Many industrial processes are based on electrochemical reactions using engineered electrocatalysts. However, the current lack of theoretical knowledge obscures efforts to maximize catalysts' efficiency, and the optimization process is mostly empirical. To ...
The atomic level understanding and control of the electron transport has important advantages for many applications, such as molecular electronics, solar cells and sensors. The target of my Ph.D. work is to investigate electronic and chemical properties of ...
This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...
In recent years, new methods have been developed to synthesize complex porous and micro-structured geometry in a variety of ways. In this work, we take these approaches one step further and present these methods as an efficacious design paradigm. Specifica ...
Understanding the excited-state charge carrier relaxation in metal-organic frameworks (MOFs) and revealing ways to alternate its rate are of primary importance for the development of novel hybrid photoactive materials with sufficiently long carrier lifetim ...
A facile approach to a corncob biorefinery, focusing on both carbohydrate valorization and lignin stabilization, was proposed to coproduce platform chemicals (glucose, xylose, arabinose, and furfural) and lignin. Different metal chloride prehydrolyses of c ...
The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...
Edge dislocations are frequently found in epitaxial BiFeO3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to da ...
