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Significant Enhancement of Energy Barriers in Dinuclear Dysprosium Single-Molecule Magnets Through Electron-Withdrawing Effects KU Leuven
The effect of electron-withdrawing ligands on the energy barriers of Single-Molecule Magnets (SMMs) is investigated. By introducing highly electronwithdrawing atoms on targeted ligands, the energy barrier was significantly enhanced. The structural and magnetic properties of five novel SMMs based on a dinuclear {Dy2} phenoxo-bridged motif are explored and compared with a previously studied {Dy2} SMM (1). All complexes share the formula ...
Free energy barriers from biased molecular dynamics simulations University of Antwerp
Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not ...
Energy barriers at interfaces of high-mobility semiconductors with insulating oxides KU Leuven
Extended electron states in insulating oxide layers on Si and high-mobility semiconductors The electron energy band spectrum is of prime importance when attempting to engineer insulating stacks for application in metal-oxide semiconductor structures for practical applications. In particular, transition from traditional silicon to semiconductors with higher mobility (Ge, GaAs, InGaAs, InP, graphene…) poses significant challenges in terms of ...
Potential of wind barriers to assure airtightness of wood-frame low energy constructions KU Leuven Ghent University
This paper investigates the airtightness of a wood-frame passive house during the consecutive construction stages. Aim is to investigate whether an acceptable airtightness can be achieved by the external wind barrier only. The wind barrier consists of a promising new type of asphalt impregnated fibreboards. To quantify the different leakage paths, the study applies the reductive sealing technique. In total 12 pressurisation tests have been ...
Transitioning to energy efficient housing: Drivers and barriers of intermediaries in heat pump technology Interuniversity Microelectronics Centre Ghent University
Since the Paris Agreement of 2015, 195 countries, including Belgium, have committed themselves to keep the earth from becoming warmer than 1,5 degrees C since pre-industrial levels. By building and renovating in a more sustainable way, greenhouse gasses can be contained. Previous studies already demonstrated the influence and decisive role of the individual homeowner in energy retrofitting. Recent research highlights that energy efficient ...
Unusually high energy barriers for internal conversion in a {Ru(bpy)} chromophore KU Leuven
Internal conversion (IC) coupled to vibrational relaxation (VR) in molecular chromophores is a source of major energy losses in natural and artificial solar-to-chemical energy conversion schemes. The development of anti-Kasha chromophores, where dissipative IC channels are blocked, is a promising strategy to boost energy conversion efficiencies. In this contribution, we demonstrate the presence of an unusually high kinetic barrier for IC in ...
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and s University of Antwerp
In this paper, we present the quantum electronic study of iso-octane, based on MP2 and B3LYP methods using the 6-311++G(d,p) basis set. In addition to conformational stability and internal rotation barriers studies, the delocalization energies associated with the internal charge transfer (ICT) within each of the six lowest energy conformers were evaluated using NBO analysis. With the aim to differentiate even more between these conformers, the ...
Energy barriers at interfaces between (100) InxGa1-xAs (0 <= x <= 0.53) and atomic-layer deposited Al2O3 and HfO2 KU Leuven
The electron energy band alignment at interfaces of InxGa1-xAs (0 <= x <= 0.53) with atomic-layer deposited insulators Al2O3 and HfO2 is characterized using internal photoemission and photoconductivity experiments. The energy of the InxGa1-xAs valence band top is found to be only marginally influenced by the semiconductor composition. This result suggests that the known bandgap narrowing from 1.42 to 0.75 eV when the In content increases ...