Our group is working in the multidisciplinary field of computational science, which intersects physics, chemistry, materials science and engineering. We apply advanced computational simulation methods to address critical challenges in various areas including  2D materials, solar energy, cement chemistry, surface phenomena, nanostructures, magnetism, spintronics, and hydrogen storage from nano to macroscale. We work in collaboration with both experimental and theory colleagues and also conducts joint projects both in Europe and USA.


Design, Functionalization and Applications of Two-Dimensional Materials


Advances in science and industry bring major technological expectations and new problems to be solved. To meet the requirements of nanoscale applications, there is intense research all over the world directed towards the design and production of these low-dimensional materials having novel features. In this regard, especially in the last few years, following the synthesis of single-layer graphene materials and demonstrations of graphene-based device applications, two-dimensional ultra-thin materials have become the focus of both experimental and theoretical studies. Interesting quantum effects provided by the reduction of dimension of the bulk materials to two-dimensional form would bring very important innovations in already existing technologies. Ultra-thin materials, that become much more resistant against mechanical deformations when they synthesized in the form of a single layer, allow charge carriers propagate through the lattice even at relativistic speed; provide easily adjustable thermal and optical properties. Ultra-thin materials having these features are used in various fields such as nanoelectronics, optical sensors, atomic-precision chemical sensors and energy storage systems. Together with emerging fabrication techniques and nanoscale applications the need for more precise theoretical and simulation studies that guide empirical research is expected to increase. In the framework of study the main goal is to design, to functionalize and to predict possible applications of two-dimensional ultra-thin structures that can find applications in industy. Some examples to our ongoing research in this field, by using first-principles simulations can be summarized as:

(i) the investigation of the optical properties of dumbbell structures of group-IV 2D systems

(ii) effects of background electronic charge on the optical spectrum of graphene

(iii) influence of doping on the electronic and transport properties of hex-BP

(iv) optical gap tuning of new classes of 2D materials by modifying system size and strain effects.




Cement Chemistry

Cement is the cause of more than 8% of global CO2 emissions, and yet, while it is one of the most common materials in use, we have remarkably little understanding of its microscopic properties. In this sense, we use ab initio simulations to examine the electronic properties and structure of cement crystals and to understand the reactivity of various cement clinker phases. Using these results, our aim is to tune the cement reactivity for lower energy and greenhouse component.
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Inclusion Complexes of Cyclodextrine Molecules

betacyclodextrine_ciprofloaxinCyclodextrins (CDs) are a class of cyclic oligosaccharides. The most common native CDs having 6, 7, or 8 glucose units are named as α-CD, β-CD and γ-CD, respectively .  There are also chemically modified CDs like hydroxypropyl-beta-cyclodextrin (HPβCD) in which some of the hydroxyl groups are substituted with hydroxypropyl groups. CDs are water-soluble molecules with rigid and well defined structures. As outstanding supramolecules with hydrophobic cavity, CDs are capable of forming non-covalent complexes with various compounds including poorly soluble drugs, antibiotics, and volatile compounds, etc. The inclusion complex formation in the CD systems is favored by substitution of the high-enthalpy water molecules within the CD cavity, with an appropriate guest molecule of low polarity. CDs provide advantages like suppressing of unpleasant odors and tastes, improvement in the solubility of guest molecules, better protection against light or oxygen for guest compounds, delay in the degradation or evaporation of guest molecules that are highly volatile. In particular, here we investigate the properties of inclusion complexes of cyclodextrines with some molecules which can find some applications in food industry, drug delivery.

Solar Fuels

resim_1 (1)In the currently intensifying quest to harness solar energy for the powering of our planet, solar fuels is an attractive alternative strategy which traps solar energy in the form of chemical bonds. Solar-thermal fuels reversibly store solar energy in the bonds of molecules by photoconversion, and can release this stored energy in the form of heat upon activation. Many conventional photoswichable molecules could be considered as solar thermal fuels, although they suffer from low energy density and/or short lifetime in the photoinduced high-energy metastable state, rendering their practical use unfeasible. Here, a new approach to the design of chemistries for solar thermal fuel applications, wherein well-known photoswitchable molecules are either connected by different linker agents to form molecular rings or are decorated on nanoscale template will be presented. This approach allows for a significant increase in both the amount of stored energy per molecule and the stability of the fuels.

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Hydrogen Storage:

Hydrogen is considered to be one of the best alternative and renewable fuels because of its abundance, easy synthesis, and nonpolluting nature when used in fuel cells. However, the main obstacles are the safe storage, slow kinetics, poor reversibility, and very low desorption temperatures for the physisorption materials. We are suggesting novel methods to overcome these problems by functionalizing molecular systems and/or nanoscale templates.

hydrogen1 (1)


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