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This paper introduces a recent innovation in dealing with non-periodic behavior often referred to as transients in perturbative experiments. These transients can be the result from the unforced response due to the initial condition and other slow trends in ...
Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...
A green, efficient and stable solar cell based only on water and safe and cheap elements of the periodic table is proposed in this work, finally consolidating (also from a sustainability viewpoint) the concept of "artificial photosynthesis" studied for dec ...
Improving the quality factor (Q) of electromechanical resonators is of paramount importance for different applications, ranging from RF filtering to sensing. In this paper, we present a modified fabrication process flow for contour mode resonators to simul ...
Mendeleev in his first publication ordered the chemical elements following an apparent periodicity of properties such as atomic volume and valence. The reactivity of the elements was only studied systematically many years later. To illustrate the systemati ...
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...
Studying the response of streamwater chemistry to changes in discharge can provide valuable insights into how catchments store and release water and solutes. Previ- ous studies have determined concentration–discharge (cQ) relationships from long-term, low- ...
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX2 (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
Transparent conductive oxides (TCOs) are semiconductor-like materials that exhibit high electrical conductivity and high optical transparency combined. They are adopted in various applications ranging from gas sensors, to electrochromic windows, to photovo ...
CLC channels and transporters conduct or transport various kinds of anions, with the exception of fluoride, which acts as an effective inhibitor. Here, we performed sub-nanosecond DFT-based QM/MM simulations of the E. coli anion/proton exchanger ClC-ec1 an ...