日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

The Zintl-Klemm Concept in the Amorphous State: A Case Study of Na-P Battery Anodes

非晶态的Zintl-Klemm概念:以钠磷电池负极为例

Wu, Litong; Deringer, Volker L

Medium-Range Structural Order in Amorphous Arsenic

非晶态砷的中程结构有序性

Liu, Yuanbin; Zhou, Yuxing; Ademuwagun, Richard; Walterbos, Luc; George, Janine; Elliott, Stephen R; Deringer, Volker L

Li-P-S Electrolyte Materials as a Benchmark for Machine-Learned Interatomic Potentials

以Li-PS电解质材料作为机器学习原子间势的基准

Fragapane, Natascia L; Deringer, Volker L

Signatures of paracrystallinity in amorphous silicon from machine-learning-driven molecular dynamics

利用机器学习驱动的分子动力学方法研究非晶硅中准晶态的特征

Rosset, Louise A M; Drabold, David A; Deringer, Volker L

An automated framework for exploring and learning potential-energy surfaces

用于探索和学习势能面的自动化框架

Liu, Yuanbin; Morrow, Joe D; Ertural, Christina; Fragapane, Natascia L; Gardner, John L A; Naik, Aakash A; Zhou, Yuxing; George, Janine; Deringer, Volker L

Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential

利用定制的原子团簇膨胀势,对存储材料进行全周期器件级模拟。

Zhou, Yuxing; Thomas du Toit, Daniel F; Elliott, Stephen R; Zhang, Wei; Deringer, Volker L

Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials

评估图神经网络原子间势中的零样本泛化行为

Ben Mahmoud, Chiheb; El-Machachi, Zakariya; Gierczak, Krystian A; Gardner, John L A; Deringer, Volker L

When can we trust structural models derived from pair distribution function measurements?

我们何时才能信任基于配对分布函数测量得到的结构模型?

Maffettone, Phillip M; Fletcher, William J K; Nicholas, Thomas C; Deringer, Volker L; Allison, Jane R; Smith, Lorna J; Goodwin, Andrew L

Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate

几何阻挫相互作用驱动非晶态碳酸钙的结构复杂性

Nicholas, Thomas C; Stones, Adam Edward; Patel, Adam; Michel, F Marc; Reeder, Richard J; Aarts, Dirk G A L; Deringer, Volker L; Goodwin, Andrew L

Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide

利用第一性原理加速探索氧化石墨烯的结构和反应性

El-Machachi, Zakariya; Frantzov, Damyan; Nijamudheen, A; Zarrouk, Tigany; Caro, Miguel A; Deringer, Volker L