ELECTRONIC-STRUCTURE CALCULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; CONTINUUM DIELECTRIC THEORY; TRANSITION-METAL CATIONS; JAHN-TELLER INVERSION; AMINO-ACID COMPLEXES; ION-WATER CLUSTERS; FREE-ENERGY; AB-INITIO; GAS-PHASE
JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.38, pp.9104 - 9112
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