Low-cost and facile synthesis routes of hole-transporting materials (HTMs) are promising approaches to minimize the total cost of perovskite solar cells (PSCs) on both laboratory and commercial scales. Herein, we report 2-(3-nitrophenyl)-4,5-diphenyl-1H-im ...
First-principles molecular dynamics (FPMD) and its quantum mechanical-molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time dynamics of a broad variety of systems in their ground as well as electronically excited states. The co ...
Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...
Metal-organic frameworks (MOFs) are promising materials for the photocatalytic H-2 evolution reaction (HER) from water. To find the optimal MOF for a photocatalytic HER, one has to consider many different factors. For example, studies have emphasized the i ...
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...
The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...
The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...
To meet the future global energy demand - an estimated additional 10 terawatts (TWs) per year in 2050 - a diversification of energy sources and fuels is needed. Solar energy represents a prominent alternative energy source. An important material for these ...
Ribonuclease H (RNase H) belongs to the nucleotidyl-transferase (NT) superfamily and hydrolyzes the phosphodiester linkages that form the backbone of the RNA strand in RNA x DNA hybrids. This enzyme is implicated in replication initiation and DNA topology ...
