The importance of ion-solvent interactions in predicting specific ion effects in contexts
ranging from viral activity through to electrolyte viscosity cannot be underestimated …

Genetic algorithms (GAs) are stochastic global search methods inspired by biological
evolution. They have been used extensively in chemistry and materials science coupled with …

The fixation of amoxicillin (AMX) by soils is a strategy to minimize the contamination of plants
and groundwater by this antibiotic. Ferrihydrite (Fh) is a mineral largely found in the soil, and …

Density functional tight binding (DFTB) is an attractive method for accelerated quantum
simulations of condensed matter due to its enhanced computational efficiency over standard …

We present an efficient method based on an extension of metadynamics for exploring
complex free energy landscapes (FELs). The method employs two-step metadynamics …

This work presents improvements of the description of liquid water within the self-consistent-
charge density-functional based tight-binding scheme combining the use of Weighted …

In this work, we explore the possibility of using computationally inexpensive electronic
structure methods, such as semiempirical and DFTB calculations, for the search of the global …

The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams
can transiently produce such energy densities in samples that reach collective electronic …

Many of the safety and performance‐related properties of energetic materials (EM) are
related to complex condensed phase chemistry at extreme P, T conditions eluding direct …

Adsorbate interactions with substrates (eg surfaces and nanoparticles) are fundamental for
several technologies, such as functional materials, supramolecular chemistry, and solvent …