scholarly journals The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

2016 ◽  
Vol 144 (20) ◽  
pp. 204102 ◽  
Author(s):  
Troels Hels Rasmussen ◽  
Yang Min Wang ◽  
Thomas Kjærgaard ◽  
Kasper Kristensen
Keyword(s):  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Explicitly Correlated

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.

Prediction of magnesium tetraethynylporphyrin’s solubility by theoretical calculation

2019 ◽  
Vol 23 (10) ◽  
pp. 1144-1148 ◽  
Author(s):  
Keisuke Ogumi ◽  
Yutaka Matsuo
Keyword(s):  
Theoretical Calculation ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Porphyrin Derivatives ◽  
Vis Spectroscopy ◽  
Porphyrin Core ◽  
Counterpoise Method

To investigate the solubility of porphyrin derivatives, their intermolecular interaction energies were calculated by the counterpoise method at the B97D3/6-31G(d) level. It was found that the calculated intermolecular interaction energies corresponded to the solubility measured by UV-vis spectroscopy. This correlation was consistent with differences in substituents and in the metals in the porphyrin core.

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