Xinyi Wang, Kaushik Kudtarkar, Wenjing Wu, Yunjo Jeong, Yuxuan Cosmi Lin, Xiaofeng Qian, Junichiro Kono, Shengxi Huang, and Shoufeng Lan. Hot biexcitons driven by extreme optical confinement. arXiv Preprint, arXiv:2605.08041 (2026).

Hongze Gao, Da Zhou, Nguyen Tuan Hung, Chengdong Wang, Zifan Wang, Ruiqi Lu, Yuxuan Cosmi Lin, Jun Cao, Michael Geiwitz, Gabriel Natale, Kenneth S Burch, Xiaofeng Qian, Riichiro Saito, Mauricio Terrone, and Xi Ling. Suppression of Metallic Transport in Nitrogen-rich Two-Dimensional Transition Metal Nitrides. arXiv Preprint, arXiv:2603.24873 (2026).

Haiyang Yu, Yuchao Lin, Xuan Zhang, Xiaofeng Qian, and Shuiwang Ji. Efficient Prediction of SO(3)-Equivariant Hamiltonian Matrices via SO(2) Local Frames. International Conference on Machine Learning (ICML) (2026). [arXiv Preprint:2506.09398]

Sai Prakash Maddineni, Yujian Huang, Kausar Khawaja, Kenna Ashen, Kaiji Zhao, Deepak V Pillai, Lin Li, Yufeng Zheng, Michael A Susner, Xiaofeng Qian, Daphne Chen, and Feng Yan. Intrinsic Nonlinearity Modulation in Two-Dimensional (Cu,Ag)InP2S6 for Selectorless Nonvolatile Memory Array. ACS Applied Materials & Interfaces 18, 16736–16748 (2026).

Cong Fu, Yuchao Lin, Zachary Krueger, Haiyang Yu, Maho Nakata, Jianwen Xie, Emine Kucukbenli, Xiaofeng Qian, and Shuiwang Ji. Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials. Transactions on Machine Learning Research (2026). [arXiv Preprint:2507.00407].

Keqiang Yan, Montgomery Bohde, Andrii Kryvenko, Ziyu Xiang, Kaiji Zhao, Siya Zhu, Saagar Kolachina, Doğuhan Sarıtürk, Jianwen Xie, Raymundo Arroyave, Xiaoning Qian, Xiaofeng Qian, and Shuiwang Ji. Learning Materials Interatomic Potentials via Hybrid Invariant-Equivariant Architectures. Transactions on Machine Learning Research (2026). [arXiv Preprint:2503.05771]

• • • Code:  https://github.com/divelab/AIRS/tree/main/OpenMat/HIENet

John Ponis, Kenna Ashen, Sarbajeet Chakraborty, George Agbeworvi, Michelle A. Smeaton, Chengdong Wang, Amanda Jessel, Douglas H. Fabini, Fanni Juranyi, Diana Quintero-Castro, Nick A. Shepelin, Dariusz Jakub Gawryluk, Katherine L. Jungjohann, Shruti Hariyani, Xiaofeng Qian, and Sarbajit Banerjee. Alkali-Metal Interlocking of 2D V4O10 Sheets Defines Discretized Interlayer Shear Relationships. Journal of the American Chemical Society 148, 8174–8189 (2026).

Xuan Zhang, Haiyang Yu, Chengdong Wang, Jacob Helwig, Shuiwang Ji, and Xiaofeng Qian. Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory. The Fourteenth International Conference on Learning Representations (ICLR) (2026).

John Ponis, Shruti Hariyani, George Agbeworvi, Sarbajeet Chakraborty, Victor Balcorta, James Pérez-Vázquez, Benjamin L. Rogers, Yu-Hsiang Chiang, Amanda Jessel, Timothy D. Brown, R. Stanley Williams, Matt Pharr, Xiaofeng Qian, and Sarbajit Banerjee. Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation. Chemical Reviews 125, 10657–10764 (2025).

Ziyu Xiang, Kenna Ashen, Xiaofeng Qian, and Xiaoning Qian. Graph-based Symbolic Regression with Invariance and Constraint Encoding. Advances in Neural Information Processing Systems (NeurIPS 2025) 38, 6882--6914 (2025).

Yuchao Lin, Cong Fu, Zachary Krueger, Haiyang Yu, Maho Nakata, Jianwen Xie, Emine Kucukbenli, Xiaofeng Qian, and Shuiwang Ji. Tensor Decomposition Networks for Fast Machine Learning Interatomic Potential Computations. Advances in Neural Information Processing Systems (NeurIPS 2025) 38, 88471--88495 (2025). [arXiv Preprint:2507.01131]

Lianhao Zhou, Hongyi Ling, Cong Fu, Yepeng Huang, Michael Sun, Wendi Yu, Xiaoxuan Wang, Xiner Li, Xingyu Su, Junkai Zhang, Xiusi Chen, Chenxing Liang, Xiaofeng Qian, Heng Ji, Wei Wang, Marinka Zitnik, and Shuiwang Ji. Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics. arXiv Preprint:2510.09901 (2025). 

