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Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics…
Large-payload deep space missions are impractical with current rocket propulsion technologies in use. Chemical thrusters yield a high thrust but low efficiency while ion thrusters are efficient but provide too little thrust for large…
Porous heteroatom-doped carbons are desirable for catalytic reactions due to their tunable physicochemical properties, low cost and metal-free nature. Herein, we introduce a facile general bottom-up strategy, so-called "cooking carbon in a…
In recent years, a significant number of oxygen-bearing complex organic molecules (COMs) have been detected in the gas phase of cold dark clouds such as TMC-1. The formation of these COMs cannot be explained by diffusive mechanisms on…
Classical hot cores are rich in molecular emission, and they show a high abundance of complex organic molecules (COMs). The emergence of molecular complexity is poorly constrained in the early evolution of hot cores. Using the Atacama Large…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
CO isotopes are able to probe the different components in protostellar clouds. These components, core, envelope and outflow have distinct physical conditions and sometimes more than one component contributes to the observed line profile. In…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
We study accommodation of an excess charge carrier on long even-N polyynic oligomers C_{N}H_{2} due to displacements of the underlying carbon lattice and polarization of the surrounding solvent in the context of carrier self-localization…
The first vapor phase self-assembled heterocatalytic structure on surface is build from cobalt 5,10,15,20 tetrakis (4-aminophenyl)-21H, 23H-porphine through imide bonds. This heterogeneous catalyst possesses essential thermal and temporal…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We developed a new quick pseudo-3D photoionization code based on Cloudy (G. Ferland) and IDL (RSI) tools. The code is running the 1D photoionization code Cloudy various times, changing at each run the input parameters (e.g. inner radius,…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
Chemical evolution models predict a gradual build-up of $^{13}$C in the universe, based on empirical nuclear reaction rates and assumptions on the properties of stellar populations. However, old metal-poor stars within the Galaxy contain…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
We construct a class of periodic tilings of the plane, which corresponds to toroidal arrangements of trivalent atoms, with pentagonal, hexagonal and heptagonal rings. Each tiling is characterized by a set of four integers and determines a…