Inversion of the X-ray restrained wavefunction equations

The X-ray restrained wavefunction (XRW) approach could be a useful tool to propose new exchange-correlation (xc) functionals for density functional theory.

Find out more: https://ow.ly/UlLM50Yttla

@polimi @LaStatale @JApplCryst #QuantumCrystallography

Inversion of the X-ray restrained wavefunction equations

The X-ray restrained wavefunction (XRW) approach could be a useful tool to propose new exchange-correlation (xc) functionals for density functional theory.

Find out more: https://ow.ly/s7m550YxtbJ
#QuantumCrystallography

Inversion of the X-ray restrained wavefunction equations

The X-ray restrained wavefunction (XRW) approach could be a useful tool to propose new exchange-correlation (xc) functionals for density functional theory.

Find out more:
https://ow.ly/cOOY50Y4vg7

@polimi @LaStatale @JApplCryst #QuantumCrystallography

November issue @actacrystc.iucr.org The cover article reports the applicability of Hirshfeld atom refinement for establishing the nature of chemical bonding #ChemistryUW #UniWarszawski #UW #Hirshfeld #HAR #TAAM #quinone #quantumcrystallography #IUCr #crystallography journals.iucr.org/c/issues/202...

Very happy I could contribute some not-so-easy heavy structures for testing the implementation of core potentials in Hirshfeld-Atom-Refinement.

#QuantumCrystallography #Actinides
#CompChem