Papers citing ALKEMIE: An intelligent computational platform for accelerating materials discovery and design
High-throughput and data-driven machine learning techniques for discovering high-entropy alloys
Communications Materials · 2024
Lu Zhichao, Dong Ma, Xiongjun Liu, Zhaoping Lü
Read original paper ↗ ·Exploring the mathematic equations behind the materials science data using interpretable symbolic regression
Interdisciplinary materials · 2024
Guanjie Wang, Erpeng Wang, Zefeng Li, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level
Nano Energy · 2024
Jiansen Wen, Kun Rong, Linqin Jiang, Cuilian Wen, Bo Wu, Baisheng Sa, Yu Feng Qiu, Rajeev Ahuja
Read original paper ↗ ·The Effects on Stability and Electronic Structure of Si-Segregated θ′/Al Interface Systems in Al-Cu Alloys
Coatings · 2024
Jiang Lu, Zhihao Zhao, Gaosong Wang
Read original paper ↗ ·Two-dimensional XYN3 (X=V, Nb, Ta; Y=Si, Ge): Promising optoelectronic materials in photovoltaic photodetectors
Surfaces and Interfaces · 2024
Zhou Cui, Chen Yang Huang, Yadong Yu, Rui Xiong, Cuilian Wen, Baisheng Sa
Read original paper ↗ ·Photoconductivity and Photovoltaic Effect Strengthened via Microstructural Cotuning in Ferroelectrics: Intuitively Assessed by Macroscopic Transparency
ACS Applied Materials & Interfaces · 2024
Xiao Wu, Peng Wang, Xingan Jiang, Shuyao Cao, Jinfeng Lin, Rui Xiong, Zheng Zhenhuan, Min Tian Gao, Chunlin Zhao, Tengfei Lin, Cong Lin, Baisheng Sa
Read original paper ↗ ·Machine Learning Approaches in Advancing Perovskite Solar Cells Research
Advanced Theory and Simulations · 2024
Subham Subba, Pratika Rai, Suman Chatterjee
Read original paper ↗ ·Construction and application of materials database under data-driven research paradigm
Chinese Science Bulletin (Chinese Version) · 2024
Junjie Feng, Kun Zhou, Muchen Li, Xinjiang Wang, Lijun Zhang
Read original paper ↗ ·Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions
Computational Materials Science · 2024
Erpeng Wang, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van der Waals heterostructures
Materials Genome Engineering Advances · 2024
Yudong Shi, Yinggan Zhang, Jiansen Wen, Zhou Cui, Jianhui Chen, Xiaochun Huang, Cuilian Wen, Baisheng Sa, Zhimei Sun
Read original paper ↗ ·Sabatier Optimal of Mn‐N4 Single Atom Catalysts for Selective Oxidative Desulfurization
Angewandte Chemie · 2024
Hanfeng Ye, Wandong Xing, Fei Zhao, Jiali Wang, Can Yang, Yidong Hou, Jinshui Zhang, Jimmy C. Yu, Xinchen Wang
Read original paper ↗ ·Sabatier Optimal of Mn‐N4 Single Atom Catalysts for Selective Oxidative Desulfurization
Angewandte Chemie International Edition · 2024
Hanfeng Ye, Wandong Xing, Fei Zhao, Jiali Wang, Can Yang, Yidong Hou, Jinshui Zhang, Jimmy C. Yu, Xinchen Wang
Read original paper ↗ ·AI4Materials: Transforming the landscape of materials science and enigneering
Review of Materials Research · 2025
Xue Feng Jiang, Dezhen Xue, Yang Bai, William Yi Wang, Jianjun Liu, Mingli Yang, Yanjing Su
Read original paper ↗ ·Chalcogenide phase-change materials: unveiling new horizons with big data and machine learning
Journal of Materials Chemistry C · 2025
Xuanguang Zhang, Kaiqi Li, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect
