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RESEARCH PAPER · Nano Letters · 2023

Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian Optimization

Xiaojing Xia, Eric Sivonxay, Brett A. Helms, Samuel M. Blau, Emory M. Chan

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Accelerating the Design of Multishell Upconverting Nanoparticles through Bayesian OptimizationOriginalLessons learned in autoclave synthesis of upconversion nanoparticles: unreported variables and safety considerations4Active Learning of Ligands That Enhance Perovskite Nanocrystal Luminescence18Role of energy migration in the efficiency of upconversion-based resonance energy transfer to organic acceptors4Exploring the potential of simple automation concepts for quantifying functional groups on nanomaterials with optical assays6RNMC: kinetic Monte Carlo implementations for complex reaction networks8Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles10Enhanced upconversion and photoconductive nanocomposites of lanthanide-doped nanoparticles functionalized with low-vibrational-energy inorganic ligands13Spatiotemporal Control of Upconversion Luminescence Through Vacancy-Induced Local Structure Engineering0Spatiotemporal Control of Upconversion Luminescence Through Vacancy-Induced Local Structure Engineering0The true atomistic structure of a disordered crystal: a computational study on the photon upconverting material β-NaYF 4 and its Er 3+ -, Tm 3+ -, and Yb 3+ -doped derivates10Unraveling the myths and mysteries of photon avalanching nanoparticles16Energy Aggregation for Illuminating Upconversion Multicolor Emission Based on Ho 3+ Ions16Roadmap to Nanomedical Applications: Nanotoxicology and In Vitro Guidelines for Lanthanide‐Doped Luminescence Nanothermometers13Spatiotemporal control of upconversion luminescence through vacancy-induced local structure engineering6High-entropy nanozyme biosensors: Machine learning-assisted design and stimulus-responsive applications9Bayesian Optimization of Colloidal Monolayer Formation in Langmuir–Blodgett System2Sub-10 nm upconversion nanocrystals for long-term single-particle tracking9Effect of Disorder on the Emission Spectra of Er 3+ , Tm 3+ , and Yb 3+ -Doped β-NaYF 4 : Quantum Chemical and Experimental Results6Topology-driven energy transfer networks for upconversion stimulated emission depletion microscopy10Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs13Deep learning accelerates discovery of complex nanomaterials0Recent Progress in Rationally Engineered Core-Shell Structures of Upconversion Nanoparticles for Luminescence-Enhanced and Versatile Imaging2Automated Nanocrystal Synthesis: Lessons from 25 Years of Robots, Microfluidics, and Machine Learning7Bayesian Optimization for the Formation of Vertically Oriented Silicon Structures Using Langmuir–Blodgett Colloidal Lithography and Plasma Chemical Etching0Functional nanoprobes for early diagnosis and precision theranostics of Parkinson's disease: a review of material strategies and multimodal sensing0What Kinds of Machine Learning Models Might Guide the Design of Biomedical Nanomaterials?0A Concise Design Strategy for Upconversion Nanoprisms with Tunable Photothermal Conversion and Photoluminescence0Photophysics-Guided Upconversion Nanosystems for Sensing14FedBNR: A Fully Global Federated Gaussian Process0Heavy Halide Nanomaterials as Next-Generation Hosts for Lanthanide Upconversion10Artificial Intelligence-Driven Development and Characterization of Nanomedicine18Deep Tumor Penetration Using Nanoparticle Delivery Systems: Programmed Design Strategies and Emerging Evaluation Platforms11Synthetic Control over the Electron-Beam Stability of Upconverting Nanoparticles2Leveling Up Upconverting Nanoparticles with Machine Learning4Revisiting the potential of upconversion nanoparticles in biomedical applications: Advances and emerging perspectives1Harnessing upconversion nanoparticles for minimally invasive neuromodulation: From fundamentals to in vivo applications0A descriptor-oriented reporting framework for lanthanide-doped upconversion nanoparticle–semiconductor heterostructures in NIR-activated photocatalysis: Photophysics, interfaces, and ML-ready data0

