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Journal Articles

Machine learning in constructing structure–property relationships of polymers

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Yongqiang Ming, Jianglong Li, Jianlong Wen, Lang Shuai, Juan Yang, Yijing Nie
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 021305 (2025)
https://doi.org/10.1063/5.0251012
Published: May 2025
View articletitled, Machine learning in constructing structure–property relationships of polymers
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Journal Articles

Role of artificial intelligence in the design and discovery of next-generation battery electrolytes

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Manikantan R. Nair, Tribeni Roy
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011311 (2025)
https://doi.org/10.1063/5.0251325
Published: March 2025
View articletitled, Role of artificial intelligence in the design and discovery of next-generation battery electrolytes
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Journal Articles

Applications of machine learning in surfaces and interfaces

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Shaofeng Xu, Jingyuan Wu, Ying Guo, Qing Zhang, Xiaoxia Zhong, Jinjin Li, Wei Ren
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011309 (2025)
https://doi.org/10.1063/5.0244175
Published: March 2025
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Journal Articles

Rational electrocatalyst design for selective nitrate reduction to ammonia

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Zhaodong Niu, Guoxiong Wang
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011307 (2025)
https://doi.org/10.1063/5.0230248
Published: February 2025
View articletitled, Rational electrocatalyst design for selective nitrate reduction to ammonia
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Journal Articles

Kernel regression methods for prediction of materials properties: Recent developments

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Ye Min Thant, Taishiro Wakamiya, Methawee Nukunudompanich, Keisuke Kameda, Manabu Ihara, Sergei Manzhos
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011306 (2025)
https://doi.org/10.1063/5.0242118
Published: February 2025
View articletitled, Kernel regression methods for prediction of materials properties: Recent developments
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Journal Articles

Machine learning of slow collective variables and enhanced sampling via spatial techniques

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Tuğçe Gökdemir, Jakub Rydzewski
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011304 (2025)
https://doi.org/10.1063/5.0245177
Published: February 2025
View articletitled, Machine learning of slow collective variables and enhanced sampling via spatial techniques
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Journal Articles

Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations

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Ji Woong Yu, Changsu Yoo, Suchan Cho, Myungeun Seo, YongJoo Kim
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 6, 011303 (2025)
https://doi.org/10.1063/5.0236427
Published: January 2025
View articletitled, Self-assembly of architected macromolecules: Bridging a gap between experiments and simulations
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Journal Articles

Machine learning prediction of materials properties from chemical composition: Status and prospects

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Mohammad Alghadeer, Nufida D. Aisyah, Mahmoud Hezam, Saad M. Alqahtani, Ahmer A. B. Baloch, Fahhad H. Alharbi
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 041313 (2024)
https://doi.org/10.1063/5.0235541
Published: December 2024
View articletitled, Machine learning prediction of materials properties from chemical composition: Status and prospects
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Journal Articles

Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation

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Jiaxin Xu, Agboola Suleiman, Gang Liu, Renzheng Zhang, Meng Jiang, Ruilan Guo, Tengfei Luo
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 041311 (2024)
https://doi.org/10.1063/5.0205433
Published: December 2024
View articletitled, Transcend the boundaries: Machine learning for designing polymeric membrane materials for gas separation
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Journal Articles

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

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Soohaeng Yoo Willow, Amir Hajibabaei, Miran Ha, David ChangMo Yang, Chang Woo Myung, Seung Kyu Min, Geunsik Lee, Kwang S. Kim
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 041307 (2024)
https://doi.org/10.1063/5.0231265
Published: November 2024
View articletitled, Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems
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Journal Articles

Artificial-intelligence-driven shot reduction in quantum measurement

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Senwei Liang, Linghua Zhu, Xiaolin Liu, Chao Yang, Xiaosong Li
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 041403 (2024)
https://doi.org/10.1063/5.0219663
Published: October 2024
View articletitled, Artificial-intelligence-driven shot reduction in quantum measurement
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Journal Articles

Elemental diffusion coefficient prediction in conventional alloys using machine learning

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Arjun S. Kulathuvayal, Yi Rao, Yanqing Su
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 041402 (2024)
https://doi.org/10.1063/5.0222001
Published: October 2024
View articletitled, Elemental diffusion coefficient prediction in conventional alloys using machine learning
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Journal Articles

Aqueous solution chemistry in silico and the role of data-driven approaches

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Debarshi Banerjee, Khatereh Azizi, Colin K. Egan, Edward Danquah Donkor, Cesare Malosso, Solana Di Pino, Gonzalo Díaz Mirón, Martina Stella, Giulia Sormani, Germaine Neza Hozana, Marta Monti, Uriel N. Morzan, Alex Rodriguez, Giuseppe Cassone, Asja Jelic, Damian Scherlis, Ali Hassanali
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 021308 (2024)
https://doi.org/10.1063/5.0207567
Published: June 2024
View articletitled, Aqueous solution chemistry in silico and the role of data-driven approaches
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Journal Articles

Aggregation-induced emission luminogens for super-resolution imaging

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Yunfei Zuo, Ryan T. K. Kwok, Jianwei Sun, Jacky W. Y. Lam, Ben Zhong Tang
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 5, 011309 (2024)
https://doi.org/10.1063/5.0170812
Published: February 2024
View articletitled, Aggregation-induced emission luminogens for super-resolution imaging
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Journal Articles

Host–guest interactions in framework materials: Insight from modeling

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Michelle Ernst, Jack D. Evans, Ganna Gryn'ova
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 4, 041303 (2023)
https://doi.org/10.1063/5.0144827
Published: October 2023
View articletitled, Host–guest interactions in framework materials: Insight from modeling
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Journal Articles

Device physics recipe to make spiking neurons

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Juan Bisquert
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 4, 031313 (2023)
https://doi.org/10.1063/5.0145391
Published: September 2023
View articletitled, Device physics recipe to make spiking neurons
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Journal Articles

Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid

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M. Engsvang, H. Wu, Y. Knattrup, J. Kubečka, A. Buchgraitz Jensen, J. Elm
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 4, 031311 (2023)
https://doi.org/10.1063/5.0152517
Published: September 2023
View articletitled, Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid
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Journal Articles

Machine learning accelerated photodynamics simulations

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Jingbai Li, Steven A. Lopez
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 4, 031309 (2023)
https://doi.org/10.1063/5.0159247
Published: September 2023
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Journal Articles

Data-driven many-body potentials from density functional theory for aqueous phase chemistry

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Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, Francesco Paesani
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 4, 011301 (2023)
https://doi.org/10.1063/5.0129613
Published: January 2023
View articletitled, Data-driven many-body potentials from density functional theory for aqueous phase chemistry
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Journal Articles

Negative inductor effects in nonlinear two-dimensional systems: Oscillatory neurons and memristors

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Juan Bisquert
Journal: Chemical Physics Reviews
Chem. Phys. Rev. 3, 041305 (2022)
https://doi.org/10.1063/5.0124115
Published: November 2022
View articletitled, Negative inductor effects in nonlinear two-dimensional systems: Oscillatory neurons and memristors
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