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Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...
Spiro-type molecules have been extensively explored as hole-transporting materials (HTMs) in perovskite solar cells (PSCs). However, a closer look at the rule of design of such molecules is missing, and a combined experimental and theoretical study is need ...
Molecule-surface collisions are known to initiate dynamics that lead to products inaccessible by thermal chemistry. These collision dynamics, however, have mostly been examined on bulk surfaces, leaving vast opportunities unexplored for molecular collision ...
The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where th ...
We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science.
Despite this success, hybrid functionals have the drawback of containing undetermined parameters.
To overc ...
The study of impurity transport in fusion plasmas has gained interest over the years due to its implication with tokamak performances. In TCV (Tokamak à Configuration Variable), as in many other facilities, impurity ions can be studied through the CXRS (Ch ...
The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...
Single-particle tracking and optical tweezers are powerful techniques for studying diverse processes at the microscopic scale. The stochastic behavior of a microscopic particle contains information about its interaction with surrounding molecules, and an o ...
Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computational screening of L ...