In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...
Methylammonium (MA)-free perovskites such as Cs(x)FA(1-x)PbX(3) (CsFA) show excellent thermal stability, favoring their use in perovskite solar cells (PSCs). However, the power conversion efficiency (PCE) of CsFA lags behind that of MA-containing formulati ...
Three-dimensional atomic force microscopy (3D-AFM) has resolved three-dimensional distributions of solvent molecules at solid-liquid interfaces at the subnanometer scale. This method is now being extended to the imaging of biopolymer assemblies such as chr ...
Permalloy Ni80Fe20 is one of the key magnetic materials in the field of magnonics. Its potential would be further unveiled if it could be deposited in three dimensional (3D) architectures of sizes down to the nanometer. Atomic Layer Deposition, ALD, is the ...
Refineries execute a series of interlinked processes, where the product of one unit serves as the input to another process. Potential failures within these processes affect the quality of the end products, operational efficiency, and revenue of the entire ...
Using molecular beam cooled samples and quantum state-selective detection, we observe v = 0 -> 1 vibrational transitions when HCl (v = 0) collides with an Ag(111) surface and derive both the incidence energy and surface temperature dependence of the transi ...
The electrochemical water splitting reaction can convert renewable electricity into clean hydrogen fuel. The efficiency of water splitting is limited to a large extent by the sluggish oxygen evolution reaction (OER). Numerous transition metal oxides have b ...
The search for and understanding of low-dimensional magnetic materials is essential for both fundamental and technological purposes. Here we propose a combined experimental and theoretical investigation of such a system, namely the monoclinic phase of SeCu ...
Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...
This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...
