-
Tailoring graphene-based diatomic catalysts via structural descriptors toward efficient CO2 reduction reaction: A DFT-ML stud
Author: Yu, Xuanyao; Chen, Juan; Tang, Haizhong; Wang, Shujuan; Jing, Chao; Xiong, Xiaolu; Wang, Jian-Qiang; Zhang, Linjuan
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1261, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115822
-
Microstructure, dislocation behavior and precipitation evolution in Al-Mg-Si-Yb alloys: experiments and first-principles insight
Author: Ye, Junfeng; Zhao, Hongjin; Zhang, Bing; Liang, Xiaoxia
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115782
-
Computational design and mechanistic insights into donor-engineered triplet CT/LE hybrid type-I photosensitizer
Author: Cao, Jianfang; Zhang, Donglei; Wang, Guilong; Wang, Di; Sun, Wen
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115780
-
ReaxFF MD simulations of thermolysis mechanism of 1,3,5-trinitrobenzen
Author: Zhang, Jing-Hang; Wang, Yuan-Qi; Chen, Jian-Gang; Ma, Yiding; Liu, Yingzhe; Wang, Kuan; Wang, Yinglei; Liu, Zhao-Tie; Wang, Bozhou; Liu, Zhong-Wen
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115788
-
Investigation of photoionization dynamics of a doubly confined system: H@C60 under plasma screenin
Author: Chen, Zhanbin; Zhu, Liming
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115784
-
Pressure-induced metallic and magnetic transformation for CuCrP2S6 and V-doped CuCrP2S
Author: Zhang, Ling; Tao, HuaLong; Lu, TengFei; Cui, Yan; He, Ming; Zheng, HaiYing; Wei, Zheng; Song, Bo; Zhang, ZhiHua
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115792
-
Single transition metal atoms anchored on BHS-SN2 nanosheet for CO2 electrochemical reduction to CH
Author: Zhang, Ruotong; Fu, Jiaqi; Xiang, Yaowei; Li, Yameng
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115799
-
Insights into chalcogen-substitution-associated ESDPT behaviors for 2,7-bis-(5-ethyl-benzooxazol-2-yl)-pyrene-1,6-diol fluorophore: A computational investigatio
Author: Chen, Jiahe; Liu, Jimin; Liu, Chang; Zhao, Zhan; Zhao, Jinfeng
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2026; Vol. 1260, Issue , pp. -. DOI: 10.1016/j.comptc.2026.115804
