Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Machine learning interatomic potentials and long-range physics
Advances in machine learned interatomic potentials (MLIPs), such as those using neural
networks, have resulted in short-range models that can infer interaction energies with near …
networks, have resulted in short-range models that can infer interaction energies with near …
Leveraging large language models for predictive chemistry
Abstract Machine learning has transformed many fields and has recently found applications
in chemistry and materials science. The small datasets commonly found in chemistry …
in chemistry and materials science. The small datasets commonly found in chemistry …
Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries
Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations:
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
Equivariant diffusion for molecule generation in 3d
This work introduces a diffusion model for molecule generation in 3D that is equivariant to
Euclidean transformations. Our E (3) Equivariant Diffusion Model (EDM) learns to denoise a …
Euclidean transformations. Our E (3) Equivariant Diffusion Model (EDM) learns to denoise a …
Stability-limiting heterointerfaces of perovskite photovoltaics
Optoelectronic devices consist of heterointerfaces formed between dissimilar
semiconducting materials. The relative energy-level alignment between contacting …
semiconducting materials. The relative energy-level alignment between contacting …
[HTML][HTML] CREST—A program for the exploration of low-energy molecular chemical space
Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …
automated exploration of molecular chemical space. Originally developed in Pracht et …
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 …
Torsional diffusion for molecular conformer generation
Molecular conformer generation is a fundamental task in computational chemistry. Several
machine learning approaches have been developed, but none have outperformed state-of …
machine learning approaches have been developed, but none have outperformed state-of …
Late-stage diversification of indole skeletons through nitrogen atom insertion
Compared with peripheral late-stage transformations mainly focusing on carbon–hydrogen
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …