The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations

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Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

Recently, we published an article in this journal that explored physics-based representations in combination with kernel models for predicting reaction properties (i.e. TS barrier heights). In an anonymous comment on our contribution, the authors argue, am ...

Acidity, defined as pH, is a central component of aqueous chemistry. In the atmosphere, the acidity of condensed phases (aerosol particles, cloud water, and fog droplets) governs the phase partitioning of semivolatile gases such as HNO3, NH3, HCl, and orga ...

The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...

The energy sector is undergoing several transformations in an effort to tackle climate change, driving society towards reducing energy consumption and more sustainable energy conversion. In this context, electrochemical devices such as Solid Oxide Cell (SO ...

The mechanical strength of metals depends on their resistance against various microscopic deformation processes. In ductile metals, the most important process is shearing of the crystal lattice by dislocations. One of the fundamental aspects of dislocation ...

This thesis is devoted to the study of activated processes at the nanoscale by means of state-of-the-art computer simulations. On the one hand, we are interested in addressing specific aspects of chemico-physical processes of great practical importance, na ...

The state-resolved reaction probability of CH4 on Pt(110)-(1×2) was measured as a function of CH4 translational energy for four vibrational eigenstates comprising different amounts of C-H stretch and bend excitation. State-specific reactivity is observed b ...

The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations

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Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'

The acidity of atmospheric particles and clouds

Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature

Identification of Solid Oxide Cell Elementary Processes by Electrochemical Impedance Spectroscopy

Dislocation Cross-Slip in Face-Centered Cubic Solid Solution Alloys

Ab Initio Simulations of Activated Processes : Application to CO₂ Reactions and a Photovoltaic Material

Mode-specific reactivity of CH4 on Pt(110)-(1×2): The concerted role of stretch and bend excitation