Cong Fu, Yuchao Lin, Zachary Krueger, Wendi Yu, Xiaoning Qian, Byung-Jun Yoon, Raymundo Arróyave, Xiaofeng Qian, Toshiyuki Maeda, Maho Nakata, and Shuiwang Ji. A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials. arXiv Preprint:2506.23008 (2025).

Lianhao Zhou, Hongyi Ling, Keqiang Yan, Kaiji Zhao, Xiaoning Qian, Raymundo Arróyave, Xiaofeng Qian, and Shuiwang Ji. Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists. Transactions on Machine Learning Research (2026). [arXiv Preprint:2505.05616]

Jian Tang, Thomas Siyuan Ding, Chengdong Wang, Ning Mao, Vsevolod Belosevich, Yang Zhang, Xiaofeng Qian, and Qiong Ma. Quantum spin Hall effects in van der Waals materials. Advanced Quantum Technologies 8, e00327 (2025). [arXiv Preprint:2505.18335]

Xinyan Li, Kenna Ashen, Chuqiao Shi, Nannan Mao, Saagar Kolachina, Kaiwen Yang, Tianyi Zhang, Sajid Husain, Ramamoorthy Ramesh, Jing Kong, Xiaofeng Qian, and Yimo Han. Revealing atomic-scale switching pathways in van der Waals ferroelectrics. Science Advances 11, eadw3295 (2025).

Wenjing Wu, Alex Strasser, Zhongqi Xiu, Kinfung Ngan, Thi D. Hoang, Song Liu, Hangzheng Shen, Luke Nemetz Holtzman, James H. Edgar, James C. Hone, Vasili Perebeinos, Shuo Sun, Junichiro Kono, Xiaofeng Qian, and Shengxi Huang. Ultrahigh-Purity Single-Photon Emission from 2D WSe2 via Effective Suppression of Classical Emission. Nano Letters 25, 11226–11233 (2025).

Yangchen He, Alex Strasser, Nicholas Hagopian, Brenna Bierman, Hongrui Ma, Carter Fox, Zizhong Li, Nicholas Pederson, Takashi Taniguchi, Kenji Watanabe, Jun Xiao, Ying Wang, Paul M. Voyles, Xiaofeng Qian, and Daniel A. Rhodes. Evidence for Topological States and a Lifshitz Transition in Metastable 2M-WSe2. Advanced Functional Materials 35, 2420356 (2025).

Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Alex Strasser, Haiyang Yu, YuQing Xie, Xiang Fu, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik Bekkers, Michael Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess Smidt, and Shuiwang Ji. Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems. Foundations and Trends in Machine Learning 18, 385-912 (2025). [arXiv Preprint:2307.08423]

Al Amin, Kaiji Zhao, Kausar Khawaja, Yizhao Wang, Deepak V. Pillai, Yufeng Zheng, Lin Li, Xiaofeng Qian, and Feng Yan. Rapid Thermal Selenization Enhanced Efficiency in Sb2Se3 Thin Film Solar Cells with Superstrate Configuration. ACS Applied Materials & Interfaces 17, 13814–13823 (2025).

John Ponis, Nicholas Jerla, George Agbeworvi, Saul Perez-Beltran, Nitin Kumar, Kenna Ashen, Jialu Li, Edrick Wang, Michelle A. Smeaton, Fatme Jardali, Sarbajeet Chakraborty, Patrick J. Shamberger, Katherine L. Jungjohann, Conan Weiland, Cherno Jaye, Lu Ma, Daniel Fischer, Jinghua Guo, G. Sambandamurthy, Xiaofeng Qian, and Sarbajit Banerjee. Atomistic Origins of Conductance Switching in an ε-Cu0.9V2O5 Neuromorphic Single Crystal Oscillator. Journal of the American Chemical Society 146, 34536–34550 (2024).

Keqiang Yan, Xiner Li, Hongyi Ling, Kenna Ashen, Carl Edwards, Raymundo Arroyave, Marinka Zitnik, Heng Ji, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji. Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation. Advances in Neural Information Processing Systems (NeurIPS 2024), 125050--125072 (2024).

• • • Code:  https://github.com/divelab/AIRS/tree/main/OpenMat/Mat2Seq

Zizhong Li, Apoorv Jindal, Alex Strasser, Yangchen He, Wenkai Zheng, David Graf, Takashi Taniguchi, Kenji Watanabe, Luis Balicas, Cory R. Dean, Xiaofeng Qian, Abhay N. Pasupathy, and Daniel A. Rhodes. Twofold Anisotropic Superconductivity in Bilayer Td-MoTe2. Physical Review Letters 133, 216002 (2024).  arXiv preprint, arXiv:2409.09308. 

Keqiang Yan, Alexandra Saxton, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji. A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction. Proceedings of the 41st International Conference on Machine Learning (PMLR) 235, 55797--55813 (2024).

• • • Code:  https://github.com/divelab/AIRS/tree/main/OpenMat/GMTNet

Kyung Seok Woo, Alan Zhang, Allison Arabelo, Timothy D Brown, Minseong Park, A Alec Talin, Elliot J Fuller, Ravindra Singh Bisht, Xiaofeng Qian, Raymundo Arroyave, Shriram Ramanathan, Luke Thomas, R Stanley Williams, and Suhas Kumar. True random number generation using the spin crossover in LaCoO3. Nature Communications 15, 4656 (2024).

