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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 possibility for helium-induced electronic transitions in a photo-excited atom is investigated using Ba+ excited to the 6p 2P state as a prototypical example. A diabatization scheme has been designed to obtain the necessary potential energy surfaces and ...
Conversion of carbon dioxide into hydrocarbons using solar energy is an attractive strategy for storing such a renewable source of energy into the form of chemical energy (a fuel). This can be achieved in a system coupling a photovoltaic (PV) cell to an el ...
Here we present the new project “Indoor Chemical Human Emissions and Reactivity” (ICHEAR), which is focused on examining the role of human emissions on indoor air chemistry. The specific goal of this project is to investigate the impact of exhaled and derm ...
The primary aim of this thesis is to propose a method to develop the process synthesis and optimization of the production of syngas and ammonia, as well as other byproducts such as marketable CO2, in synthetic nitrogen fertilizers (SNF) complexes. The base ...
Among the fundamental chemical transformations in organic synthesis, rearrangement has been recognized as powerful and reliable reactions for the construction of carbon-carbon or carbon-heteroatom bonds. Benefiting from the advance of the novel catalytic s ...
A widespread misconception in the lithium ion battery literature is the equality of the energy difference of HOMO and LUMO of the solvent with the electrochemical stability window. HOMO and LUMO are concepts derived from approximated electronic structure t ...
We report on coupled heat and particle transport measurements through a quantum point contact (QPC) connecting two reservoirs of resonantly interacting, finite temperature Fermi gases. After heating one of them, we observe a particle current flowing from c ...
Atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive owing to the development of accurate and efficient techniques that describe the quantum mechanical behaviour of electrons. Nevertheless, the ...
Ice-covered waterbodies are far from being quiescent systems. In this paper, we investigate ice-covered freshwater basins heated by solar radiation that penetrates across waters with temperatures below or near the temperature of maximum density. In this sc ...