Deep learning in chemistry
Machine learning enables computers to address problems by learning from data. Deep
learning is a type of machine learning that uses a hierarchical recombination of features to …
learning is a type of machine learning that uses a hierarchical recombination of features to …
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
T Lu, Q Chen - Journal of computational chemistry, 2022 - Wiley Online Library
The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …
visual analysis of intramolecular and intermolecular interactions in recent years. However …
Interaction region indicator: a simple real space function clearly revealing both chemical bonds and weak interactions
T Lu, Q Chen - Chemistry‐Methods, 2021 - Wiley Online Library
Graphically revealing interaction regions in a chemical system enables chemists to quickly
recognize where significant interactions have formed. Reduced density gradient (RDG) has …
recognize where significant interactions have formed. Reduced density gradient (RDG) has …
A double-functional additive containing nucleophilic groups for high-performance Zn-ion batteries
J Wan, R Wang, Z Liu, L Zhang, F Liang, T Zhou… - ACS …, 2023 - ACS Publications
Aqueous zinc-ion batteries (AZIBs) have attracted attention for their low cost and
environmental friendliness. Unfortunately, commercialization has been hampered by several …
environmental friendliness. Unfortunately, commercialization has been hampered by several …
AQME: Automated quantum mechanical environments for researchers and educators
AQME, automated quantum mechanical environments, is a free and open‐source Python
package for the rapid deployment of automated workflows using cheminformatics and …
package for the rapid deployment of automated workflows using cheminformatics and …
Shermo: A general code for calculating molecular thermochemistry properties
T Lu, Q Chen - Computational and Theoretical Chemistry, 2021 - Elsevier
In this article, we present a stand-alone, versatile and flexible code named Shermo for
calculating various thermochemistry data. This code is compatible with various mainstream …
calculating various thermochemistry data. This code is compatible with various mainstream …
Photocatalytic superoxide radical generator that induces pyroptosis in cancer cells
Pyroptosis, a newly characterized form of immunogenic cell death, is attracting increasing
attention as a promising approach to cancer immunotherapy. However, biocompatible …
attention as a promising approach to cancer immunotherapy. However, biocompatible …
Tri-explosophoric groups driven fused energetic heterocycles featuring superior energetic and safety performances outperforms HMX
J Li, Y Liu, W Ma, T Fei, C He, S Pang - Nature Communications, 2022 - nature.com
The design and synthesis of novel energetic compounds with integrated properties of high
density, high energy, good thermal stability and sensitivities is particularly challenging due …
density, high energy, good thermal stability and sensitivities is particularly challenging due …
Bioinspired metal–organic framework catalysts for selective methane oxidation to methanol
Particulate methane monooxygenase (pMMO) is an enzyme that oxidizes methane to
methanol with high activity and selectivity. Limited success has been achieved in …
methanol with high activity and selectivity. Limited success has been achieved in …
Defluorination of per-and polyfluoroalkyl substances (PFASs) with hydrated electrons: structural dependence and implications to PFAS remediation and management
This study investigates critical structure–reactivity relationships within 34 representative per-
and polyfluoroalkyl substances (PFASs) undergoing defluorination with UV-generated …
and polyfluoroalkyl substances (PFASs) undergoing defluorination with UV-generated …