1. Editorial: special topic on computation-assisted materials screening and design

   • Jinlan Wang
   • Chenghua Sun
   • Shaohua Dong

   Editorial 26 March 2024 Pages: 1011 - 1013

2. Progress in the prognosis of battery degradation and estimation of battery states

   • Jun Yuan
   • Zhili Qin
   • Chenghua Sun

   Reviews 19 February 2024 Pages: 1014 - 1041

   

3. Methods and applications of machine learning in computational design of optoelectronic semiconductors

   • Xiaoyu Yang
   • Kun Zhou
   • Lijun Zhang

   Reviews 19 March 2024 Pages: 1042 - 1081

   

4. Recent advances in machine learning interatomic potentials for cross-scale computational simulation of materials

   • Nian Ran
   • Liang Yin
   • Jianjun Liu

   Reviews 12 March 2024 Pages: 1082 - 1100

   

5. Recent progress on catalyst design of nitrogen reduction reaction by density functional theory

   • Tian-Yi Dai
   • Chun-Cheng Yang
   • Qing Jiang

   Reviews 19 March 2024 Pages: 1101 - 1123

   

6. Activity and stability of catalysts for electrocatalytic water splitting in acidic media

   • Zhenbin Wang

   Perspective 18 March 2024 Pages: 1124 - 1128

   

7. Machine learning-based prediction of mechanical properties of N-doped γ-graphdiyne

   • Cun Zhang
   • Bolin Yang
   • Shaohua Chen

   Articles 18 March 2024 Pages: 1129 - 1139

   

8. Diffusive migration behavior of single atoms in aluminum alloy substrates: Explaining machine-learning-accelerated first principles calculations

   • Jingtao Huang
   • Jingteng Xue
   • Jingchuan Zhu

   Articles 10 January 2024 Pages: 1140 - 1149

   

9. Numerical simulation of solidified microstructure of ternary Al-Si-Mg alloy using an improved cellular automaton method

   • Yunxiang Tan
   • Haidong Zhao
   • Qingyan Xu

   Articles 19 February 2024 Pages: 1150 - 1159

   

10. A new 2D Janus family with multiple properties: auxetic behavior, straintunable photocatalyst, high Curie temperature ferromagnets, and piezoelectric quantum anomalous Hall insulator

    • Yu Liu
    • ShuaiYu Wang
    • Fengyu Li

    Articles 05 March 2024 Pages: 1160 - 1172

    

11. Dealing with the big data challenges in AI for thermoelectric materials

    • Xue Jia
    • Alex Aziz
    • Hao Li

    Articles 08 March 2024 Pages: 1173 - 1182

    

12. Enhancing interpretability in the exploration of high-energy conversion efficiency in CsSnBr_3−xI_x configurations using crystal graph convolutional neural networks and adversarial example methods

    • Tao Wang
    • Xiaolong Lai
    • Hao Jin

    Articles 07 March 2024 Pages: 1183 - 1191

    

13. Novel metal-free holey BC₄N nanostructure for enhanced photoelectrocatalytic nitrogen reduction: insight from grand-canonical density functional theory

    • Yunyi Li
    • Wei An
    • Yong Men

    Articles 05 March 2024 Pages: 1192 - 1201

    

14. Prediction of intrinsic two-dimensional topological insulators in Y₃-/X₃Y₄-tetrahydroxybenzene metal–organic networks

    • Yiyang Yin
    • Yixuan Gao
    • Shixuan Du

    Articles 25 March 2024 Pages: 1202 - 1208

    

15. Two-dimensional alkali auride bimetallene semiconductors

    • Kai Zhang
    • Haifeng Lv
    • Jinlong Yang

    Articles 12 March 2024 Pages: 1209 - 1216

    

16. Achieving surface and bulk rate matching for chemical looping partial oxidation of methane by modulating oxygen transport

    • Tingting Yang
    • Ran Luo
    • Jinlong Gong

    Articles 25 March 2024 Pages: 1217 - 1224

    

17. Prediction of high-temperature ferromagnetic semiconductors in tetrahedral superlattices

    • Yaqi Wang
    • Huasheng Sun
    • Chengxi Huang

    Articles 20 March 2024 Pages: 1225 - 1230

    