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  1. Lessons learned in autoclave synthesis of upconversion nanoparticles: unreported variables and safety considerations

    ChemRxiv · 2024-05-02

    Rebecca McGonigle, Jodie Glasgow, Catriona Houston, Iain Cameron, Christian Homann, Dominic J. Black, Róbert Pál, Lewis Edward MacKenzie

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  2. Active Learning of Ligands That Enhance Perovskite Nanocrystal Luminescence

    ACS Nano · 2024-05-22

    Min A Kim, Qianxiang Ai, Alexander J. Norquist, Joshua Schrier, Emory M. Chan

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  3. Role of energy migration in the efficiency of upconversion-based resonance energy transfer to organic acceptors

    Journal of Luminescence · 2024-08-08

    Agata Kotulska, Katarzyna Prorok, Oleksii S. Bezkrovnyi, Aleksandra Pilch-Wróbel, Artur Bednarkiewicz

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  4. Exploring the potential of simple automation concepts for quantifying functional groups on nanomaterials with optical assays

    Nano Research · 2024-09-14

    Isabella Tavernaro, Anna A. Matiushkina, Kai Simon Rother, Celina Mating, Ute Resch‐Genger

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  5. RNMC: kinetic Monte Carlo implementations for complex reaction networks

    The Journal of Open Source Software · 2024-12-17

    Laura Zichi, Daniel Barter, Eric Sivonxay, Evan Walter Clark Spotte‐Smith, Rohith Srinivaas Mohanakrishnan, Emory M. Chan, Kristin Aslaug Persson, Samuel M. Blau

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  6. Direct Observation of Morphological and Chemical Changes during the Oxidation of Model Inorganic Ligand-Capped Particles

    ACS Nano · 2024-12-19

    Maximilian Jaugstetter, Xiao Qi, Emory M. Chan, Miquel Salmerón, Kevin R. Wilson, Slavomír Nemšák, Hendrik Bluhm

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  7. Enhanced upconversion and photoconductive nanocomposites of lanthanide-doped nanoparticles functionalized with low-vibrational-energy inorganic ligands

    Nanoscale Horizons · 2025-01-01

    Jia‐Ahn Pan, Xiao Qi, Emory M. Chan

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  8. Spatiotemporal Control of Upconversion Luminescence Through Vacancy-Induced Local Structure Engineering

    SSRN Electronic Journal · 2025-01-01

    Xiaojia Su, Xuan Liu, jingru lai, Yuan Yu, Xiaoli Shi, Mingye Ding

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  9. Spatiotemporal Control of Upconversion Luminescence Through Vacancy-Induced Local Structure Engineering

    SSRN Electronic Journal · 2025-01-01

    Xiaojia Su, Xuan Liu, jingru lai, Yuan Yu, Xiaoli Shi, Mingye Ding

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  10. The true atomistic structure of a disordered crystal: a computational study on the photon upconverting material β-NaYF 4 and its Er 3+ -, Tm 3+ -, and Yb 3+ -doped derivates

    Nanoscale · 2025-01-01

    Chris Steve Conrad, Holger Euchner, Eva Hemmer, Reinhold F. Fink

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  11. Unraveling the myths and mysteries of photon avalanching nanoparticles

    Materials Horizons · 2025-01-01

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  12. Energy Aggregation for Illuminating Upconversion Multicolor Emission Based on Ho 3+ Ions

    ACS Applied Materials & Interfaces · 2025-01-21

    Xiaoyu Meng, Tao Shen, Wenbo Zhang, Ran Luo, Jie Zhou, Ruotong Liao, Ruibo Zhao, Cong Cao

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  13. Roadmap to Nanomedical Applications: Nanotoxicology and In Vitro Guidelines for Lanthanide‐Doped Luminescence Nanothermometers

    Advanced NanoBiomed Research · 2025-03-27

    Simona Premcheska, André G. Skirtach, Anna M. Kaczmarek

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  14. Spatiotemporal control of upconversion luminescence through vacancy-induced local structure engineering

