Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

2009 ◽  
Vol 11 (18) ◽  
pp. 3424 ◽  
Author(s):  
Patrick Bultinck ◽  
David L. Cooper ◽  
Dimitri Van Neck
Keyword(s):  
Atoms In Molecules ◽  
Stockholder Atoms

Entropy/information indices of the ?stockholder? atoms-in-molecules

2004 ◽  
Vol 101 (4) ◽  
pp. 349-362 ◽  
Author(s):  
Roman F. Nalewajski ◽  
El?bieta Broniatowska
Keyword(s):  
Atoms In Molecules ◽  
Entropy Information ◽  
Information Indices ◽  
Stockholder Atoms

scholarly journals Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

2016 ◽  
Vol 12 (8) ◽  
pp. 3894-3912 ◽  
Author(s):  
Toon Verstraelen ◽  
Steven Vandenbrande ◽  
Farnaz Heidar-Zadeh ◽  
Louis Vanduyfhuys ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Force Field ◽  
Atoms In Molecules ◽  
Minimal Basis ◽  
Field Development ◽  
Force Field Development ◽  
Stockholder Atoms

Experimental electron density distribution in actinide compounds - an experimental atoms in molecules (AIM) approach

2019 ◽  
Author(s):  
A. Alan Pinkerton ◽  
Vladimir V. Zhurov ◽  
Christopher G. Gianopoulos
Keyword(s):  
Density Distribution ◽  
Electron Density ◽  
Electron Density Distribution ◽  
Atoms In Molecules ◽  
Experimental Electron Density

Quantum Theory of Atoms in Molecules Analysis on the Conformational Preferences of Vinyl Alcohol and Related Ethers

2005 ◽  
Vol 109 (31) ◽  
pp. 6985-6989 ◽  
Author(s):  
Antonio Vila ◽  
Ricardo A. Mosquera
Keyword(s):  
Quantum Theory ◽  
Vinyl Alcohol ◽  
Atoms In Molecules ◽  
Conformational Preferences

Molecular polarizability and polarizability derivatives in cyclohexane analyzed with the theory of atoms in molecules

1994 ◽  
Vol 98 (3) ◽  
pp. 771-776 ◽  
Author(s):  
Kathlene M. Gough ◽  
Hemant K. Srivastava ◽  
Katarina Belohorcova
Keyword(s):  
Atoms In Molecules ◽  
Molecular Polarizability

Electrostatic interaction energies of independent aspherical atoms in molecules

1991 ◽  
Vol 180 (6) ◽  
pp. 509-516 ◽  
Author(s):  
S.G. Wang ◽  
W.H.E. Schwarz ◽  
H.L. Lin
Keyword(s):  
Electrostatic Interaction ◽  
Atoms In Molecules ◽  
Interaction Energies

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

Properties of atoms in molecules: Transition probabilities

2000 ◽  
Vol 112 (23) ◽  
pp. 10095-10105 ◽  
Author(s):  
R. F. W. Bader ◽  
D. Bayles ◽  
G. L. Heard
Keyword(s):  
Transition Probabilities ◽  
Atoms In Molecules

Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules

2022 ◽  
Author(s):  
Jin Qian ◽  
Ethan Crumlin ◽  
David Prendergast
Keyword(s):  
Excited States ◽  
Atoms In Molecules ◽  
Basis Sets ◽  
Photoemission Spectroscopy ◽  
Atomic Core ◽  
X Ray ◽  
Characterization Technique

X-ray photoemission spectroscopy is a commonly applied characterization technique that probes the local chemistry of atoms in molecules and materials via the photoexcitation of electrons from atomic core orbitals. These...

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