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stfc scientific computing

50H-index
254Paper Count
7.3KCitation Count
Published Papers 71
Publication Date
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Interfacial Nucleation Pathways Governing Polymorph Selection Revealed by Synchrotron-Based In Situ GIWAXS and Molecular Simulations
errJournal of the American Chemical Society
IF15.6
err2026-07-07
err0
errOAAI
errYu Liu; Xu Zhang; Xingfan Zhang; Mingdong Zhou; Xiaolong Li; Fumin Wang; Xubin Zhang; Alexey A. Sokol; You Lu; Thomas W. Keal; Weiwei Tang; C. Richard A. Catlow; Junbo Gong
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Noninvasive tactile stimulation engaging a thalamic-amygdala circuit ameliorates mood dysfunction in mouse models of depression-like behavior
errNeuron
IF15
err2026-04-01
err0
PREAI
errHong-Wei Fan; Qi-Han He; Jie-Qun Zheng; Lan-Fang Li; Jia-Jie Chen; Li Yin; Yi-Lin Zhong; Ping Zhang; Xin-Ran Xu; Heng-Ye Man; You-Ming Lu; Zhou-Ping Tang; Xiao-Dong Liu; Ling-Qiang Zhu; Dan Liu
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Addressing clinical needs in NSCLC immunotherapy: Mechanisms of resistance and promising combination strategies
errCell Reports Medicine
IF10.6
err2025-08-27
err0
errOAAI
errKai Kang; Shanghai Liu; Zhuoran Yao; Jianxin Xue; You Lu
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Double crossed? Structural and computational studies of an unusually crosslinked haem in Methylococcuscapsulatus cytochrome P460
errChem. Sci.
IF7.4
err2025-08-09
err0
errOAAI
errHans Emile Pfalzgraf; Aditya G. Rao; Kakali Sen; Hannah R. Adams; Marcus Edwards; You Lu; Chin Yong; Sofia Jaho; Takehiko Tosha; Hiroshi Sugimoto; Sam Horrell; James Beilsten-Edmands; Robin L Owen; Colin R. Andrew; Jonathan A.R. Worrall; Ivo Tews; Adrian John Mulholland; Michael A. Hough; Thomas W. Keal
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An energy-efficient federated learning method with gradient compression and parameter optimization
errINTERNATIONAL JOURNAL OF MACHINE LEARNING AND CYBERNETICS
IF2.7
err2025-05-19
err0
PREAI
errHuang, Huijie; Chen, Zhenping; Lu, You; Zuo, Yi; Feng, Jing
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errSave
Predictive control optimization of household energy storage devices for load regulation and energy conservation
errJOURNAL OF BUILDING ENGINEERING
IF7.4
err2024-12-01
err0
PREAI
errHe, Jiahao; Fu, Qiming; Lu, You; Wang, Yunzhe; Wu, Hongjie; Chen, Jianping
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errSave
Computational insights into chemoselectivity of Trans-4-Hydroxy-L-Proline dehydratase HypD
errJOURNAL OF CATALYSIS
IF6.5
err2024-11-01
err1
errOAAI
errDeng, Wen-Hao; Lu, You; Liao, Rong-Zhen
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errSave
The Role of Iron in Zeolite Beta for deNOx Catalysis
errJOURNAL OF CATALYSIS
IF6.5
err2024-10-01
err5
errOAAI
errNasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Lu, You; Sokol, Alexey A.; Catlow, C. Richard A.
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Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2024-01-01
err0
errOAAI
errZhu, Lei; Zhang, Xingfan; Hou, Qing; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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Muon spectrometers on China Spallation Neutron Source and its application prospects
errACTA PHYSICA SINICA
IF0.8
err2024-01-01
err0
errOAAI
errLi, Qiang; Li, Yang; Lue, You; Pan, Zi-Wen; Bao, Yu
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errSave
Visual interpretation of deep deterministic policy gradient models for energy consumption prediction
errJOURNAL OF BUILDING ENGINEERING
IF7.4
err2023-11-01
err3
PREAI
errWang, Huixue; Wang, Yunzhe; Lu, You; Fu, Qiming; Chen, Jianping
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errSave
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2023-08-24
err5
errOAAI
errZhang, Xingfan; Liu, Taifeng; Zhu, Lei; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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errSave
Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
errAPL MATERIALS
IF4.5
err2023-08-04
err2
errOAAI
errXie, Zijuan; Buckeridge, John; Catlow, C. Richard A.; Zhang, Anping; Keal, Thomas W.; Sherwood, Paul; Lu, You; Woodley, Scott M.; Sokol, Alexey A.
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Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
errPHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
IF3.7
err2023-05-22
err6
errOAAI
errGuan, Jingcheng; Lu, You; Sen, Kakali; Nasir, Jamal Abdul; Desmoutier, Alec W. W.; Hou, Qing; Zhang, Xingfan; Logsdail, Andrew J. J.; Dutta, Gargi; Beale, Andrew M. M.; Strange, Richard W. W.; Yong, Chin; Sherwood, Paul; Senn, Hans M. M.; Catlow, C. Richard A.; Keal, Thomas W. W.; Sokol, Alexey A. A.
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errSave
Immunotherapy for non-small cell lung cancer with EGFR or HER2 exon 20 insertion mutations: a real-world analysis
errTRANSLATIONAL LUNG CANCER RESEARCH
IF3.5
err2023-04-01
err7
errOAAI
errZhang, Mai; Huang, Qian; Yu, Min; Xue, Jianxin; Huang, Meijuan; Lu, You; Zhang, Yan
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Driving forces of China's provincial bilateral carbon emissions and the re-definition of corresponding responsibilities
errSCIENCE OF THE TOTAL ENVIRONMENT
IF8
err2023-01-01
err47
PREAI
errWang, Wenzhi; Hu, Yong; Lu, You
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errSave
A novel building energy consumption prediction method using deep reinforcement learning with consideration of fluctuation points
errJOURNAL OF BUILDING ENGINEERING
IF7.4
err2023-01-01
err17
errOAAI
errJin, Wei; Fu, Qiming; Chen, Jianping; Wang, Yunzhe; Liu, Lanhui; Lu, You; Wu, Hongjie
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errSave
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2022-12-22
err23
errOAAI
errNasir, Jamal Abdul; Guan, Jingcheng; Keal, Thomas W.; Desmoutier, Alec W.; Lu, You; Beale, Andrew M.; Catlow, C. Richard A.; Sokol, Alexey A.
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Toward a Consistent Prediction of Defect Chemistry in CeO2
errCHEMISTRY OF MATERIALS
IF7
err2022-12-21
err19
errOAAI
errZhang, Xingfan; Zhu, Lei; Hou, Qing; Guan, Jingcheng; Lu, You; Keal, Thomas W.; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
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errSave
Cholesteric liquid crystal-based printing inks with temperature and reflection angles response properties
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2022-10-01
err5
PREAI
errLuo, Congcong; Lu, You; Zhu, Hengheng; Yao, Bing; Liu, Yuanyuan; Zhou, Jun; Xu, Guoyuan; Ding, Yue; Wang, Shifan; Chen, Ying; Li, Jing; Reheman, Aikebaier; Wang, Jiwei
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Research Directions

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Co-authors
Cooperation Journals
A
Aron Walsh
H-index: 126 · Papers: 984
Z
Zexiang Shen
H-index: 123 · Papers: 964
C
C. Richard A. Catlow
H-index: 111 · Papers: 1.4K
T
Thomas Heine
H-index: 108 · Papers: 820
W
Walter Thiel
H-index: 106 · Papers: 1.3K
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