Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
Citations
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CO2 electroreduction performance of a single transition metal atom supported on porphyrin-like graphene: a computational study
TL;DR: It is identified that single Co, Rh, and Ir atoms exhibit superior catalytic activity towards CO2 reduction, and may open a new avenue for the development of catalytic materials with high efficiency for CO2 electroreduction.
Journal ArticleDOI
Blockage of Water Flow in Carbon Nanotubes by Ions Due to Interactions between Cations and Aromatic Rings.
TL;DR: Combining classical molecular dynamics simulations and density functional theory calculations, it is found that cations block water flow through narrow (6,6)-type carbon nanotubes (CNTs) because of interactions between cations and aromatic rings in CNTs.
Journal ArticleDOI
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
TL;DR: This work shows that the exchange-hole dipole moment (XDM) dispersion correction coupled with functionals that minimize delocalization error accurately model halogen-bonded interactions, with average errors similar to other noncovalent dimers with less charge-transfer effects.
Journal ArticleDOI
Quantum Crystallography: Current Developments and Future Perspectives
Alessandro Genoni,Lukáš Bučinský,Nicolas Claiser,Julia Contreras-García,Birger Dittrich,Paulina M. Dominiak,Enrique Espinosa,Carlo Gatti,Paolo Giannozzi,Jean-Michel Gillet,Dylan Jayatilaka,Piero Macchi,Anders Ø. Madsen,Lou Massa,Chérif F. Matta,Kenneth M. Merz,Philip N. H. Nakashima,Holger Ott,Ulf Ryde,Karlheinz Schwarz,Marek Sierka,Simon Grabowsky +21 more
TL;DR: An overview over current research that is related to a broader notion of QCr is given, and options how QCr can evolve to become a complete and independent domain of natural sciences are discussed.
Journal ArticleDOI
Topological Analysis of the Fukui Function
TL;DR: The topological analysis allows us to define basins corresponding to different regions of the space, and the numerical integration of the density over those volumes gives a number amenable of a chemical interpretation in line with the Fukui function applications.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
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Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.