Single-component molecular conductors exhibit a strong connection to the Dirac electron system. The formation of Dirac cones in single-component molecular conductors relies on (1) the crossing of HOMO and LUMO bands and (2) the presence of nodes in t...
Aluminum (Al) ion implantation is one of the most important technologies in SiC device manufacturing processes due to its ability to produce the p-type doping effect, which is essential to building p–n junctions and blocking high voltages. Howe...
Ionization potentials (IPs) and electron affinities (EAs) are important quantities input into most models for calculating the open-circuit voltage (Voc) of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB) meth...
Soot molecules are hazardous compounds threatening human health. Computational chemistry provides efficient tools for studying them. However, accurate quantum chemistry calculation is costly for the simulation of large-size soot molecules and high-th...
Edge magnetism in zigzag nanoribbons of monolayer MoS
The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. The computational assessment of organic corrosion inhibitors’ performance is a cr...
It has recently been demonstrated how the nitrogen dopant concentration in graphene can be controlled spatially on the nano-meter scale using a molecular mask. This technique may be used to create ballistic electron optics-like structures of high/low...
The study aims to present a detailed theoretical investigation of noncovalent intermolecular interactions between different π–π stacking nitrogen substituted phenothiazine derivatives by applying second-order Møller-Plesset perturbation (MP2), densit...
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and o...
As in many countries, the rise of nanosciences in Belgium has been triggered in the eighties in the one hand, by the development of scanning tunneling and atomic force microscopes offering an unprecedented possibility to visualize and manipulate the...
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to obtain globa...
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-pac...
The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO
Graphyne has attractive electronic properties that make it a possible replacement of silicon in FET technology. In FET technology, the goal is to achieve low power dissipation and lower subthreshold swing. In this study, we focused on achieving these...
The increasing emission of harmful gases into the atmosphere represents a major environmental challenge, driving the need for efficient air purification materials. Poly(methyl methacrylate) (PMMA) has emerged as a promising candidate due to its favor...
High-throughput computational screening (HTCS) is an effective tool to accelerate the discovery of active materials for Li-ion batteries. For the evaluation of organic cathode materials, the effectiveness of HTCS depends on the accuracy of the employ...
The absence of a band gap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atoms with B and N atoms in graphene structures led to the formation of hexagonal boron nitride (h-BN) and...
Microtubules contain ordered aromatic amino acid networks whose optical excitations have been proposed to support non-trivial energy-transfer dynamics. Here, we examined whether bound tryptamine ligands can perturb the excitonic structure of the tubu...
Bis-fused donors composed of (thio)pyran-4-ylidene-1,3-dithiole and tetraselenafulvalene (1a, 2a) and their bis(methylthio) derivatives (1b, 2b) were synthesized. Cyclic voltamograms of all the donors consisted of four pairs of one-electron redox wav...
Nanodevices based on monolayer black phosphorus or phosphorene are promising for future electron devices in high density integrated circuits. We investigate bandstructure and size-scaling effects in the electronic and transport properties of phosphor...
Efficient prediction of the aggregation-induced callback of organic chromophores for utilization in molecular sensorics is a desirable development goal in modern computational chemistry. Dye aggregates are complicated to study when utilizing conventi...
The experimental IR spectra of (S)-4′-(1-methylheptyloxycarbonyl) biphenyl-4-yl 4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy) ethyl-1-oxy]-2-fluorobenzoate in the crystal phase are analyzed with the help of dispersion-corrected density functional theo...
In this study, Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) calculations were used to study two different interfaces of Cu/VSe2 as well as four nanodiodes of VSe2 bulk including/excluding the Cu layer. We calculated the...
Explosive detonation is a high-speed and high-energy chemical-physical transformation process that rapidly generates high-temperature and high-pressure gases as well as shock waves. These energies are released intensely in a short time, exhibiting ex...
We investigate hole transfer in open carbynes, i.e., carbon atomic nanowires, using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT). The nanowire is made of N carbon atoms. We use the functional B3LYP and the basis sets 3-21G, 6-31G*, c...
Bio-based corrosion inhibitor formulations are incredibly promising for mitigating corrosion, offering an environmentally sustainable approach while providing effective protection against material degradation. This study explores the corrosion inhibi...
The growing interest in eco-friendly alternatives has sparked research into essential oils as corrosion inhibitors, offering an innovative approach. Investigating their unique properties, researchers aim to advance corrosion engineering for a sustain...
In this work, two compounds of isonicotinohydrazide organic class, namely (E)-N′-(1-(4-(dimethylamino)phenyl)ethylidene) isonicotinohydrazide (MAPEI) and (Z)-N′-(2-oxo-2, 3-dihydro-1H-inden-1-ylidene) isonicotinohydrazide (OHEI) were synt...
We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered hig...
The interest for properties of clusters deposited on surfaces has grown in recent years. In this framework, the Density Functional based Tight Binding (DFTB) method appears as a promising tool due to its ability to treat extended systems at the quant...
Raman and synchrotron THz absorption spectral measurements on MgB2 provide experimental evidence for electron orbital superlattices. In earlier work, we have detected THz spectra that show superlattice absorption peaks with low wavenumbers, for which...
Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we...
Lithium-graphite intercalation compounds (Li-GICs) are the most popular anode material for modern lithium-ion batteries and have been subject to numerous studies—both experimental and theoretical. However, the system is still far from being consisten...
In an isostructural series of anion radical salts β′-(Me4-xEtxZ)[Pd(dmit)2]2 (Z = P, As, Sb; x = 0, 1, 2), [Pd(dmit)2]2− units form a two-dimensional Mott insulator layer with a quasi-isosceles triangular lattice. The anisotropy of the triangular lat...
LaAgSb
Malaria is one of the infectious illnesses causing a public health burden worldwide. Plasmodium vivax (P. vivax) is the most prevalent malaria parasite in Asia and Asia Pacific. P. vivax is resistant to sulfadoxine–pyrimethamine (SP) and mefloq...
The study comprehensively investigates the design and performance of self-cleaning surfaces fabricated by coating aluminum foil with an acrylic paint matrix enriched with different content of titanium dioxide (TiO2) nanoparticles. The main goal was t...