q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities

2016 ◽  
Vol 16 (2) ◽  
pp. 662-671 ◽  
Author(s):  
Niek J. J. de Klerk ◽  
Joost A. van den Ende ◽  
Rita Bylsma ◽  
Peter Grančič ◽  
Gilles A. de Wijs ◽  
...  
Keyword(s):  
Molecular Crystals ◽  
New Method ◽  
Interaction Energies ◽  
Electron Densities

scholarly journals q-GRID: a new method to calculate lattice and interaction energies for molecular crystals from electron densities

2016 ◽  
Vol 72 (a1) ◽  
pp. s348-s348
Author(s):  
Joost A. van den Ende ◽  
Niek J. J. de Klerk ◽  
Johannes van de Haar ◽  
Rita Bylsma ◽  
Peter Grančič ◽  
...  
Keyword(s):  
Molecular Crystals ◽  
New Method ◽  
Interaction Energies ◽  
Electron Densities

Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals

2004 ◽  
Vol 111 (2-6) ◽  
pp. 255-263 ◽  
Author(s):  
K. Babu ◽  
V. Ganesh ◽  
Shridhar R. Gadre ◽  
Nour E. Ghermani
Keyword(s):  
Molecular Crystals ◽  
Electrostatic Potentials ◽  
Electron Densities

Polarization energies of molecular crystals

1970 ◽  
Vol 23 (12) ◽  
pp. 2397 ◽  
Author(s):  
M Batley ◽  
LJ Johnston ◽  
LE Lyons
Keyword(s):  
Electrostatic Interaction ◽  
Molecular Crystals ◽  
Organic Crystals ◽  
Interaction Energies ◽  
Free Molecule ◽  
Emission Data ◽  
Large Molecules ◽  
Photoelectric Emission ◽  
Electrostatic Polarization ◽  
Made In

The electrostatic polarization energies have been calculated for 17 molecular crystals, including some of two-components. Comparison with photoelectric emission data confirms that the energies of ionized states in organic crystals can be described in terms of properties of the free molecule and classical electrostatic interaction energies. The calculations were made in more detail and for a greater number of compounds than has been attempted previously; contributions from terms formerly neglected are significant especially for large molecules like pentacene.

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