Transactions of Materials Research · 2025
Yinggan Zhang, Zhou Cui, Baisheng Sa, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Phonon softening enhanced superconductivity in the YTiSi electride under pressure
Journal of Materials Chemistry C · 2025
Zihao Xu, Jiaxiang Li, Pengfei Liu, Rui Xiong, Zhou Cui, Cuilian Wen, Bao-Tian Wang, Baisheng Sa
Read original paper ↗ ·Thermoelectric cooling and low-temperature power generation in n-type PbTe enabled by band flattening and entropy engineering
Chemical Engineering Journal · 2025
Qian Deng, Jiansen Wen, Xiang An, Yin Xie, Jiaxing Luo, Zhilong Zhao, Baisheng Sa, Hongliang Dong, Ran Ang
Read original paper ↗ ·Two-dimensional Si 2 Te 2 monolayers and Si 2 Te 2 /Sb 2 Te 3 van der Waals heterostructures: promising infrared photodetector materials
Journal of Materials Chemistry C · 2025
Hao Chen, Zhou Cui, Rui Xiong, Huiwen Yu, Jiaxiang Li, Jiansen Wen, Xiaochun Huang, Cuilian Wen, Baisheng Sa
Read original paper ↗ ·Vacancy induced dissociation of hydrogenized CO 2 for promoted CH 4 production in MBenes
Journal of Materials Chemistry A · 2025
Tianyang Chen, Ya Gao, Zhonglu Guo, Erpeng Wang, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components
npj Materials Degradation · 2025
Ankit Roy, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Ram Devanathan, Ayoub Soulami
Read original paper ↗ ·Knowledge-guided large language model for material science
Review of Materials Research · 2025
Guanjie Wang, Jingjing Hu, Jian Xin Zhou, Sen Liu, Qi Li, Zhimei Sun
Read original paper ↗ ·Theoretical advances in bilayer van der Waals magnetic materials
Chinese Science Bulletin (Chinese Version) · 2025
Tong Zhao, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Fully automated high-throughput computer-based catalytic material screening framework and its application on the new-generation Tianhe supercomputer
Computational Materials Science · 2025
Can Leng, Xuguang Chen, Jie Liu, Chunye Gong, Bo Yang, Zhuo Tang, Wangdong Yang, Wei‐Qing Huang, Yi‐Ge Zhou, Mengxia Mo, Kenli Li, Keqin Li, Keqin Li, Keqin Li
Read original paper ↗ ·Thermal Transport of GeTe/Sb2Te3 Superlattice by Large-Scale Molecular Dynamics with Machine-Learned Potential
The Journal of Physical Chemistry C · 2025
Bing Wang, Kaiqi Li, Weimin Zhang, Yuqi Sun, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Applications of density functional theory and machine learning in nanomaterials: A review
Next Materials · 2025
Nangamso Nathaniel Nyangiwe
Read original paper ↗ ·Graph Attention Neural Networks for Interpretable and Generalizable Prediction of Janus III–Vi Van Der Waals Heterostructures
Advanced Intelligent Discovery · 2025
Yudong Shi, Zhao Zheng, Yinggan Zhang, Zhou Cui, Peng Lin, Cuilian Wen, Baisheng Sa, Zhimei Sun
Read original paper ↗ ·Deep generative model for the inverse design of Van der Waals heterostructures
Scientific Reports · 2025
Shikun Gao, Qinyuan Huang, Chen Huang, Li Cheng, Kaihao Liu, Baisheng Sa, Yadong Yu, Dezhen Xue, Zhe Liu, Mengyan Dai
Read original paper ↗ ·The Necessity of Dynamic Workflow Managers for Advancing Self‐Driving Labs and Optimizers
