Upcycling of carbon dioxide (CO2) into value-added products represents a substantially
untapped opportunity to tackle environmental issues and achieve a circular economy …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

Achieving efficient conversion of carbon dioxide (CO2) to formic acid (HCOOH) at mild
conditions is a promising means to reduce greenhouse gas emission and mitigate the …

The pressing demand for sustainable energy storage solutions has spurred the burgeoning
development of aqueous zinc batteries. However, kineticssluggish Zn2+ as the dominant …

It is of a great challenge to seek for semiconductor photocatalysts with prominent reactivity to
remove kinetically inert dilute NO without NO2 emission. In this study, complete visible light …

Carbon dioxide (CO2) reduction to value-added fuels and chemicals by making full use of
the electricity generated from clean energy is promising to address environmental pollution …

A method for finding minimum energy paths of transitions in magnetic systems is presented.
The path is optimized with respect to orientation of the magnetic vectors while their …

Nonvolatile electrical control of spin polarization in two-dimensional (2D) magnetic
semiconductors is greatly appealing toward future low-dissipation spintronic nanodevices …

In the design of strong solids, especially hard and superhard materials, this review article
attempts to critically cover an extended field of first-principles derived mechanical properties …

For an ordinary ferroelectric, the magnitude of the spontaneous electric polarization is at
least one order of magnitude smaller than that resulting from the ionic displacement of the …