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- W2113707547 abstract "We report the calculation of core-ionized states of small organic compounds and macromolecular systems in the framework of a new method based on the local self-consistent field (LSCF). This new theoretical scheme avoids the variational collapse of the empty core orbital (CO) of the core-excited states and ensures the orthogonality between the ground state and the excited states. Compared to experimental data and other theoretical methods, accurate carbon 1s ionization energies using the Boys-Foster (BF) localization criterion for the determination of the CO and the PBE0/6-311G**//B3LYP/ 6-311G** level of theory was obtained to calculate both the ground and excited states. The macromolecular systems, a sequence of 15 alanine amino acids in both -helix and - sheet conformations, are computed using hybrid quantum mechanics/molecular mechanics (QM/MM) method within the LSCF/MM framework. The results show a weak impact of the MM surrounding in the alanine polypeptides cases compared with that of previous studies based on electrically charged residue, such as glutamate in the crambin protein." @default.
- W2113707547 created "2016-06-24" @default.
- W2113707547 creator A5003464837 @default.
- W2113707547 creator A5039205389 @default.
- W2113707547 date "2007-01-01" @default.
- W2113707547 modified "2023-09-25" @default.
- W2113707547 title "Core-ionized and core-excited states of macromolecules" @default.
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- W2113707547 doi "https://doi.org/10.1002/qua.21410" @default.
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