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Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in various environments and are considered important pollutants of the Earth's atmosphere. In particular, functionalization of PACs modify the ring…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
Thermally activated delayed fluorescence (TADF) is a promising route towards high-efficiency, metal-free organic light-emitting diodes (OLEDs). However, the characterization of TADF kinetics in solid-state thin films is often complicated by…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Owing to the presence of strong static correlation effects, accurate prediction of the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, symmetrized…
Molecular dynamics simulations were performed for five monatomic metallic liquids and the atomic structural characteristics and dynamical properties were systematically investigated and compared for understanding the underlying structural…
The peculiar electronic and optical properties of covalent organic frameworks (COFs) are largely determined by protonation, a ubiquitous phenomenon in the solution environment in which they are synthesized. The resulting effects are…
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous works on oligoacenes we present a systematic comparative study…
Atomically thin two-dimensional (2D) semiconductors are extensively investigated for opto-electronic applications that require strong light-matter interactions. In view of such applications, it is essential to understand how…
To facilitate the transition of quantum effects from the controlled laboratory environment to practical real-world applications, there is a pressing need for scalable platforms. One promising strategy involves integrating thermal vapors…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
By means of $ab~initio$ computation schemes, we examine the low-energy electronic structure of monolayer TaS$_2$ in its low-temperature commensurate charge-density-wave structure. We estimate and take into account both local and non-local…
The photonic environment can significantly influence emission properties and interactions among atomic systems. In such scenarios, frequently the electric dipole approximation is assumed that is justified as long as the spatial extent of…
Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…