The analysis of electron densities: from basics to emergent applications
The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …
computable and observable. Its topology allows gaining insight into the mechanisms of …
Cephalopod-Inspired Nanomaterials for Optical and Thermal Regulation: Mechanisms, Applications and Perspectives
J Zhang, P Wang, W **e, H Wang, Y Zhang, H Zhou - ACS nano, 2024 - ACS Publications
The manipulation of interactions between light and matter plays a crucial role in the
evolution of organisms and a better life for humans. As a result of natural selection, precise …
evolution of organisms and a better life for humans. As a result of natural selection, precise …
Peering inside the black box: Learning the relevance of many-body functions in Neural Network potentials
Machine learned potentials are becoming a popular tool to define an effective energy model
for complex systems, either incorporating electronic structure effects at the atomistic …
for complex systems, either incorporating electronic structure effects at the atomistic …
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
While machine learning (ML) models have been able to achieve unprecedented accuracies
across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a …
across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a …
Quantum topological atomic properties of 44k molecules
We present a data set of quantum topological properties of atoms of 44K randomly selected
molecules from the GDB-9 data set. These atomic properties were obtained as defined by …
molecules from the GDB-9 data set. These atomic properties were obtained as defined by …
Crystalline material discovery in the era of artificial intelligence
Crystalline materials, with their symmetrical and periodic structures, possess a diverse array
of properties and have been widely used in various fields, ranging from electronic devices to …
of properties and have been widely used in various fields, ranging from electronic devices to …
Machine learning assisted reactor and full process optimization design for alcohol oxidation
Z Zhang, D Zhang, M Zhu, H Zhao, X Zhou… - Chemical Engineering …, 2025 - Elsevier
Abstract The oxidation of 2-ethylhexanol (2-EHA) to produce 2-ethylhexanoic acid (2-EHAD)
suffers from low efficiency and high energy consumption caused by industrial batch …
suffers from low efficiency and high energy consumption caused by industrial batch …
Filling the Gap in LogP LogP and pK a pK _a Evaluation for Saturated Fluorine‐Containing Derivatives With Machine Learning
O Gurbych, P Pavliuk, D Krasnienkov… - Journal of …, 2025 - Wiley Online Library
Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect
the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting …
the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting …
Plurality and identity: on the educational relations between chemistry and physics
PJS Gómez, M Suárez - Chemistry Education Research and Practice, 2025 - pubs.rsc.org
We present an approach to the question of the educational relations between chemistry and
physics based on the one hand, on an inferentialist account of scientific representation …
physics based on the one hand, on an inferentialist account of scientific representation …
Stability of drop-like water cluster
MV Kirov - Chemical Physics Letters, 2025 - Elsevier
Water clusters with twenty or fewer molecules have been well studied. For the 20-molecule
cluster, the most stable structural families have been established, most of which have a fairly …
cluster, the most stable structural families have been established, most of which have a fairly …