Al Amin, Xiaomeng Duan, Kaiji Zhao, Kausar Khawaja, Wenjun Xiang, Xiaofeng Qian, and Feng Yan. Solution‐Processed Sb2(S,Se)3 Seed‐Assisted Sb2Se3 Thin Film Growth for High Efficiency Solar Cell. Solar RRL 8, 2400151 (2024).

Jian Tang, Thomas Siyuan Ding, Hongyu Chen, Anyuan Gao, Tiema Qian, Zumeng Huang, Zhe Sun, Xin Han, Alex Strasser, Jiangxu Li, Michael Geiwitz, Mohamed Shehabeldin, Vsevolod Belosevich, Zihan Wang, Yiping Wang, Kenji Watanabe, Takashi Taniguchi, David C. Bell, Ziqiang Wang, Liang Fu, Yang Zhang, Xiaofeng Qian, Kenneth S. Burch, Youguo Shi, Ni Ni, Guoqing Chang, Su-Yang Xu, and Qiong Ma. Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe4. Nature 628, 515–521 (2024).

• • • Phys.org News: https://phys.org/news/2024-04-dual-topological-phases-intrinsic-monolayer.html

    • Our theoretical prediction: Junwei Liu, Hua Wang, Chen Fang, Liang Fu, and Xiaofeng Qian. Van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides. Nano Letters 17, 467-475 (2017). arXiv Preprint:1605.03903

Keqiang Yan, Cong Fu, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji. Complete and Efficient Graph Transformers for Crystal Material Property Prediction. The Twelfth International Conference on Learning Representations (ICLR) (2024).

• • • Code:  https://github.com/divelab/AIRS/tree/main/OpenMat/ComFormer

Jia Liang, Qing Ai, Xiewen Wen, Xiuyu Tang, Tianshu Zhai, Rui Xu, Xiang Zhang, Qiyi Fang, Christine Nguyen, Yifeng Liu, Hanyu Zhu, Tanguy Terlier, Gary P. Wiederrecht, Pulickel M. Ajayan, Xiaofeng Qian, and Jun Lou. Strong interlayer coupling and long-lived interlayer excitons in two-dimensional perovskite derivatives and transition metal dichalcogenides van der Waals heterostructure. Materials Today 74, 77–84 (2024).

Chuqiao Shi, Nannan Mao, Kena Zhang, Tianyi Zhang, Ming-Hui Chiu, Kenna Ashen, Bo Wang, Xiuyu Tang, Galio Guo, Shiming Lei, Longqing Chen, Ye Cao, Xiaofeng Qian, Jing Kong, and Yimo Han. Domain-dependent strain and stacking in two-dimensional van der Waals ferroelectrics. Nature Communications 14, 7168 (2023).

Xiaoning Qian, Byung-Jun Yoon, Raymundo Arróyave, Xiaofeng Qian, and Edward R. Dougherty. Knowledge-driven learning, optimization, and experimental design under uncertainty for materials discovery. Cell Patterns 4, 100863 (2023).

Haiyang Yu, Meng Liu, Youzhi Luo, Alex Strasser, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji. QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules. Advances in Neural Information Processing Systems (NeurIPS 2023), Datasets and Benchmarks Track, 40487--40503 (2023). arXiv Preprint:2306.09549 (2023)

• • • Code and Dataset:  https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench/QH9

Haiyang Yu, Zhao Xu, Xiaofeng Qian, Xiaoning Qian, and Shuiwang Ji. Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian. Proceedings of the 40th International Conference on Machine Learning, PMLR 202, 40412-40424 (2023). arXiv Preprint:2306.04922 (2023)

• • • Code:  https://github.com/divelab/AIRS/tree/main/OpenDFT/QHNet

Nannan Mao, Yue Luo, Ming-Hui Chiu, Chuqiao Shi, Xiang Ji, Tymofii S. Pieshkov, Yuxuan Lin, Hao-Lin Tang, Austin J. Akey, Jules A. Gardener, Ji-Hoon Park, Vincent Tung, Xi Ling, Xiaofeng Qian, William L. Wilson, Yimo Han, William A. Tisdale, and Jing Kong. Giant Nonlinear Optical Response via Coherent Stacking of In-Plane Ferroelectric Layers. Advanced Materials 35, 2210894 (2023).

Duan Luo, Baiyu Zhang, Edbert J. Sie, Clara M. Nyby, Qingyuan Fan, Xiaozhe Shen, Alexander H. Reid, Matthias C. Hoffmann, Stephen Weathersby, Jianguo Wen, Xiaofeng Qian, Xijie Wang, and Aaron M. Lindenberg. Ultrafast Optomechanical Strain in Layered GeS. Nano Letters 23, 2287–2294 (2023).

