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We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
We present the frequency-dependant (dynamic) dielectric response of a group of topical polycrystalline zeolitic imidazolate-based metal-organic framework (MOF) materials in the extended infrared spectral region. Using synchrotron-based FTIR…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
Optically resonant all-dielectric nanostructures attractively exhibit reduced losses compared to their plasmonic counterparts; however, achieving strong field enhancements at the nanoscale, especially within solid-state media, has remained…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
We have demonstrated that it is possible to evaporate diradicals in a controlled environment obtaining thin films in which the diradical character is preserved. However, evaporation represents a challenge. The presence of two radical sites…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
Dirac materials, starting with graphene, have drawn tremendous research interest in the past decade. Instead of focusing on the $p_z$ orbital as in graphene, we move a step further and study orbital-active Dirac materials, where the orbital…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
Triangulenes are prototypical examples of open-shell nanographenes. Their magnetic properties, arising from the presence of unpaired $\pi$ electrons, can be extensively tuned by modifying their size and shape or by introducing heteroatoms.…
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…
Discotic ionic liquid crystals (DILCs) consist of self-assembled superdiscs of cations and anions that spontaneously stack in linear columns with high one-dimensional ionic and electronic charge mobility, making them prominent model systems…
Metalenses have emerged as a powerful platform for compact wavefront engineering; however, their performance stability under refractive index fluctuations induced by environmental perturbations, such as temperature shifts, remains a…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Materials showing electromagnetic properties that are not attainable in naturally occurring media, the so called metamaterials, have been lately, and still are, among the most active fields in optical and materials physics and engineering.…
Tuning two dimensional nanomaterial's structural and electronic properties has facilitated the new research paradigm in electronic device applications. In this work, the first principles density functional theory based methods are used to…
High-spin molecules allow for bottom-up qubit design and are promising platforms for magnetic sensing and quantum information science. Optical addressability of molecular electron spins has also been proposed in first-row transition metal…