Advanced Intelligent Discovery · 2025
Simon Krarup Steensen, Patrick W. V. Butler, Jesper R. Pedersen, Nis Fisker‐Bødker, Tejs Vegge, Jin Hyun Chang, Ivano E. Castelli
Read original paper ↗ ·Strain-independent negative Poisson's ratio in layered transition metal borides
Physical review. B./Physical review. B · 2025
Haojie Hu, Qiong Peng, Junfei Ding, Jian Xin Zhou, Xiaosi Qi, Zhimei Sun
Read original paper ↗ ·Design and characterization of AgC nanocomposite frameworks in porous silicon anodes for high-performance solid-state batteries
Chemical Engineering Journal · 2025
Baoguo Zhang, Lin Wu, Xiaoyu Yang, Jingwang Li, Zefeng Yuan, Zihao Dang, Rongsheng Chen, Ying Liu, Ya Nan Hu
Read original paper ↗ ·Density of States Prediction by a Metric-Optimized Equivariant Graph Neural Network
Chemistry of Materials · 2025
Jiayang Xie, Zhihao Zhang, Xiaoming Cao
Read original paper ↗ ·ProME: An integrated computational platform for material properties at extremes and its application in multicomponent alloy design
Materials Genome Engineering Advances · 2025
Xingyu Gao, William Yi Wang, Xin Chen, Xiaoyu Chong, Jiawei Xian, Fuyang Tian, Lifang Wang, Huajie Chen, Yu Liu, Houbing Huang, Haifeng Song
Read original paper ↗ ·Hydrogen bonding-driven Ohmic contact in Sc2CT2 (T=H, F, OH) based field-effect transistors
APL Electronic Devices · 2025
Jiaxiang Li, Zhipeng Xu, Yu Shu, Yinggan Zhang, Zhou Cui, Jiansen Wen, Cuilian Wen, Bo Wu, Baisheng Sa
Read original paper ↗ ·Self-assembly hierarchical MXene/bacterial cellulose composite films with accelerated surface charge transfer for highly efficient solar-driven water evaporation
Separation and Purification Technology · 2025
Xiong Li, Haonan Zhao, Jie Shen, Cuilian Wen, Lijin Luo, Xinyi Wang, Rongtao Zheng, Su Huang, Cong Lin, Baisheng Sa
Read original paper ↗ ·Multiscale Simulation Drives the Rational Design of Lithium‐Sulfur Batteries
Advanced Sustainable Systems · 2025
Ruiqing Ye, Li Wang, Fengmin Jin, Quan‐Hong Yang, Wei Zhong Lv
Read original paper ↗ ·Ultralow Contact Resistance in Two-Dimensional Semiconductor Transistors Approaching the Quantum Limit
Journal of the American Chemical Society · 2025
Yu Shu, Naihua Miao, Siyu Han, Jian Xin Zhou, Stephen R. Elliott, Zhimei Sun
Read original paper ↗ ·Carbon-coated porous copper-loaded SiOx architecture for high-performance and volume-stable anode design in lithium-ion batteries
Journal of Power Sources · 2025
Baoguo Zhang, Lin Wu, Ming Tang, Xiaoyu Yang, Rongsheng Chen, Ying Liu, Ya Nan Hu, Hailiang Fang
Read original paper ↗ ·Convergence of Computational Materials Science and AI for Next-Generation Energy Storage Materials
Journal of Electronic Materials · 2025
Xuexue Pan, Yuanlin Xie, Chujun Li, Yangyang He, Yitong Zhang, Yilin Wang, Zhichun Li, Peiyu Peng, Jun Wang
Read original paper ↗ ·Theoretically designing polar van der Waals heterostructures for photocatalytic overall water splitting
Physical Chemistry Chemical Physics · 2025
Siwei Lin, Jie Shen, Rui Xiong, Yinggan Zhang, Libin Chen, Cuilian Wen, Baisheng Sa
Read original paper ↗ ·High-throughput database construction and screening for doped In 2 O 3 transparent conducting oxides
