The ever-increasing demand for flexible and portable electronics has stimulated research
and development in building advanced electrochemical energy devices which are …

Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

Large-scale atomistic computer simulations of materials rely on interatomic potentials
providing computationally efficient predictions of energy and Newtonian forces. Traditional …

Transition metal (TM) catalyzed cross-coupling reactions are the utmost versatile and
reliable methods for the production of many industrially important fine chemicals. The …

Operando characterization plays an important role in revealing the structure–property
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …

This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

Atmospheric concentrations of CO 2 must be lowered to mitigate climate change and rising
global temperatures. CO 2 utilization is the most promising approach for the sustainable …

Recent advances in machine-learning interatomic potentials have enabled the efficient
modeling of complex atomistic systems with an accuracy that is comparable to that of …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

In the field of energy system modelling, increasing complexity and optimization analysis are
essential for understanding the most effective decarbonization options. However, the …