The UK Car-Parrinello HEC Consortium

英国汽车-Parrinello HEC 联盟

• 批准号: EP/X035956/1
• 负责人: Chris-Kriton Skylaris
• 金额: $ 3.61万
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX035956%2F1
• 关键词: UK; Car; Parrinello; HEC; Consortium

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

目前GtR中并没有所有资助研究的摘要。这通常是因为在提交提案时不需要摘要，但也可能是因为摘要中包含个人详细信息等敏感信息。

项目成果

Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2

CeO2 中点缺陷、弗兰克尔缺陷和肖特基缺陷的线性尺度密度泛函理论 (DFT) 模拟

• DOI: 10.1016/j.commatsci.2023.112396
• 发表时间: 2023
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: Anwar N

Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels

• DOI: 10.1039/d2cp05550c
• 发表时间: 2022-12-26
• 期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
• 影响因子: 3.3
• 作者: Gibbon, Catriona;Di Pietro, Poppy;Skylaris, Chris-Kriton
• 通讯作者: Skylaris, Chris-Kriton

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins.

• DOI: 10.1021/acs.jcim.2c01510
• 发表时间: 2023-05-08
• 期刊: JOURNAL OF CHEMICAL INFORMATION AND MODELING
• 影响因子: 5.6
• 作者: Morado, Joao;Mortenson, Paul N.;Nissink, J. Willem M.;Essex, Jonathan W.;Skylaris, Chris-Kriton
• 通讯作者: Skylaris, Chris-Kriton

Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

面向氮化和碳化钯纳米颗粒定向催化的操作窗口

• DOI: 10.1002/cctc.202300870
• 发表时间: 2023
• 期刊: ChemCatChem
• 影响因子: 4.5
• 作者: Costley-Wood L

ACEpotentials.jl: A Julia implementation of the atomic cluster expansion

ACEpotentials.jl：原子集群扩展的 Julia 实现

• DOI: 10.1063/5.0158783
• 发表时间: 2023
• 期刊: The Journal of Chemical Physics
• 作者: Witt W