In this work, we make use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion Interaction ...

Oct 20, 2016 · In this work, we make use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion Interaction ...

Oct 22, 2024 · In this work, we make use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion ...

This work makes use of local orbital analysis to extract dispersion interactions and represent them in a scalar quantity, the Dispersion Interaction Density ...

Visualizing dispersion interactions through the use of local orbital spaces ; Journal: Journal of Computational Chemistry, 2016, № 1, p. 15-23 ; Publisher: Wiley.

Feb 15, 2022 · We show what insights into the nature and evolution of the dispersion interaction during bond breaking and twisting such an approach is able to offer.

Apr 12, 2019 · In this thesis an extension to local correlation methods that allows to visualize dispersion interactions is presented. The so-called ...

​ ​Wuttke A, Mata RA. ​Visualizing Dispersion Interactions through the Use of Local Orbital Spaces​. ​​Journal of Computational Chemistry. ​2017;​38​(1):​​15​- ...

Feb 15, 2022 · We explain the physics behind the initial increase, followed by a decrease in the interaction of linear molecules upon bond stretching.

"Visualizing dispersion interactions through the use of local orbital spaces". Journal of Computational Chemistry. 38 (1): 15–23. doi:10.1002/jcc.24508 ...