Revisiting the energy treatment of the density of molecular crystals: an interrelation between intermolecular interaction energies and changes of molecular volume

2021 ◽  
Vol 70 (8) ◽  
pp. 1429-1437
Author(s):  
A. A. Anisimov ◽  
I. V. Ananyev
Keyword(s):  
Intermolecular Interaction ◽  
Molecular Crystals ◽  
Molecular Volume ◽  
Interaction Energies

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.

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

2015 ◽  
Vol 119 (30) ◽  
pp. 9477-9495 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Sponer ◽  
Mike Devereux ◽  
Konstantinos Gkionis ◽  
Benoit de Courcy ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Intermolecular Interaction ◽  
Interaction Energies

scholarly journals A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

2021 ◽  
Author(s):  
Srimukh Prasad Veccham ◽  
Joonho Lee ◽  
Yuezhi Mao ◽  
Paul R. Horn ◽  
Martin Head-Gordon
Keyword(s):  
Charge Transfer ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Complete Decomposition ◽  
Charge Transfer Interaction

A non-perturbative scheme for complete decomposition of energy and charge associated with charge transfer interaction into pairwise additive components.

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