Journal of Materials Chemistry C · 2026
Ke Zhang, Fei Liao, Guohui Jiang, Jinshui Zhang, Baisheng Sa
Read original paper ↗ ·Electronegativity‐Driven Frontier Orbital Engineering in B‐Ti Diatomic Synergy Enables Selective Li 2 C 2 O 4 Conversion in Li‐CO 2 Batteries
Rare Metals · 2026
Qiong Peng, Tingting Luo, Man Zhu, Zixuan Tian, Zeyou Zhou, Yanli Chen, Yunpeng Qu, Xiaosi Qi, Zhimei Sun
Read original paper ↗ ·Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows
Journal of Materiomics · 2026
Bing He, Zhou Jiang, Kaixuan Wang, Qisen Wang, Zhicong Lai, Yueyu Zhang, Maxim Avdeev, Siqi Shi
Read original paper ↗ ·A comprehensive review of machine learning for superalloys: from data-driven prediction to intelligent design
Progress in Natural Science Materials International · 2026
Linlin Sun, Jie Xiong, Qingshuang Ma, Chenghao Pei, Huijun Li, Qiuzhi Gao
Read original paper ↗ ·Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
npj Computational Materials · 2026
Xing WANG, Edan Bainglass, Miki Bonacci, Andres Ortega‐Guerrero, Lorenzo Bastonero, Marnik Bercx, Pietro Bonfà, R. De Renzi, Dou Du, Peter N. O. Gillespie, Michael A. Hernandez Bertran, Daniel Hollas, Sebastiaan P. Huber, Elisa Molinari, Ifeanyi John Onuorah, Nataliya Paulish, Deborah Prezzi, Junfeng Qiao, Timo Reents, Christopher J. Sewell, Iurii Timrov, Aliaksandr V. Yakutovich, Jusong Yu, Nicola Marzari, Carlo Antonio Pignedoli, Giovanni Pizzi
Read original paper ↗ ·Nonvolatile electrically controlled spin valve via homojunction engineering
Physical review. B./Physical review. B · 2026
Yinggan Zhang, Baisheng Sa, Jian Xin Zhou, Zhimei Sun
Read original paper ↗ ·Accelerated Discovery of Multifunctional K 0.5 Na 0.5 NbO 3 ‐Based Ceramics via Integrated High‐Throughput Computation and Machine Learning
Materials Genome Engineering Advances · 2026
Yudong Shi, Ting Li, Xiangfu Zeng, Haoqing Huang, Rui Xiong, Baisheng Sa, Peng Lin, Cuilian Wen, Xiao Wu, Zhimei Sun
Read original paper ↗ ·Tuning the electronic structure of sol-gel derived SnO2 via aluminum doping for all-glass laser-encapsulated perovskite photovoltaic
Solar Energy Materials and Solar Cells · 2026
Hao Xiong, Ping Li, Jiansen Wen, Xinchang Zeng, Jingxin Chen, Linqin Jiang, Bo Wu, Baisheng Sa, Lingyan Lin, Yu Qiu
Read original paper ↗ ·Ru-Hf d-electron complementation on hexagonal HfBO MBene for multifunctional CO2 conversion
Computational and Theoretical Chemistry · 2026
Mengmeng Yang, Dan Zhang, Wenqing Zhang, Zuojun Yang, Xiaosi Qi, Qiong Peng
Read original paper ↗ ·Hydrogen bond engineering for defect passivation and performance enhancement in the one-dimensional copper-based perovskite-like halide
Journal of Colloid and Interface Science · 2026
Jiansen Wen, Sencan Chen, Linqin Jiang, Ping Li, Hao Xiong, Baisheng Sa, Jiansheng Li, Lingyan Lin, Yu Qiu
Read original paper ↗ ·Fast formation to reinforce lithium-rich cathodes
Nature · 2026
Mengjian Fan, Jiantao Li, Guiyang Gao, Benli Jiang, Longlong Fan, Q P Yuan, Yinggan Zhang, Hongfei Zheng, Saichao Li, Liang Lin, Zonghai Chen, Yang Ren, Liu Y, Wei He, Gaosheng Chen, Baisheng Sa, L S Wang, Jie Lin, Dong‐Liang Peng, Qingshui Xie
Read original paper ↗ ·