Support for the UKCP consortium

支持 UKCP 联盟

• 批准号: EP/K013556/1
• 负责人: Chris-Kriton Skylaris
• 金额: $ 0.95万
• 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: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FK013556%2F1
• 关键词: Support; UKCP; 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 中尚未提供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，但可能是因为它包含个人详细信息等敏感信息。

项目成果

Mutually polarizable QM/MM model with in situ optimized localized basis functions

• DOI: 10.1063/1.5080384
• 发表时间: 2019-02-21
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Dziedzic, Jacek;Head-Gordon, Teresa;Skylaris, Chris-Kriton
• 通讯作者: Skylaris, Chris-Kriton

Effect of graphene support on large Pt nanoparticles.

• DOI: 10.1039/c6cp07334d
• 发表时间: 2016-12
• 期刊: Physical chemistry chemical physics : PCCP
• 作者: L. G. Verga;Jolyon Aarons;M. Sarwar;D. Thompsett;A. Russell;Chris-Kriton Skylaris

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

基于绝对局域分子轨道的能量分解分析，用于药物设计中的大规模密度泛函理论计算。

• DOI: 10.1021/acs.jctc.6b00272
• 发表时间: 2016
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: Phipps MJ

Forcing of the overturning circulation across a circumpolar channel by internal wave breaking

• DOI: 10.1002/2015jc011597
• 发表时间: 2016-08
• 期刊: Journal of Geophysical Research
• 作者: M. B. Broadbridge;A. N. Garabato;A. Nurser

Advanced Potential Energy Surfaces for Molecular Simulation.

• DOI: 10.1021/acs.jpcb.6b06414
• 发表时间: 2016-09-22
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY B
• 影响因子: 3.3
• 作者: Albaugh, Alex;Boateng, Henry A.;Bradshaw, Richard T.;Demerdash, Omar N.;Dziedzic, Jacek;Mao, Yuezhi;Margul, Daniel T.;Swails, Jason;Zeng, Qiao;Case, David A.;Eastman, Peter;Wang, Lee-Ping;Essex, Jonathan W.;Head-Gordon, Martin;Pande, Vijay S.;Ponder, Jay W.;Shao, Yihan;Skylaris, Chris-Kriton;Todorov, Ilian T.;Tuckerman, Mark E.;Head-Gordon, Teresa
• 通讯作者: Head-Gordon, Teresa