Mobirise

Paper

FLOSIC reproduces orbital energies and atomization energies of the variational SIC-LE method without invoking the localization equation constraints. see paper

Mobirise

Paper

FLOSIC has been used to calculate to magnetic exchange couplings (accepted in JCP). see paper

Mobirise

Paper

FLOSIC reduces the errors in te standard SIE4x4 and SIE11 test sets, as expected (submitted).

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Mobirise

Paper and Cover

The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation (published in Catalysis Science &
Technology) see the paper - see the press release from Pitt

Mobirise

More

Coming soon.

Mobirise

More

Coming soon.