We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...
We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...
We propose and analyze a novel Multi Index Monte Carlo (MIMC) method for weak approximation of stochastic models that are described in terms of differential equations either driven by random measures or with random coefficients. The MIMC method is both a s ...
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...
Nanoscale science is an emerging field of our time and opens a broad horizon for applications in almost every area of human activity, from medicine to energy storage. As usual, there are numerous challenges in the way of progress, which slow down the devel ...
The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...
A novel technique is proposed for obtaining unwrapped phase estimation from a highly noisy exponential phase field. In this technique, the interference phase is represented as a linear combination of linearly independent and pre-defined basis functions alo ...
