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 …
From DFT to machine learning: recent approaches to materials science–a review
Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …
and complexity of generated data. This massive amount of raw data needs to be stored and …
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods, 2019 - nature.com
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
library for enhanced-sampling, free-energy calculations and the analysis of molecular …
Metal–organic and covalent organic frameworks as single-site catalysts
Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …
spatially separated in a given solid and, ideally, structurally identical. In this review, the …
Amide‐Functional, Li3N/LiF‐Rich Heterostructured Electrode Electrolyte Interphases for 4.6 V Li||LiCoO2 Batteries
J Liu, M Wu, X Li, D Wu, H Wang… - Advanced Energy …, 2023 - Wiley Online Library
Enhancing the charge cut‐off voltage of LiCoO2 at 4.6 V can improve the battery density,
however, structural instability is a critical challenge (eg, electrolyte decomposition, Co …
however, structural instability is a critical challenge (eg, electrolyte decomposition, Co …
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models
In recent years, promising deep learning based interatomic potential energy surface (PES)
models have been proposed that can potentially allow us to perform molecular dynamics …
models have been proposed that can potentially allow us to perform molecular dynamics …
Reconfiguring the band-edge states of photovoltaic perovskites by conjugated organic cations
The band edges of metal-halide perovskites with a general chemical structure of ABX3 (A,
usually a monovalent organic cation; B, a divalent cation; and X, a halide anion) are …
usually a monovalent organic cation; B, a divalent cation; and X, a halide anion) are …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Ultrathin Carbon Coating and Defect Engineering Promote RuO2 as an Efficient Catalyst for Acidic Oxygen Evolution Reaction with Super‐High Durability
H Yan, Z Jiang, B Deng, Y Wang… - Advanced Energy …, 2023 - Wiley Online Library
Develo** acid‐stable electrocatalysts with high activity for the oxygen evolution reaction
(OER) is of paramount importance for many energy‐related technologies. This work reports …
(OER) is of paramount importance for many energy‐related technologies. This work reports …
Machine learning based interatomic potential for amorphous carbon
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …
and amorphous elemental carbon. Based on a machine learning representation of the …