Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. I. Electrostatic and Polarization Energies in Molecular Crystals

2002 ◽  
Vol 106 (16) ◽  
pp. 4145-4154 ◽  
Author(s):  
A. Gavezzotti
Keyword(s):  
Numerical Integration ◽  
Intermolecular Interaction ◽  
Molecular Crystals ◽  
Interaction Energies ◽  
Electron Densities ◽  
Direct Numerical Integration

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

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

2015 ◽  
Vol 51 (18) ◽  
pp. 3735-3738 ◽  
Author(s):  
Michael J. Turner ◽  
Sajesh P. Thomas ◽  
Ming W. Shi ◽  
Dylan Jayatilaka ◽  
Mark A. Spackman
Keyword(s):  
Mechanical Properties ◽  
Intermolecular Interaction ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Interaction Energies

Energy frameworks provide an approach to understanding crystal packing by combining quantitative intermolecular interaction energies with qualitative and appealing graphics.

scholarly journals Intermolecular interaction energies in transition metal coordination compounds

CrystEngComm ◽  
2015 ◽  
Vol 17 (48) ◽  
pp. 9300-9310 ◽  
Author(s):  
Andrew G. P. Maloney ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Coordination Compounds ◽  
Metal Coordination ◽  
Interaction Energies

The PIXEL method has been parameterised and validated for transition metals, extending its applicability from ~40% to ~85% of all published crystal structures.

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