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The rapid rise of organic-inorganic lead halide perovskites has amazed the photovoltaic community. As the efficiency race continues for this revolutionary class of light-harvesting materials, many questions on the structural, electronic and optical propert ...
We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...
The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...
The vehicle sharing systems (VSSs) are becoming more and more popular due to both economic and environmental effects. However, these systems mainly focus on two specific types of vehicles: bicycles and cars. Recently, some other types of vehicles (e.g. lig ...
Supercritical water is used in a variety of chemical and industrial applications. As a consequence, a detailed knowledge of the structure-properties correlations is of uttermost importance. Although supercritical water was considered as a homogeneous fluid ...
The work presented in this thesis focused on the synthesis and characterization of new metalloligands based on iron(II) clathrochelate complexes. Clathrochelates can be functionalized peripherally with donor groups capable of coordinating metal ions. The s ...
The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product state to the plaquet ...
The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...
Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...
