodriguez Marc, Bonfrate Simone, Park Woojin, Ferre Nicolas, Choi Cheol Ho, Huix-Rotllant Miquel
JOURNAL OF PHYSICAL CHEMISTRY A, 127 10382--10392 (2023)