Journal ArticleDOI
Topological analysis of experimental electron densities
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In this paper, practical computing algorithms for analyzing the topology of experimental electron density distributions represented as either three-dimensional grid densities or multipolar pseudoatom superpositions are described.Abstract:
Practical computing algorithms are described for analysing the topology of experimental electron density distributions represented as either three-dimensional grid densities or multipolar pseudoatom superpositions. The algorithms are implemented in the program NEWPROP, results from which are illustrated with applications to two N-acetyl, C-methylamide blocked amino acid crystal structures.read more
Citations
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Journal ArticleDOI
Chemical applications of X-ray charge-density analysis.
TL;DR: 4. Topological Analyses of Experimental Densities and Applications to Molecular Crystals 1599 1.
Journal ArticleDOI
EDMA: a computer program for topological analysis of discrete electron densities
TL;DR: EDMA as mentioned in this paper is a computer program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules, which locates critical points of the electron density and calculates their principal curvatures.
Journal ArticleDOI
Topological analysis of the electron density in hydrogen bonds.
TL;DR: A new classification of hydrogen bonds using the positive curvature of the electron density at the critical point [lambda(3)(r(CP))] is proposed.
Journal ArticleDOI
Advances in protein and small-molecule charge-density refinement methods using MoPro
TL;DR: MoPro as discussed by the authors uses the Hansen and Coppens [Acta Cryst (1978), A34, 909, 921] multipolar pseudo-atom model for electron density refinement.
Journal ArticleDOI
WinXPRO: a program for calculating crystal and molecular properties using multipole parameters of the electron density
TL;DR: The computer program WinXPRO as discussed by the authors enables the calculation of crystal and molecular properties using the multipole parameters of the electron density and its topological and electric field characteristics, the local kinetic and potential energies, the electron localization function, and the effective crystal potential.
References
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Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
TL;DR: In this article, the topological properties of ρ(r) at the intermolecular critical points of 83 experimentally observed hydrogen bonds [X-H⋯O (X=C,N,O)], using accurate X-ray diffraction experiments, were analyzed.
Journal ArticleDOI
Atomic Screening Constants from SCF Functions
E. Clementi,D. L. Raimondi +1 more
TL;DR: In this article, the selfconsistent field function for atoms with 2 to 36 electrons is computed with a minimal basis set of Slater-type orbitals, and the orbital exponent of the atomic orbitals are optimized as to ensure the energy minimum.
Journal ArticleDOI
Testing aspherical atom refinements on small-molecule data sets
N. K. Hansen,Philip Coppens +1 more
TL;DR: In this paper, a generalized aspherical-atom formalism is used to refine X-ray data on silicon, tetracyanoethylene, p-nitropyridine N-oxide and ammonium thiocyanate.