scholarly journals Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

2016 ◽  
Vol 18 (31) ◽  
pp. 21069-21078 ◽  
Author(s):  
Andrey Laktionov ◽  
Emilie Chemineau-Chalaye ◽  
Tomasz A. Wesolowski
Keyword(s):  
Atomistic Simulations ◽  
Electron Densities ◽  
Charge Densities ◽  
Embedding Theory ◽  
Molecular Electron ◽  
Oppenheimer Approximation

Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to represent the environment, the ensemble averaged density (〈ρB〉(r)) is also admissible in frozen-density embedding theory (FDET) [Wesolowski, Phys. Rev. A, 2008, 77, 11444].

Information distance analysis of molecular electron densities

2002 ◽  
Vol 87 (4) ◽  
pp. 198-213 ◽  
Author(s):  
Roman F. Nalewajski ◽  
El?bieta ?witka ◽  
Artur Michalak
Keyword(s):  
Electron Densities ◽  
Distance Analysis ◽  
Information Distance ◽  
Molecular Electron

scholarly journals Positron annihilation and electron densities in organic liquids

1974 ◽  
Vol 27 (5) ◽  
pp. 1125 ◽  
Author(s):  
BJ Brown
Keyword(s):  
Positron Annihilation ◽  
Electron Density ◽  
Chain Length ◽  
Atomic Number ◽  
Aliphatic Hydrocarbons ◽  
Organic Liquids ◽  
Electron Densities ◽  
Effective Electron ◽  
Molecular Electron ◽  
Aromatic Systems

The effective electron density for positron annihilation in substituted aliphatic and aromatic liquid compounds has been determined. For the aliphatic hydrocarbons the molecular electron density Ne increases linearly with an increase in chain length and is equal to the sum of the partial electron densities of the substituent methyl (Ne(CH3) = 1.18) and methylene (Ne(CH2) = 1.28) groups.The values are approximately 10% lower for aromatic systems. The partial electron densities of substituted halogen atoms increase with atomic number and are: fluorine (9.3), chlorine (10.0), bromine (14.4) and iodine (23.0). For the aliphatic alcohols the partial Ne(OH) value decreases from 1.35 in methanol to 0.86 in octanol.

Towards the use of experimental electron densities to estimate reliable lattice energies

CrystEngComm ◽  
2018 ◽  
Vol 20 (36) ◽  
pp. 5340-5347 ◽  
Author(s):  
Mark A. Spackman
Keyword(s):  
Electron Densities ◽  
Charge Densities ◽  
Lattice Energies

Lattice energies derived from experimental charge densities are critically assessed, with a view to encouraging further research of this nature.

scholarly journals Localizing electron density errors in density functional theory

2019 ◽  
Vol 21 (37) ◽  
pp. 20927-20938 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García
Keyword(s):  
Density Functional Theory ◽  
Electron Density ◽  
Quantum Chemical ◽  
Density Functional ◽  
Electron Densities ◽  
Functional Theory ◽  
Chemical Topology ◽  
Molecular Electron ◽  
Quantum Chemical Topology

The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.

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