Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model

by Michael Dolg, CiCC 7 (2025), pp. 161-170.

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

by Zehai Zhang, Lei Tao & Shixuan Du, CiCC 7 (2025), pp. 71-80.

Therapeutic Potential and Mechanistic Insights of Sunflower Receptacles’ Essential Oil Against Gout: An In-Depth Molecular Study

by Kaiyu Wang, Xue Bai, Hengzheng Yang, Kaifeng Liu, Lu Han, Wannan Li & Weiwei Han, CiCC 7 (2025), pp. 1-12.

Sodium Electron Solvation and Reactivity at Water Surface

by Hui Dong & Yuxiang Bu, CiCC 7 (2025), pp. 13-23.

Effect of Molecule Coverage on Nitric Oxide Reduction Reaction on Cu(111)

by Haoran Li, Ying Dai, Baibiao Huang & Wei Wei, CiCC 7 (2025), pp. 24-28.

Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study

by Jiajie Du & Xueqing Gong, CiCC 7 (2025), pp. 29-36.

Contributions of Vibronic Couplings to Photoelectron Spectroscopy in a Dimer: The Case of an Organic Mixed-Valence System

by Xiankai Chen, CiCC 7 (2025), pp. 37-41.

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

by Zhao Qian, Rui Shi, Zhongyuan Lu & Hujun Qian, CiCC 7 (2025), pp. 42-49.

AI4NLO: An Integrated Data Platform for Machine Learning-Driven Exploration of Inorganic Nonlinear Optical Materials

by Zhaoxi Yu, Shubo Zhang, Ding Peng, Zhan-Yun Zhang, Yue Chen & Lin Shen, CiCC 7 (2025), pp. 50-60.

First Theoretical Evidence of Blue-Shifted Energy Transfer in Bioluminescence

by Shuangqi Pi, Yanling Luo, Deping Hu & Ya-Jun Liu, CiCC 7 (2025), pp. 61-70.

Enhancing Optoelectronic Properties of Quasi-2D Ruddlesden–Popper Perovskites via Pseudo–Halogen Doping: A First–Principles Study on Cs₂Pb(SCN)₂Br₂

by Peng Xiong, Jia-Ming Li, Zhi-Mi Zhang, Zhong-Yuan Wang, Jian Wu & Chuan-Jia Tong, CiCC 7 (2025), pp. 81-87.

Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

by Xinping Feng, You Xu & Jing Huang, CiCC 7 (2025), pp. 152-160.

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

by Mengxu Li, Jinggang Lan, David M. Wilkins, Vladimir V. Rybkin, Marcella Iannuzzi & Jürg Hutter, CiCC 7 (2025), pp. 88-96.

Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide

by Haohao Zhang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen & Yanli Zeng, CiCC 7 (2025), pp. 97-103.

Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation

by Xu Zhang, Wei Li, Tianqi Wang, Xurong Cao & Lili Zhao, CiCC 7 (2025), pp. 104-110.

Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers

by Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang & Hua Geng, CiCC 7 (2025), pp. 111-119.

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

by Lizhong Fu, Honghui Shang & Jinlong Yang, CiCC 7 (2025), pp. 120-126.

Molecular Insight into Energy Loss in Organic Solar Cells

by Guangchao Han & Yuanping Yi, CiCC 7 (2025), pp. 127-133.

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

by Zhiqian Huang, Cun Long, Qingdong Zhu, Jiaan Cao & Xiao Zheng, CiCC 7 (2025), pp. 134-144.

DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex

by Zhi-Bo Yang, Xin Lu, Miao-Miao Li, Han-Xiao Guo & Si-Xiang Chen, CiCC 7 (2025), pp. 145-151.

Editorial

by Wei-Hai Fang, CiCC 7 (2025), pp. i-i.