Ning Yang, Yuxuan Cosmi Lin, Chih-Piao Chuu, M Saifur Rahman, Tong Wu, Ang-Sheng Chou, Hung-Yu Chen, Wei-Yen Woon, Szuya Sandy Liao, Shengxi Huang, Xiaofeng Qian, Jing Guo, Iuliana Radu, H-S Philip Wong, and Han Wang. Ab Initio Computational Screening and Performance Assessment of van der Waals and Semimetallic Contacts to Monolayer WSe2 P-Type Field-Effect Transistors. IEEE Transactions on Electron Devices 70, 2090-2097 (2023).

Ning Yang, Yuxuan Cosmi Lin, Chih-Piao Chuu, Saifur Rahman, Tong Wu, Ang-Sheng Chou, San-Lin Liew, Kohei Fujiwara, Hung-Yu Chen, Junya Ikeda, Atsushi Tsukazaki, Duen-Huei Hou, Wei-Yen Woon, Szuya Liao, Shengxi Huang, Xiaofeng Qian, Jing Guo, Iuliana Radu, H-S Philip Wong, and Han Wang. Computational Screening and Multiscale Simulation of Barrier-Free Contacts for 2D Semiconductor pFETs. 2022 International Electron Devices Meeting (IEDM), San Francisco, CA, USA, 28.1.1-28.1.4 (2022).

Xuezhi Ma, Kaushik Kudtarkar, Yixin Chen, Preston Cunha, Yuan Ma, Kenji Watanabe, Takashi Taniguchi, Xiaofeng Qian, M Cynthia Hipwell, Zi Jing Wong, and Shoufeng Lan. Coherent momentum control of forbidden excitons. Nature Communications 13, 6916 (2022). arXiv Preprint:2110.09639

Hua Wang, Xiuyu Tang, Haowei Xu, Ju Li, and Xiaofeng Qian. Generalized Wilson loop method for nonlinear light-matter interaction. npj Quantum Materials 7, 61 (2022). arXiv Preprint:2206.04560

Daniel Willhelm, Nathan Wilson, Raymundo Arroyave, Xiaoning Qian, Tahir Cagin, Ruth Pachter, and Xiaofeng Qian. Predicting Van der Waals Heterostructures by a Combined Machine Learning and Density Functional Theory Approach. ACS Applied Materials & Interfaces 14, 25907–25919 (2022).

Alex Strasser, Hua Wang, and Xiaofeng Qian. Nonlinear Optical and Photocurrent Responses in Janus MoSSe Monolayer and MoS2–MoSSe van der Waals Heterostructure. Nano Letters 22, 4145–4152 (2022).

Baiyu Zhang, Christopher Wheatley, Peng Chen, Xiaofeng Qian, and Michael Demkowicz. Shear strain alters the structure and migration mechanism of self-interstitial atoms in copper. Physical Review Materials 6, 053605 (2022).

Parker Schofield, Erick J. Braham, Baiyu Zhang, Justin L. Andrews, Hayley K. Drozdick, Dexin Zhao, Wasif Zaheer, Rebeca M. Gurrola, Kelvin Xie, Patrick J. Shamberger, Xiaofeng Qian, and Sarbajit Banerjee. Decoupling the metal–insulator transition temperature and hysteresis of VO2 using Ge alloying and oxygen vacancies. Chemical Communications 58, 6586-6589 (2022).

Nathan Wilson, Daniel Willhelm, Xiaoning Qian, Raymundo Arróyave, and Xiaofeng Qian. Batch active learning for accelerating the development of interatomic potentials. Computational Materials Science 208, 111330 (2022).

Baiyu Zhang and Xiaofeng Qian. Competing Superior Electronic Structure and Complex Defect Chemistry in Quasi-One-Dimensional Antimony Chalcogenide Photovoltaic Absorbers. ACS Applied Energy Materials 5, 492-502 (2022).

Joseph V. Handy, Justin L. Andrews, Baiyu Zhang, Doyun Kim, Nattamai Bhuvanesh, Qing Tu, Xiaofeng Qian, and Sarbajit Banerjee. Topochemical stabilization and single-crystal transformations of a metastable 2D γ’-V2O5 intercalation cathode. Cell Reports Physical Science 3, 100712 (2022).

Hexin Bai, Peng Chu, Jeng-Yuan Tsai, Nathan Wilson, Xiaofeng Qian, Qimin Yan, and Haibin Ling. Graph neural network for Hamiltonian-based material property prediction. Neural Computing and Applications 34, 4625–4632 (2022).

Zhuoliang Ni, Amanda V. Haglund, Hua Wang, Bing Xu, Christian Bernhard, David G. Mandrus, Xiaofeng Qian, Eugene J. Mele, Charles L. Kane, and Liang Wu. Imaging the Néel vector switching in the monolayer antiferromagnet MnPSe3 with strain-controlled Ising order. Nature Nanotechnology 16, 782–787 (2021). 

• • • UPenn News: Insights into new 'dials' for controlling a material's magnetism

Wenbin Li, Xiaofeng Qian, and Ju Li. Phase transitions in 2D materials. Nature Reviews Materials 6, 829–846 (2021).

