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Paul L. A. Popelier

University of Manchester

60H指数
335论文数
1.8W被引数
收录论文 107
发表时间
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Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature物理信息原子能量模型在室温及更高温度下的空前鲁棒性
errCommunications Chemistry
IF6.2
err2026-03-31
err0
errOAAI
errBienfait Kabuyaya Isamura; Olivia Aten; Mohamadhosein Nosratjoo; Paul Lode Albert Popelier
err分享
err收藏
On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level关于量子拓扑定义分子片段纯电子相关性的可转移性研究(CCSD(T)水平)
errStructural Chemistry
IF2.2
err2026-01-01
err0
errOAAI
errVincent, Mark A.; Popelier, Paul L. A.
err分享
err收藏
CHQuant: A Protocol for Quantifying Conformational Sampling with Convex Hulls
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errChung, Jaiming J. K.; Isamura, Bienfait K.; Popelier, Paul L. A.
err分享
err收藏
Quantum mechanics and human dynamics量子力学与人类动力学
errPURE AND APPLIED CHEMISTRY
IF2
err2025-09-01
err0
PREAI
errPopelier, Paul L. A.
err分享
err收藏
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches衍生观测对高斯过程机器学习势能的影响：三种建模方法的直接比较
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-05-23
err0
PREAI
errManchev, Yulian T.; Popelier, Paul L. A.
err分享
err收藏
Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-18
err0
PREAI
errBandyopadhyay, Prasanta; Isamura, Bienfait K.; Popelier, Paul L. A.
err分享
err收藏
Ichor: A Python library for computational chemistry data management and machine learning force field developmentIchor: 用于计算化学数据管理和机器学习力场开发的Python库
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-08-31
err0
errOAAI
errManchev, Yulian T.; Burn, Matthew J.; Popelier, Paul L. A.
err分享
err收藏
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-07-09
err1
errOAAI
errBrown, Matthew L.; Isamura, Bienfait K.; Skelton, Jonathan M.; Popelier, Paul L. A.
err分享
err收藏
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-03-18
err3
errOAAI
errGallegos, Miguel; Isamura, Bienfait Kabuyaya; Popelier, Paul L. A.; Pendas, Angel Martin
err分享
err收藏
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study通过分子平衡探测非共价相互作用: reg-iqa研究
errMOLECULES
IF4.6
err2024-02-28
err2
errOAAI
errFalcioni, Fabio; Bennett, Sophie; Stroer-Jarvis, Pallas; Popelier, Paul L. A.
err分享
err收藏
FFLUX molecular simulations driven by atomic Gaussian process regression models
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-02-12
err3
PREAI
errManchev, Yulian T.; Popelier, Paul L. A.
err分享
err收藏
Calibration of uncertainty in the active learning of machine learning force fields机器学习力场主动学习中不确定度的校准
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2023-11-23
err2
errOAAI
errThomas-Mitchell, Adam; Hawe, Glenn; Popelier, Paul L. A.
err分享
err收藏
Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-17
err7
errOAAI
errBrown, Matthew L.; Skelton, Jonathan M.; Popelier, Paul L. A.
err分享
err收藏
Interacting Quantum Atoms and Multipolar Electrostatic Study of XH•••π Interactions
errACS OMEGA
IF4.3
err2023-09-14
err7
errOAAI
errTriestram, Lena; Falcioni, Fabio; Popelier, Paul L. A.
err分享
err收藏
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-07-10
err0
errOAAI
errFalcioni, Fabio; Popelier, Paul L. A.
err分享
err收藏
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-02-09
err10
errOAAI
errPopelier, Paul L. A.; Burn, Matthew J.
err分享
err收藏
FEREBUS: a high-performance modern Gaussian process regression engine
errDIGITAL DISCOVERY
IF5.6
err2023-01-01
err13
errOAAI
errBurn, Matthew J.; Popelier, Paul L. A.
err分享
err收藏
The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study
errPHARMACEUTICALS
IF4.8
err2022-10-08
err2
errOAAI
errZapata-Acevedo, Cesar A.; Popelier, Paul L. A.
err分享
err收藏
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-09-27
err9
errOAAI
errBurn, Matthew J.; Popelier, Paul L. A.
err分享
err收藏
Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-08-08
err28
errOAAI
errSymons, Benjamin C. B.; Popelier, Paul L. A.
err分享
err收藏

研究方向

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合作学者
合作期刊
J
Jonathan N. Coleman
H 指数: 118 · 论文数: 513
G
Gernot Frenking
H 指数: 116 · 论文数: 1.4K
B
Blake A. Simmons
H 指数: 96 · 论文数: 736
D
David C. Wedge
H 指数: 87 · 论文数: 426
W
Werner J. Blau
H 指数: 84 · 论文数: 638
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