46 citations · 82 across the 3 of their papers we have counts for
3 papers
Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom
Alisa Krishtal, Norman March, Christian Van Alsenoy
Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from…
Accurate interaction energies at DFT level by means of an efficient dispersion correction
Alisa Krishtal, Kenno Vannomeslaeghe, András Olasz +3
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke a…
Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids
Alisa Krishta, Patrick Senet, Christian Van Alsenoy
The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular…