Search Results

• Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

  Yicheng Gong, Weiwei Xie, Jun Chen

  2025-11-17

  2683 407 Pages:343-349

• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  2025-09-03

  2841 481 Pages:202-208

• Theoretical Calculation of Vector Correlations for the Reaction

  Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

  2025-06-19

  3652 454 Pages:23-34

• Molecular Quantum Dynamics: Recent Perspectives

  Fabien Gatti

  2026-03-13

  46 20 Pages:97-123

• Optical Field Control of Ultrafast Dynamics in Complex Systems: Frontiers and Perspectives

  Luxiang Zhu, Haoyang Xu, Lei Niu, Jin Wen

  2026-02-15

  384 204 Pages:12-24

  

• First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-03-05

  7583 617 Pages:71-80 Open-access

• Mechanism for the Inhibition of Dewetting in Polymer Thin Films by Interface Segregation of Single-Chain Nanoparticles

  Zhao Qian, Rui Shi, Zhongyuan Lu, Hujun Qian

  2025-03-05

  7596 553 Pages:42-49 Open-access

• Sodium Electron Solvation and Reactivity at Water Surface

  Hui Dong, Yuxiang Bu

  2025-03-05

  7595 579 Pages:13-23 Open-access

• Evaluation of Phase Networks in Transformer-Based Neural Network Quantum States

  Lizhong Fu, Honghui Shang, Jinlong Yang

  2025-06-13

  5099 697 Pages:120-126 Open-access

• Adsorption of Some Pteridine-Based Compounds on Fe (110) Surface and Potential for Corrosion Inhibition: Quantum Computations Molecular Dynamics Simulations

  Ekemini Ituen, Godstime Chuwkudike, Ubong Essien, Bright Daniel, Prince Micheal, Adebola Oyeniran, Muhammad Oshafu, Aduanya David, Udoinyang Inyang

  2025-12-08

  1750 169 Pages:361-371

• The Data-Centric Paradigm in Synthetic Chemistry: AI Reaction Modeling Needs More than Reactant-Product Pairs

  Mingjun Yang, Peiyu Zhang

  2025-10-06

  5631 554 Pages:281-288

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25664 2210 Pages:37-45

• Role of Excited States in Asymmetric Harmonic Emission

  Liqiang Feng, Tianshu Chu

  2013-02-06

  46652 2988 Pages:52-62