Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Hydrogels have entered the spotlight for applications in soft electronics. It is essential and
challenging to obtain hydrogels that can function properly under varying environmental …

The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase
properties by force field-based methods require a precise description of the energetics of …

The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …

Low‐temperature performance of lithium‐ion batteries (LIBs) has always posed a significant
challenge, limiting their wide application in cold environments. In this work, the high …

In the previous paper, we reviewed the origins of energy based calculations, and the early
science of FF development. The initial efforts spanning the period from roughly the early …

The success of colloidal semiconductor nanocrystals (NCs) in science and optoelectronics is
inextricable from their surfaces. The functionalization of lead halide perovskite NCs,,,–poses …

A molecularly imprinted polymers (MIPs)-isolated AuNP-enhanced fluorescence sensor,
AuNP@ MIPs-CdTe QDs, was developed for highly sensitive and selective detection of …

Rechargeable magnesium and calcium metal batteries (RMBs and RCBs) are promising
alternatives to lithium-ion batteries because of the high crustal abundance and capacity of …