FOHI-D: An iterative Hirshfeld procedure including atomic dipoles

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

(2013) T. Verstraelen et al.   Journal of Chemical Theory and Computation

The conformational sensitivity of iterative stockholder partitioning schemes

(2012) T. Verstraelen et al.   CHEMICAL PHYSICS LETTERS

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence

(2012) Christian Kramer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

HPAM: Hirshfeld partitioned atomic multipoles

(2011) Dennis M. Elking et al.   COMPUTER PHYSICS COMMUNICATIONS

An Extension of the Hirshfeld Method to Open Shell Systems Using Fractional Occupations

(2011) D. Geldof et al.   Journal of Chemical Theory and Computation

Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

(2011) Toon Verstraelen et al.   Journal of Physical Chemistry C

A Hirshfeld-I interpretation of the charge distribution, dipole and quadrupole moments of the halogenated acetylenes FCCH, ClCCH, BrCCH, and ICCH

(2010) James F. Harrison   JOURNAL OF CHEMICAL PHYSICS

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell (Σ3−) nitrogen halides: NF, NCl, and NBr

(2009) James F. Harrison   JOURNAL OF CHEMICAL PHYSICS

Atomic charge densities generated using an iterative stockholder procedure

(2009) Timothy C. Lillestolen et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

(2009) Sofie Van Damme et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

(2009) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Paramagnetic adsorbates on graphene: A charge transfer analysis

(2008) O. Leenaerts et al.   APPLIED PHYSICS LETTERS

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

(2008) Soumen Saha et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A Hirshfeld interpretation

(2008) James F. Harrison   JOURNAL OF CHEMICAL PHYSICS