Daniel A. Rhodes, Apoorv Jindal, Noah F. Q. Yuan, Younghun Jung, Abhinandan Antony, Hua Wang, Bumho Kim, Yu-che Chiu, Takashi Taniguchi, Kenji Watanabe, Katayun Barmak, Luis Balicas, Cory R. Dean, Xiaofeng Qian, Liang Fu, Abhay N. Pasupathy, and James Hone. Enhanced Superconductivity in Monolayer Td-MoTe2. Nano Letters 21, 2505–2511 (2021). arXiv Preprint:2102.01793

Shuyuan Huyan, Yanfeng Lyu, Hua Wang, Liangzi Deng, Zheng Wu, Bing Lv, Kui Zhao, Fei Tian, Guanhui Gao, Rui-Zhe Liu, Xiaojing Ma, Zhongjia Tang, Melissa Gooch, Shuo Chen, Zhifeng Ren, Xiaofeng Qian, and Ching-Wu Chu. Interfacial Superconductivity Achieved in Parent AEFe2As2 (AE = Ca, Sr, Ba) by a Simple and Realistic Annealing Route. Nano Letters 21, 2191-2198 (2021).

Ziyu Xiang, Mingzhou Fan, Guillermo Vázquez Tovar, William Trehern, Byung-Jun Yoon, Xiaofeng Qian, Raymundo Arróyave, and Xiaoning Qian. Physics-constrained Automatic Feature Engineering for Predictive Modeling in Materials Science. Proceedings of the AAAI Conference on Artificial Intelligence 35, 10414-10421 (2021).

Aikaterini Flessa Savvidou, Judith K. Clark, Hua Wang, Kaya Wei, Eun Sang Choi, Shirin Mozaffari, Xiaofeng Qian, Michael Shatruk, and Luis Balicas. Complex Dirac-like Electronic Structure in Atomic Site-Ordered Rh3In3.4Ge3.6. Chemistry of Materials 33, 1218–1227 (2021). arXiv Preprint:2102.01793

Xing-Yu Ma, Hou-Yi Lyu, Kuan-Rong Hao, Yi-Ming Zhao, Xiaofeng Qian, Qing-Bo Yan, and Gang Su. Large family of two-dimensional ferroelectric metals discovered via machine learning. Science Bulletin 66, 233-242 (2021).

Diana Al Husseini, Yashaswini Karanth, Junchao Zhou, Daniel Willhelm, Xiaofeng Qian, Ricardo Gutierrez-Osuna, Gerard L. Coté, Pao Tai Lin, and Svetlana A. Sukhishvili. Surface Functionalization Utilizing Mesoporous Silica Nanoparticles for Enhanced Evanescent-Field Mid-Infrared Waveguide Gas Sensing. Coatings 11, 118 (2021).

Hua Wang and Xiaofeng Qian. Electrically and magnetically switchable nonlinear photocurrent in РТ-symmetric magnetic topological quantum materials. npj Computational Materials 6, 199 (2020). arXiv Preprint:2006.13573

Jia Liang, Qiyi Fang, Hua Wang, Rui Xu, Shuai Jia, Yuxuan Guan, Qing Ai, Guanhui Gao, Hua Guo, Kaijun Shen, Xiewen Wen, Tanguy Terlier, Gary P. Wiederrecht, Xiaofeng Qian, Hanyu Zhu, and Jun Lou. Perovskite‐Derivative Valleytronics. Advanced Materials 32, 2004111 (2020). 

• • • Texas A&M News: Rice and Texas A&M research collaboration uncovers new material for valleytronics applications

Diana Al Husseini, Junchao Zhou, Daniel Willhelm, Trevor Hastings, Gregory S. Day, Hong-Cai Zhou, Gerard L. Cote, Xiaofeng Qian, Ricardo Gutierrez-Osuna, Pao Tai Lin, and Svetlana A. Sukhishvili. All-nanoparticle layer-by-layer coatings for Mid-IR on-chip gas sensing. Chemical Communications 56, 14283-14286 (2020).

Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, and Francesca Tavazza. The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design. npj Computational Materials 6, 173 (2020). arXiv Preprint:2007.01831

Diane G. Sellers, Erick J. Braham, Ruben Villarreal, Baiyu Zhang, Abhishek Parija, Timothy D. Brown, Theodore E. G. Alivio, Heidi Clarke, Luis R. De Jesus, Lucia Zuin, David Prendergast, Xiaofeng Qian, Raymundo Arróyave, Patrick J. Shamberger, and Sarbajit Banerjee. Atomic Hourglass and Thermometer Based on Diffusion of a Mobile Dopant in VO2. Journal of the American Chemical Society 142, 15513–15526 (2020). 

• • • Texas A&M News: Chameleon-like material spiked with boron comes closer to mimicking brain cells

Kunyan Zhang, Yunfan Guo, Qingqing Ji, Ang-Yu Lu, Cong Su, Hua Wang, Alexander A. Puretzky, David B. Geohegan, Xiaofeng Qian, Shiang Fang, Efthimios Kaxiras, Jing Kong, and Shengxi Huang. Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe. Journal of the American Chemical Society 142, 17499–17507 (2020).

