Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

This tutorial review describes the ongoing effort to convert main-group elements of the
periodic table and their combinations into stable 2D materials, which is sometimes called …

We briefly outline some leading features of the newest version, NBO 7.0, of the natural bond
orbital (NBO) wavefunction analysis program. Major extensions include:(1) a new NPEPA …

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure
Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) …

Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …

Developing a comprehensive method to compute bond orders is a problem that has eluded
chemists since Lewis's pioneering work on chemical bonding a century ago. Here, a …

Quantum‐chemical computations of solids benefit enormously from numerically efficient
plane‐wave (PW) basis sets, and together with the projector augmented‐wave (PAW) …

Two-dimensional (2D) materials with planar hypercoordinate motifs are extremely rare due
to the difficulty in stabilizing the planar hypercoordinate configurations in extended systems …

Designing new materials with novel topological properties and reduced dimensionality is
always desirable for material innovation. Here we report the design of a two-dimensional …

Developing efficient and simple catalysts to reveal the key scientific issues in the
epoxidation of ethylene has been a long-standing goal for chemists, whereas a …