Search Results

• From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

  Arif Ullah

  2025-09-03

  2866 474 Pages:209-216

• 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

• Two-Dimensional Convolutional Neural Networks for Predicting Non-Markovian Quantum Dissipative Dynamics

  Zhiqian Huang, Cun Long, Qingdong Zhu, Jiaan Cao, Xiao Zheng

  2025-06-13

  4934 562 Pages:134-144 Open-access

• Molecular Quantum Dynamics: Recent Perspectives

  Fabien Gatti

  2026-03-13

  46 20 Pages:97-123

• Benchmarking Density Functional Theory for Noble Metal Hydrides: A High-Fidelity PES and Vibrational Analysis of the ${\rm AgAuH}^−$ Anion

  Yuquan Feng, Kaiyi Zhao, Jun Chen

  2025-09-05

  6900 705 Pages:274-280

• First Theoretical Evidence of Blue-Shifted Energy Transfer in Bioluminescence

  Shuangqi Pi, Yanling Luo, Deping Hu, Ya-Jun Liu

  2025-03-05

  7527 536 Pages:61-70 Open-access

• A Century of Semiclassics - Tunneling and Quantization

  E. Pollak

  2026-03-07

  174 96 Pages:73–82

• Quantum Zeno and Anti-Zeno Effects in Classical Noise

  Qian Wang, Jun-Gang Li & Yuan-Mei Wang

  2016-04-01

  24265 2064 Pages:98-108

• Theoretical Calculation of Vector Correlations for the Reaction

  Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

  2025-06-19

  3652 454 Pages:23-34

• The Quantum Compass Mechanism in Cryptochromes

  Chengye Zou, Ya-jun Liu, Beibei Wang

  2025-10-21

  4985 1060 Pages:311-324

  

• Computational Study on the Reaction Mechanism of LigW-Catalyzed Carboxylation of Monohydroxybenzoic Acids

  Qinrou Li, Shiqing Zhang, Wei Wang, Hao Su, Xiang Sheng

  2025-11-03

  3374 397 Pages:325-330

• Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

  Mengxu Li, Jinggang Lan, David M. Wilkins, Vladimir V. Rybkin, Marcella Iannuzzi, Jürg Hutter

  2025-06-13

  5769 672 Pages:88-96 Open-access

• 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

  

• 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

• Quantum Wave Packet Dynamics of the N(2D)+H2 Reaction

  Ezman Karabulut, Emine Aslan & Niyazi Bulut

  2014-02-01

  25502 3077 Pages:36-46

• Theoretical Treatment of Ultrafast Decay of Excited Vibronic States in the Improved Adiabatic Approximation

  Jian Lei & Rongxing He

  2022-05-18

  28195 2064 Pages:110-120

• Machine Learning Decoherence Time Formulas with Force-Projected Kinetic Energies for Nonadiabatic Scattering Dynamics

  Cancan Shao, Rixin Xie, Lei Huang, Linjun Wang

  2026-03-07

  204 93 Pages:63–72

• VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

  Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song

  2026-03-07

  170 71 Pages:37-43

• Semi-Empirical and HOMO, LUMO Studies of Some Chlorinated Pesticides Compounds

  Mamoun S.M. Abd El-Kareem, M.A. Rabbih, E.T.M. Selim

  2025-06-19

  3623 499 Pages:1-12

• Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

  Xinping Feng, You Xu, Jing Huang

  2025-06-13

  5123 618 Pages:152-160 Open-access

• Recent Progress of Machine Learning on Organic Optoelectronic Materials

  Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

  2025-09-03

  3085 344 Pages:181-189

• Computational Mechanistic Insights into Non-Cubane Iron-Sulfur Cluster-Dependent Enzymes with [2Fe–2S] and [4Fe–4S] Cores: A Review

  Zehan Ma, Shilu Chen

  2025-09-03

  2889 543 Pages:249-263

  

• Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib

  Yuwei Chen, Jinshuai Song, Yu Lan, Donghui Wei

  2025-12-12

  1589 208 Pages:372-381

• DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model

  Miao Chen, Haipeng Yang, Xiaoxiong Lin, Yantao Chen, Mingliang Wang, Jianhong Liu

  2013-02-06

  46016 2850 Pages:72-87