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。On quadratic bond-order decomposition within molecular orbital space
Dariusz Szczepanik et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2013)
On several alternatives for Lowdin orthogonalization
D. Szczepanik et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)
Symmetrical orthogonalization within linear space of molecular orbitals
Dariusz Szczepanik et al.
CHEMICAL PHYSICS LETTERS (2012)
Electron population analysis using a reference minimal set of atomic orbitals
D. Szczepanik et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)
Removing electrons can increase the electron density: A computational study of negative Fukui functions
Junia Melin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Critical thoughts on computing atom condensed Fukui functions
Patrick Bultinck et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules
Nicolas Otero et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density
F De Proft et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Atoms in molecules, an axiomatic approach. I. Maximum transferability
PW Ayers
JOURNAL OF CHEMICAL PHYSICS (2000)
On the condensed Fukui function
P Fuentealba et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
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)
Perspective on Density functional approach to the frontier-electron theory of chemical reactivity - Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050
PW Ayers et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)
分享论文
