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Amino acid micro-solvation can dramatically alter the resonance landscape of uracil, revealing unexpected stability in high-energy core-excited states.
Calculating X-ray absorption spectra for heavy element systems just got a whole lot faster, thanks to a new relativistic method that slashes computational costs without sacrificing accuracy.
Calculating polarizability of large molecules with relativistic effects is now more tractable, thanks to a 73% reduction in virtual spinor space achieved without sacrificing accuracy.
Calculating double electron attachment energies for heavy elements just got a whole lot cheaper, thanks to a new relativistic EOM-CC method that slashes computational costs without sacrificing accuracy.
Achieve highly accurate relativistic quantum chemistry calculations with a new orbital optimization method that consistently incorporates spin-orbit coupling, outperforming traditional approaches.