Hua Wang, Jingshan Qi, and Xiaofeng Qian. Electrically tunable high Curie temperature two-dimensional ferromagnetism in van der Waals layered crystals. Applied Physics Letters 117, 083102 (2020). arXiv Preprint:1811.02674

Ziye Zhu, Baiyu Zhang, Xiaofang Chen, Xiaofeng Qian, and Jingshan Qi. Electric Field Control of Molecular Magnetic State by Two Dimensional Ferroelectric Heterostructure Engineering. Applied Physics Letters 117, 082902 (2020).

Jun Xiao, Ying Wang, Hua Wang, C. D. Pemmaraju, Siqi Wang, Philipp Muscher, Edbert J. Sie, Clara M. Nyby, Thomas P. Devereaux, Xiaofeng Qian, Xiang Zhang, and Aaron M. Lindenberg. Berry curvature memory through electrically driven stacking transitions. Nature Physics 16, 1028-1034 (2020). arXiv Preprint:1912.01037

• • • Stanford News: Stanford-led team shows how to store data using 2D materials instead of silicon chips

    • Phys.org News: Team shows how to store data using 2-D materials instead of silicon chips

Abhishek Pandey, Ping Miao, M. Klemm, H. He, H. Wang, Xiaofeng Qian, J. W. Lynn, and M. C. Aronson. Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti4MnBi2. Physical Review B 102, 014406 (2020).

Mohammad Taghinejad, Zihao Xu, Hua Wang, Hossein Taghinejad, Kyu-Tae Lee, Sean P. Rodrigues, Ali Adibi, Xiaofeng Qian, Tianquan Lian, and Wenshan Cai. Photocarrier-Induced Active Control of Second-Order Optical Nonlinearity in Monolayer MoS2. Small 16, 1906347 (2020).

Hua Wang and Xiaofeng Qian. Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2. npj Computational Materials 5, 119 (2019). arXiv Preprint:1909.03610

Hua Wang and Xiaofeng Qian. Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials. Science Advances 5, eaav9743 (2019). arXiv Preprint:1811.03133

Yong-Jie Hu, Ge Zhao, Baiyu Zhang, Chaoming Yang, Mingfei Zhang, Zi-Kui Liu, Xiaofeng Qian, and Liang Qi. Local electronic descriptors for solute-defect interactions in bcc refractory metals. Nature Communications 10, 4484 (2019).

Liping Guo, Baiyu Zhang, Smriti Ranjit, Jacob Wall, Swapnil Saurav, Adam J. Hauser, Guozhong Xing, Lin Li, Xiaofeng Qian, and Feng Yan. Interface Engineering via Sputtered Oxygenated CdS:O Window Layer for Highly Efficient Sb2Se3 Thin Film Solar Cells with Efficiency above 7%. Solar RRL 3, 1900225 (2019).

Leigang Li, Jianli Cheng, Hua Wang, Jijie Huang, Xingyao Gao, Xuejing Wang, Shikhar Misra, Bruce Zhang, Jie Jian, Aiping Chen, Ping Lu, Xiaofeng Qian, Kesong Yang, and Haiyan Wang. Interfacial Engineering Enabled Novel Bi-Based Layered Oxide Supercells with Modulated Microstructures and Tunable Physical Properties. Crystal Growth & Design 19, 7088-7095 (2019).

Liping Guo, Baiyu Zhang, Shan Li, Lin Li, Guozhong Xing, Qian Zhang, Xiaofeng Qian, and Feng Yan. Interfacial Engineering of Oxygenated Chemical Bath Deposited CdS Window Layer for Highly Efficient Sb2Se3 Thin Film Solar Cells. Materials Today Physics 10, 100125 (2019).

Fenglei Shi, Jing He, Baiyu Zhang, Jiaheng Peng, Yanling Ma, Wenlong Chen, Fan Li, Yong Qin, Yang Liu, Wen Shang, Peng Tao, Chengyi Song, Tao Deng, Xiaofeng Qian, Jian Ye, and Jianbo Wu. Plasmonic-Enhanced Oxygen Reduction Reaction of Silver/Graphene Electrocatalysts. Nano Letters 19, 1371-1378 (2019).

Liping Guo, Corey Grice, Baiyu Zhang, Scott Xing, Lin Li, Xiaofeng Qian, and Feng Yan. Improved stability and efficiency of CdSe/Sb2Se3 thin-film solar cells. Solar Energy 188, 586-592 (2019).

Jijie Huang, Hua Wang, Hua Wang, Bruce Zhang, Xiaofeng Qian, and Haiyan Wang. Superconducting iron chalcogenide thin films integrated on flexible mica substrates. IEEE Transactions on Applied Superconductivity 29, 7500604 (2019).

Liping Guo, Baiyu Zhang, Shan Li, Qian Zhang, Michael Buettner, Lin Li, Xiaofeng Qian, and Feng Yan. Scalable and efficient Sb2S3 thin-film solar cells fabricated by close space sublimation. APL Materials 7, 041105 (2019).

Daniel Rossi, Hua Wang, Yitong Dong, Tian Qiao, Xiaofeng Qian, and Dong Hee Son. Light-Induced Activation of Forbidden Exciton Transition in Strongly Confined Perovskite Quantum Dots. ACS Nano 12, 12436–12443 (2018).