    Journal of Luminescence · 2025-06-20

    Xiaojia Su, Xuan Liu, Jingru Lai, Yuan Yu, Xiaoli Shi, Mingye Ding

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  15. High-entropy nanozyme biosensors: Machine learning-assisted design and stimulus-responsive applications

    Colloids and Surfaces B Biointerfaces · 2025-06-23

    Wei‐Guang Xiong, Miaomiao Song, D. C. Zhang, Shibin Wang, Ai‐Zheng Chen

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  16. Bayesian Optimization of Colloidal Monolayer Formation in Langmuir–Blodgett System

    Langmuir · 2025-10-08

    Alina Fumina, Ilya A. Belyanov, Anastasiya B. Speshilova, Ekaterina V. Endiiarova, Artem A. Osipov

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  17. Sub-10 nm upconversion nanocrystals for long-term single-particle tracking

    Nature Communications · 2025-10-24

    Xiaochen Qiu, Daoming Guan, Xiaojing Xia, Huan Ling, Jialing Hu, Yunxiang Zhang, Emory M. Chan, Fuyou Li, Qian Liu

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  18. Effect of Disorder on the Emission Spectra of Er 3+ , Tm 3+ , and Yb 3+ -Doped β-NaYF 4 : Quantum Chemical and Experimental Results

    The Journal of Physical Chemistry C · 2025-10-30

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  19. Topology-driven energy transfer networks for upconversion stimulated emission depletion microscopy

    Light Science & Applications · 2025-12-04

    Weizhao Gu, Simone Lamon, Haoyi Yu, Qiming Zhang, Miṅ Gu

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  20. Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs

    Nature Computational Science · 2025-12-08

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  21. Deep learning accelerates discovery of complex nanomaterials

    Nature Computational Science · 2025-12-15

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  22. Recent Progress in Rationally Engineered Core-Shell Structures of Upconversion Nanoparticles for Luminescence-Enhanced and Versatile Imaging

    Journal of Analysis and Testing · 2025-12-15

    Sheng Pan, Jiayu Zeng, Changwen Li, Qian Dong, Jiaxiang Xiao, Zhuo Chen

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  23. Automated Nanocrystal Synthesis: Lessons from 25 Years of Robots, Microfluidics, and Machine Learning

    Nano Letters · 2025-12-23

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  24. Bayesian Optimization for the Formation of Vertically Oriented Silicon Structures Using Langmuir–Blodgett Colloidal Lithography and Plasma Chemical Etching

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    Artem A. Osipov, Alina E. Fumina, Ilya A. Belyanov, Anastasiya B. Speshilova, Ekaterina V. Endiiarova, Alexandr Gerdt

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  25. Functional nanoprobes for early diagnosis and precision theranostics of Parkinson's disease: a review of material strategies and multimodal sensing

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  26. What Kinds of Machine Learning Models Might Guide the Design of Biomedical Nanomaterials?

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  27. A Concise Design Strategy for Upconversion Nanoprisms with Tunable Photothermal Conversion and Photoluminescence

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  28. Photophysics-Guided Upconversion Nanosystems for Sensing

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  29. FedBNR: A Fully Global Federated Gaussian Process

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  30. Heavy Halide Nanomaterials as Next-Generation Hosts for Lanthanide Upconversion

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  31. Artificial Intelligence-Driven Development and Characterization of Nanomedicine

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  33. Synthetic Control over the Electron-Beam Stability of Upconverting Nanoparticles

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  34. Leveling Up Upconverting Nanoparticles with Machine Learning

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  35. Revisiting the potential of upconversion nanoparticles in biomedical applications: Advances and emerging perspectives

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  36. Harnessing upconversion nanoparticles for minimally invasive neuromodulation: From fundamentals to in vivo applications

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  37. A descriptor-oriented reporting framework for lanthanide-doped upconversion nanoparticle–semiconductor heterostructures in NIR-activated photocatalysis: Photophysics, interfaces, and ML-ready data

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