18. Uncovering the active sites of single atom-doped rutile oxides during methane activation by data-driven approach

    • Fenfei Wei
    • Bingqing Ge
    • Sen Lin

    Articles 29 February 2024 Pages: 1231 - 1242

    

19. Molecular descriptor-enhanced graph neural network for energetic molecular property prediction

    • Tianyu Gao
    • Yujin Ji
    • Youyong Li

    Articles 14 March 2024 Pages: 1243 - 1252

    

20. Photoexcitation-induced spin dynamics in 1T-VSe₂ investigated by ab initio nonadiabatic molecular dynamics

    • Linjie Chen
    • Zhenfa Zheng
    • Jin Zhao

    Articles 15 March 2024 Pages: 1253 - 1259

    

21. Expanding the landscape of anti-MoS₂ monolayers: computational exploration of stability and multifaceted properties across the periodic table

    • Fengyu Li
    • Yu Liu
    • Zhongfang Chen

    Articles 20 March 2024 Pages: 1260 - 1272

    

22. Comparative study of crystal structure prediction approaches based on a graph network and an optimization algorithm

    • Fan Yang
    • Guanjian Cheng
    • Wan-Jian Yin

    Articles 25 March 2024 Pages: 1273 - 1281

    

23. The origin of stability and ferroelectricity in non-stoichiometric rhombohedral Hf(Zr)_1+xO₂

    • Lei Tao
    • Yan-Fang Zhang
    • Shixuan Du

    Letter 15 March 2024 Pages: 1282 - 1287

    

24. Nanomaterial-based contrast agents for common disease imaging

    • Jie Xing
    • Zihou Li
    • Aiguo Wu

    Perspective 25 March 2024 Pages: 1288 - 1291

    

25. Multiscale structural engineering of cobalt single-atom catalyst for highly efficient photocatalytic CO₂ reduction

    • Yuhui Wang
    • Tianyu Zheng
    • Jianzhuang Jiang

    Articles 07 March 2024 Pages: 1292 - 1300

    

26. Facile purification of ultrathin Au nanowires: A solvent exclusion method

    • Qian Yang
    • Ruoxu Wang
    • Hongyu Chen

    Articles 15 March 2024 Pages: 1301 - 1309

    

27. Getting membrane with membrane approach: 3D polypyrrole nanotube array membranes and their applications

    • Panpan Chen
    • Xue Shang
    • Tian Hang

    Articles 08 March 2024 Pages: 1310 - 1319

    

28. A highly adsorptive electrochemical fiber sensor for real-time and accurate detection of intracranial nitric oxide

    • Rui Gao
    • Lie Wang
    • Ye Zhang

    Articles 06 February 2024 Pages: 1320 - 1331

    

29. Fabrication of flexible silica aerogel composite blankets from an aqueous fumed silica-based slurry

    • Shunyao Zhang
    • Lukai Wang
    • Jian Feng

    Articles 05 March 2024 Pages: 1332 - 1339

    

30. Efficient red-emitting lead-free cesium-scandium halide perovskite crystals produced via Mn²⁺ doping

    • Mengyan Cao
    • Renfu Li
    • Xiao Gong

    Articles 07 March 2024 Pages: 1340 - 1347

    

31. High hardness metal-free perovskite based on hexamethylenetetramine for efficient X-ray detection

    • Xin Song
    • Telun Li
    • Kui Zhao

    Letter 25 March 2024 Pages: 1348 - 1355

    

32. Superior efficiency and stability of YbO_x-enhanced perovskite solar cells

    • Qifeng Zhang
    • Guozhong Cao

    Highlights 08 March 2024 Pages: 1356 - 1358

33. Translucent ceramic enabling next-generation lasing-driven near-infrared light source

    • Hongjie Zhang

    Highlights 04 March 2024 Pages: 1359 - 1360

34. Real-time monitoring of oxygenation in deep brain tissue using a wireless photoelectric probe

    • Hao Pang
    • Qilin Hua
    • Guozhen Shen

    Highlights 08 March 2024 Pages: 1361 - 1362

35. Capturing metal clusters at the strong-interaction region to reverse Ostwald ripening

    • Shuheng Tian
    • Ding Ma

    Highlights 26 January 2024 Pages: 1363 - 1364

36. Granting strength to aerogel fibers through encapsulation

    • Wenhui Xu

    Highlights 28 February 2024 Pages: 1365 - 1366