264 citations · 715 across the 28 of their papers we have counts for
10 papers · 1 filter
Reactivity of Stone-Wales defect in graphene lattice -- DFT study
Aleksandar Z. Jovanović, Ana S. Dobrota, Natalia V. Skorodumova +1
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of grap…
High-throughput design of all-d-metal Heusler alloys for magnetocaloric applications
Nuno M. Fortunato, Xiaoqing Li, Stephan Schönecker +6
Due to their versatile composition and customizable properties, ABC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent m…
2D MXene Electrochemical Transistors
Jyoti Shakya, Min-A Kang, Jian Li +4
In the past two decades another transistor based on conducting polymers, called the organic electrochemical transistor (ECT) was shown and largely studied. The main difference betw…
Surface Pourbaix plots of M@N4-graphene single-atom electrocatalysts from Density Functional Theory thermodynamic modelling
Ana S. Dobrota, Natalia V. Skorodumova, Slavko V. Mentus +1
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode p…
Electrochromism of Ni-deficient nickel oxide -- Theoretical justification
Igor A. Pašti, Ana S. Dobrota, Dmitri Migas +2
The development of new electrochromic materials and devices, like smart windows, has an enormous impact on the energy efficiency of modern society. One of the crucial materials in…
On the reactivity of low coordinated atoms on foreign solid substrates as models of single atom catalysts
A. S. Dobrota, I. A. Pašti, A. Z. Jovanović +2
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalizat…
Exchange dependent ultrafast magnetization dynamics in FeNi alloys
Somnath Jana, Ronny Knut, Erna K. Delczeg-Czirjak +13
Element specific ultrafast demagnetization was studied in FeNi alloys, covering the concentration range between . For all compositions, we observe a delay…
Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - Modelling with DFT+U method and dispersion correction
A. Jovanović, A. S. Dobrota, L. D. Rafailović +4
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very hig…
Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study
Aleksandar Jovanović, Milena Petković, Igor A. Pašti +2
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for…
Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals
Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3
The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for t…