Liping Guo, Baiyu Zhang, Ying Qin, Dawen Li, Lin Li, Xiaofeng Qian, and Feng Yan. Tunable Quasi‐One‐Dimensional Ribbon Enhanced Light Absorption in Sb2Se3 Thin‐film Solar Cells Grown by Close‐Space Sublimation. Solar RRL 2, 1800128 (2018).

Jingshan Qi, Hua Wang, Xiaofang Chen, and Xiaofeng Qian. Two-dimensional multiferroic semiconductors with coexisting ferroelectricity and ferromagnetism. Applied Physics Letters 113, 043102 (2018). arXiv Preprint:1807.02717

Jiangjing Wang, Ider Ronneberger, Ling Zhou, Lu Lu, Volker L Deringer, Baiyu Zhang, Lin Tian, Hongchu Du, Chunlin Jia, Xiaofeng Qian, Matthias Wuttig, Ricardo Mazzarello, and Wei Zhang. Unconventional two-dimensional germanium dichalcogenides. Nanoscale 10, 7363-7368 (2018).

Qihang Zhang, Zhongkai Liu, Yan Sun, Haifeng Yang, Juan Jiang, Sung‐Kwan Mo, Zahid Hussain, Xiaofeng Qian, Liang Fu, Shuhua Yao, Minghui Lu, Claudia Felser, Binghai Yan, Yulin Chen, and Lexian Yang. Lifshitz Transitions Induced by Temperature and Surface Doping in Type‐II Weyl Semimetal Candidate Td‐WTe2. Physica Status Solidi (RRL)-Rapid Research Letters 11, 1700209 (2017).

Hua Wang and Xiaofeng Qian. Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics. Nano Letters 17, 5027-5034 (2017).

Hua Wang and Xiaofeng Qian. Two-dimensional multiferroics in monolayer group IV monochalcogenides. 2D Materials 4, 015042 (2017). arXiv Preprint:1606.04522

Hyun Deog Yoo, Yanliang Liang, Hui Dong, Junhao Lin, Hua Wang, Yisheng Liu, Lu Ma, Tianpin Wu, Yifei Li, Qiang Ru, Yan Jing, Qinyou An, Wu Zhou, Jinghua Guo, Jun Lu, Sokrates T. Pantelides, Xiaofeng Qian, and Yan Yao. Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries. Nature Communications 8, 339 (2017).

Junwei Liu, Hua Wang, Chen Fang, Liang Fu, and Xiaofeng Qian. van der Waals Stacking-Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides. Nano Letters 17, 467-475 (2017). arXiv Preprint:1605.03903

Jingshan Qi, Xiao Li, and Xiaofeng Qian. Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane. Applied Physics Letters 108, 253107 (2016).

Hong Li, Alex W. Contryman, Xiaofeng Qian, Sina Moeini Ardakani, Yongji Gong, Xingli Wang, Jeffery M. Weisse, Chi Hwan Lee, Jiheng Zhao, Pulickel M. Ajayan, Ju Li, Hari C. Manoharan, and Xiaolin Zheng. Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide. Nature Communications 6, 7381 (2015).

Junwei Liu, Xiaofeng Qian, and Liang Fu. Crystal Field Effect Induced Topological Crystalline Insulators In Monolayer IV–VI Semiconductors. Nano Letters 15, 2657–2661 (2015). arXiv Preprint:1504.00266

Xiaofeng Qian, Paolo Umari, and Nicola Marzari. First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM, and bis-[C60]PCBM using a many-body G0W0-Lanczos approach. Physical Review B 91, 245105 (2015). arXiv Preprint:1411.2149

Zhengqing Liu, Zongyou Yin, Casandra Cox, Michel Bosman, Xiaofeng Qian, Na Li, Hongyang Zhao, Yaping Du, Ju Li, and Daniel G Nocera. Room temperature stable COx-free H2 production from methanol with magnesium oxide nanophotocatalysts. Science Advances 2, e1501425 (2016).

Yunwei Mao, Ju Li, Yu-Chieh Lo, Xiaofeng Qian, and Evan Ma. Stress-driven crystallization via shear-diffusion transformations in a metallic glass at very low temperatures. Physical Review B 91, 214103 (2015).

Xiaofeng Qian, Mitsumoto Kawai, Hajime Goto, and Ju Li. Effect of twin boundaries and structural polytypes on electron transport in GaAs. Computational Materials Science 108, 258–263 (2015).

Akihiro Kushima, Xiaofeng Qian, Peng Zhao, Sulin Zhang, and Ju Li. Ripplocations in van der Waals Layers. Nano Letters 15, 1302-1308 (2015).

Xiaofeng Qian, Liang Fu, and Ju Li. Topological Crystalline Insulator Nanomembrane with Strain-Tunable Band Gap. Nano Research 8, 967-979 (2015). arXiv Preprint:1403.3952

Wenbin Li, Xiaofeng Qian, and Ju Li. Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals. Journal of Physics: Condensed Matter 26, 455801 (2014). arXiv Preprint:1410.7628

Xiaofeng Qian, Junwei Liu, Liang Fu, and Ju Li. Quantum spin Hall effect in two-dimensional transition metal dichalcogenides. Science 346, 1344-1347 (2014). arXiv Preprint:1406.2749

Menghao Wu, Xiaofeng Qian, and Ju Li. Tunable Exciton Funnel Using Moiré Superlattice in Twisted van der Waals Bilayer. Nano Letters 14, 5350-5357 (2014).

