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most citedMinimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

263 citations · 639 across the 15 of their papers we have counts for

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15 papers

physics.chem-ph2016★ 263 cited

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh +4

Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) met…

physics.chem-ph2011★ 7 cited

Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck +3

For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert sp…

physics.chem-ph2011★ 10 cited

Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic…

physics.chem-ph2011★ 26 cited

Partitioning of the molecular density matrix over atoms and bonds

Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2

A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, wher…

nucl-th2003★ 150 cited

On the nuclear symmetry energy and the neutron skin in neutron-rich nuclei

A. E. L. Dieperink, Y. Dewulf, D. Van Neck +2

The symmetry energy for nuclear matter and its relation to the neutron skin in finite nuclei is discussed. The symmetry energy as a function of density obtained in a self-consisten…

nucl-th2003★ 3 cited

Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons

A. Yu. Korchin, D. Van Neck, M. Waroquier

The chiral invariant QHD-III model of Serot and Walecka is applied in the calculation of some meson properties. The electromagnetic interaction is included by extending the symmetr…

nucl-th2001★ 4 cited

Coherent Compton scattering on light nuclei in the delta resonance region

L. Van Daele, A. Yu. Korchin, D. Van Neck +2

Coherent Compton scattering on light nuclei in the delta resonance region is studied in the impulse approximation and is shown to be a sensitive probe of the in-medium properties o…

nucl-th2001★ 6 cited

Improved lower bounds for the ground-state energy of many-body systems

D. Van Neck, Y. Dewulf, M. Waroquier

New lower bounds for the binding energy of a quantum-mechanical system of interacting particles are presented. The new bounds are expressed in terms of two-particle quantities and…

nucl-th2000★ 20 cited

Short-range correlations in nuclear matter using Green's functions within a discrete pole approximation

Y. Dewulf, D. Van Neck, M. Waroquier

We treat short-range correlations in nuclear matter, induced by the repulsive core of the nucleon-nucleon potential, within the framework of a self-consistent Green's function theo…

nucl-th1998★ 8 cited

Production of e+e- pairs in proton-deuteron capture to 3He

A. Yu. Korchin, D. Van Neck, M. Waroquier +2

The process p+d \leftrightarrow 3He + γ* at intermediate energies is described using a covariant and gauge-invariant model, and a realistic pd3He vertex. Both photodisintegration o…

nucl-th1998★ 24 cited

Center-of-mass effects on the quasi-hole spectroscopic factors in the 16O(e,e'p) reaction

D. Van Neck, M. Waroquier, A. E. L. Dieperink +2

The spectroscopic factors for the low-lying quasi-hole states observed in the 16O(e,e'p)15N reaction are reinvestigated with a variational Monte Carlo calculation for the structure…

nucl-th1997★ 64 cited

Electroinduced two-nucleon knockout and correlations in nuclei

J. Ryckebusch, V. Van der Sluys, K. Heyde +4

We present a model to calculate cross sections for electroinduced two-nucleon emission from finite nuclei. Short-range correlations in the wave functions and meson-exchange contrib…

nucl-th1997★ 12 cited

Long-range correlations in finite nuclei: comparison of two self-consistent treatments

Y. Dewulf, D. Van Neck, L. Van Daele +1

Long-range correlations, which are partially responsible for the observed fragmentation and depletion of low-lying single-particle strength, are studied in the Green's function for…

nucl-th1995★ 27 cited

Short-range correlations in (e,ep) and (e,epp) reactions on complex nuclei

Jan Ryckebusch, Marc Vanderhaeghen, Kris Heyde +1

The influence of short-range correlations (SRC) on the triple-coincidence (e,epp) reactions is studied. The non-relativistic model uses a mean-field potential to account for the…

nucl-th1993★ 15 cited

Absorption mechanisms in photon induced two-body knockout

L. Machenil, M. Vanderhaeghen, J. Ryckebusch +1

Calculations have been performed for the O(,pn) and the O(,pp) reaction in the photon-energy range = 60-300 MeV. Besides the contribution from the more co…