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 the standard SIE4x4 and SIE11 test sets, as expected. see paper

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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

Paper

Problems with describing atomization energies using self-interaction correction linked to the DFT treatment of lobed orbital densities  see the paper

Mobirise

Paper and Cover

A systematic experimental and theoretical study of binding of adsorbate molecules to open Cu(I) sites in the MOF4U-l compound. The results  indicate that well-defined catalytic sites can be produced in this system.  see the paper