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This work reports the design and synthesis of acceptor-donor-acceptor (A-D-A) type low band gap hole transport materials (HTM) comprising S,N-heteropentacene central units for solid-state perovskite-based solar cells. The optical and electrochemical proper ...
electronic band structure of MgB2 involves a unique combination of two-and three-dimensional (3D) electrons derived from the boron sigma and pi states, respectively. We have mapped out the sigma and pi bands over the complete Brillouin zone, including the ...
A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose compon ...
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly develo ...
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...
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 ...
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. ...
This paper reports refinement studies on the temporal coupling scheme and time-stepping management of TRACE/S3K, a dynamically coupled code version of the thermal-hydraulics system code TRACE and the 3D core simulator Simulate-3K. The studies were carried ...
Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...
Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...