相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Atomic charge densities generated using an iterative stockholder procedure
Timothy C. Lillestolen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
Sofie Van Damme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
Patrick Bultinck et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Uniqueness and basis set dependence of iterative Hirshfeld charges
Patrick Bultinck et al.
CHEMICAL PHYSICS LETTERS (2007)
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis
HG Lu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
What is an atom in a molecule?
RG Parr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Charge distribution in the water molecule - A comparison of methods
F Martin et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Class IV charge model for the self-consistent charge density-functional tight-binding method
JA Kalinowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
CF Guerra et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP
JD Thompson et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Charge Model 3: A class IV charge model based on hybrid density functional theory with variable exchange
P Winget et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Atomic charges from modified Voronoi polyhedra
B Rousseau et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Information theory, atoms in molecules, and molecular similarity
RF Nalewajski et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
Systematic study of the parameters determining stockholder charges
B Rousseau et al.
CHEMICAL PHYSICS LETTERS (2000)
A complete basis set model chemistry. VII. Use of the minimum population localization method
JA Montgomery et al.
JOURNAL OF CHEMICAL PHYSICS (2000)