Chemical applications of X-ray charge-density analysis
TS Koritsanszky, P Coppens - Chemical reviews, 2001 - ACS Publications
As X-ray scattering by electrons is much stronger than that of the nuclei, intensities of
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …
scattered X-rays are almost exclusively determined by the distribution of the electrons. Thus …
[图书][B] The quantum theory of atoms in molecules: from solid state to DNA and drug design
A Becke - 2007 - books.google.com
This book distills the knowledge gained from research into atoms in molecules over the last
10 years into a unique, handy reference. Throughout, the authors address a wide audience …
10 years into a unique, handy reference. Throughout, the authors address a wide audience …
Chemical bonding in crystals: new directions
C Gatti - Zeitschrift für Kristallographie-Crystalline Materials, 2005 - degruyter.com
Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …
A guided tour through modern charge density analysis
A concise summary is provided on the basic aspects of charge density (CD) analysis and an
overview of the charge density research and developments over the last 10 years. A glimpse …
overview of the charge density research and developments over the last 10 years. A glimpse …
Advances in protein and small-molecule charge-density refinement methods using MoPro
With an increasing number of biological macromolecule structures solved at ultra-high
resolution and with the advances of supramolecular chemistry, it becomes necessary to …
resolution and with the advances of supramolecular chemistry, it becomes necessary to …
Revealing non‐covalent interactions in molecular crystals through their experimental electron densities
G Saleh, C Gatti, L Lo Presti… - … –A European Journal, 2012 - Wiley Online Library
Non‐covalent interactions (NCI) define the rules underlying crystallisation, self‐assembly
and drug–receptor docking processes. A novel NCI descriptor, based on the reduced …
and drug–receptor docking processes. A novel NCI descriptor, based on the reduced …
[图书][B] The chemistry of anilines, Part 1
Z Rappoport - 2007 - books.google.com
Aniline is the parent molecule of a vast family of aromatic amines. Since its discovery in
1826 it has become one of the hundred most important building blocks in chemistry. Aniline …
1826 it has become one of the hundred most important building blocks in chemistry. Aniline …
The interplay between experiment and theory in charge-density analysis
P Coppens, A Volkov - Acta Crystallographica Section A …, 2004 - scripts.iucr.org
The comparison of theory and experiment remains a cornerstone of scientific inquiry.
Various levels of such comparison applicable to charge-density analysis are discussed …
Various levels of such comparison applicable to charge-density analysis are discussed …
Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule
This work concerns a comparison of experimental and theoretical results of the electron
charge density distribution and the electrostatic potential around the m-nitrophenol molecule …
charge density distribution and the electrostatic potential around the m-nitrophenol molecule …
The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5) Mn (CO …
LJ Farrugia, C Evans, D Lentz… - Journal of the American …, 2009 - ACS Publications
Experimental charge densities for (C5H5) Mn (CO) 3 (2),(η6-C6H6) Cr (CO) 3 (3), and (E)-
{(η5-C5H4) CF CF (η5-C5H4)}(η5-C5H5) 2Fe2 (4) have been obtained by multipole …
{(η5-C5H4) CF CF (η5-C5H4)}(η5-C5H5) 2Fe2 (4) have been obtained by multipole …