Quantum chemical ab initio and DFT data on charged tautomers of mass spectrometric species at m/z 111, 153 and 579 of a flavonoid- O -glycoside involving frequency analysis of gas-phas
This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev and Martinez [J. Chem. Theory Comput. 2009, 5, 1004–1015] and Barca et al. [J. C
