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。An efficient method for computing the QTAIM topology of a scalar field: The electron density case
Juan I. Rodriguez
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
The electrostatic potential: an overview
Jane S. Murray et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Revealing Noncovalent Interactions
Erin R. Johnson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
The Kohn-Sham kinetic energy density as indicator of the electron localization:: Atomic shell structure
Alejandra M. Navarrete-Lopez et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Relationship between the critical points found by the electron localization function and atoms in molecules approaches in adducts with hydrogen bonds
Allejandra M. Navarrete-Lopez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
The hydrated electron as a pseudo-atom in cavity-bound water clusters
Alexis Taylor et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Improved grid-based algorithm for Bader charge allocation
Edward Sanville et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
A fast and robust algorithm for Bader decomposition of charge density
Graeme Henkelman et al.
COMPUTATIONAL MATERIALS SCIENCE (2006)
The first example of a cage critical point in a single ring:: A novel twisted α-helical ring topology
N Castillo et al.
CHEMICAL PHYSICS LETTERS (2005)
Accuracy of topological analysis of gridded electron densities
P Rabiller et al.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2004)
Topography of molecular scalar fields. I. Algorithm and Poincare-Hopf relation
P Balanarayan et al.
JOURNAL OF CHEMICAL PHYSICS (2003)