Junjie Niu, Akihiro Kushima, Xiaofeng Qian, Liang Qi, Kai Xiang, Yet-Ming Chiang, and Ju Li. In Situ Observation of Random Solid Solution Zone in LiFePO4 Electrode. Nano Letters 14, 4005-4010 (2014). arXiv Preprint:1805.10760

Pavan Nukala, Rahul Agarwal, Xiaofeng Qian, Moon Hyung Jang, Sajal Dhara, Karthik Kumar, A. T. Charlie Johnson, Ju Li, and Ritesh Agarwal. Direct Observation of Metal–Insulator Transition in Single-Crystalline Germanium Telluride Nanowire Memory Devices Prior to Amorphization. Nano Letters 14, 2201-2209 (2014).

Jingshan Qi, Xiao Li, Xiaofeng Qian, and Ji Feng. Bandgap engineering of rippled MoS2 monolayer under external electric field. Applied Physics Letters 102, 173112 (2013).

Jian Yu Huang, Yu-Chieh Lo, Junjie Niu, Akihiro Kushima, Xiaofeng Qian, Li Zhong, Scott X. Mao, and Ju Li. Nanowire liquid pumps. Nature Nanotechnology 8, 277-281 (2013).

Ji Feng, Xiaofeng Qian, Cheng-Wei Huang, and Ju Li. Strain-engineered artificial atom as a broad-spectrum solar energy funnel. Nature Photonics 6, 866-872 (2012). 

• • • Highlighted by the News and Views of Nature Photonics 6, 804 (2012).

Ji Feng, Wenbin Li, Xiaofeng Qian, Jingshan Qi, Liang Qi, and Ju Li. Patterning of graphene. Nanoscale 4, 4883-4899 (2012). (Invited Review)

Jingshan Qi, Xiaofeng Qian, Liang Qi, Ji Feng, Daning Shi, and Ju Li. Strain-engineering of band gaps in piezoelectric boron nitride nanoribbons. Nano Letters 12, 1224-1228 (2012).

Xiaofeng Qian, Paolo Umari, and Nicola Marzari. Photoelectron properties of DNA and RNA bases from many-body perturbation theory. Physical Review B 84, 075103 (2011). arXiv Preprint:1107.1833

Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, and Stefano Baroni. Accelerating GW calculations with optimal polarizability basis. Physica Status Solidi B 248, 527-536 (2011).

Yang Liu, He Zheng, Xiao-Hua Liu, Shan Huang, Ting Zhu, Jiangwei Wang, Akihiro Kushima, Nicholas S. Hudak, Xu Huang, Sulin Zhang, Scott X. Mao, Xiaofeng Qian, Ju Li, and Jian Yu Huang. Lithiation-induced embrittlement of multiwalled carbon nanotubes. ACS Nano 5, 7245-7253 (2011).

Ju Li, Akihiro Kushima, Jacob Eapen, Xi Lin, Xiaofeng Qian, John C. Mauro, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids: Markov network model. PLoS ONE 6, e17909 (2011).

Xiaofeng Qian, Ju Li, and Sidney Yip. Calculating phase-coherent quantum transport in nanoelectronics with ab initio quasiatomic orbital basis set. Physical Review B 82, 195442 (2010).

Akihiro Kushima, Xi Lin, Ju Li, Xiaofeng Qian, Jacob Eapen, John C. Mauro, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids. II. Silica and strong-fragile crossover behavior. Journal of Chemical Physics 131, 164505 (2009).

Akihiro Kushima, Xi Lin, Ju Li, Jacob Eapen, John C. Mauro, Xiaofeng Qian, Phong Diep, and Sidney Yip. Computing the viscosity of supercooled liquids. Journal of Chemical Physics 130, 224504 (2009).

Xiaofeng Qian, Ju Li, Liang Qi, Cai-Zhuang Wang, Tzu-Liang Chan, Yong-Xin Yao, Kai-Ming Ho, and Sidney Yip. Quasiatomic orbitals for ab initio tight-binding analysis. Physical Review B 78, 245112 (2008).

Liang Qi, Xiaofeng Qian, and Ju Li. Near neutrality of an oxygen molecule adsorbed on a Pt(111) surface. Physical Review Letters 101, 146101 (2008).

Tzu-Liang Chan, Yong-Xin Yao, Cai-Zhuang Wang, Wen-Cai Lu, Ju Li, Xiaofeng Qian, Sidney Yip, and Kai-Ming Ho. Highly localized quasiatomic minimal basis orbitals for mo from ab initio calculations. Physical Review B 76, 205119 (2007).

Xiaofeng Qian, Ju Li, Xi Lin, and Sidney Yip. Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction. Physical Review B 73, 035408 (2006). arXiv Preprint:cond-mat/0510643