Exploring the Limits of DFT for Interaction Energies of Molecular Precursors to Organic Electronics
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We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...
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 ...
Calculations of exact-exchange (EXX) and random phase approximation (RPA)-correlation energies within the formally exact adiabatic connection fluctuation-dissipation theorem formalism have recently been carried out for a number of isolated and condensed sy ...
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 ...
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 ...
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 ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
The first experiment showing the effects of specific interaction forces using lateral force microscopy (LFM) was demonstrated for lectin-carbohydrate interactions some years ago. Such measurements are possible under the assumption that specific forces stro ...
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 ...
Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...