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Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...
Non-covalent interactions play a prominent role in chemistry and biology. While a myriad of theoretical methods have been devised to quantify and analyze intermolecular interactions, the theoretical toolbox for the intramolecular analogues is much scarcer. ...
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...
The band alignment at the interface between GaAs and amorphous Al2O3 is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good ...
Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...
New experiments at JET with the ITER-like wall show for the first time that ITER-relevant low field side resonance first harmonic ion cyclotron resonance heating (ICRH) can be used to control sawteeth that have been initially lengthened by fast particles. ...
Grasping plays a central role in our daily life. To interact with objects surrounding them, people use a large diversity of hand configurations in combination with forces ranging from the small ones involved in manipulating a pen for writing, to larger for ...
