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The dependence of EPR g-factors on the local structure for tetragonal Nd(3+)and Er(3+)centers in CaF2 crystals
Author: Chai, Rui-Peng; Gao, Dang-Li; Pang, Qing; Hao, Dan -Hui
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113967
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Improving the DFT computational accuracy for CO activation on Fe surfaces by Bayesian error estimation functional with van der Waals correlation
Author: Wu, Zhichao; Li, Zhe; Li, Yongxiu; Zhang, Yuhua; Li, Jinlin
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113968
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Inter-configuration fluctuation for 5f electrons in uranium hexafluoride: A many-body study
Author: Li, Ru-song; Liu, Zhi-yong; Wang, Yuan-ming; Li, Sheng; Zhang, Pei-jun; Cao, Ze-lin
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1220, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113986
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Theoretical study on atmospheric gaseous reactions of glyoxal with sulfuric acid and ammonia
Author: Lin, Xin; Huang, Mingqiang; Zhu, Mincong; Zhao, Weixiong; Gu, Xuejun; Zhang, Weijun
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113950
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The change of hydrogen position on pi-conjugated bridge to affect NLO property of D(-NH2)-pi(DHTPs)-A(-NO2) system
Author: Wang, Shuang-Rui; Yao, Yao; Su, Zhong-Min; Liu, Yan-Ling; Xu, Hong-Liang
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1220, Issue , pp. -. DOI: 10.1016/j.comptc.2022.114004
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Exploring the mechanism of compromised thermostability of aromatic L-amino acid decarboxylase from Bacillus atrophaeus through comparative molecular dynamics simulations
Author: Zhang, Heng; Cheng, Yuanxin; Ge, Qiongqiong; Yu, Jinhai; Fu, Guangcheng; Gao, Yunfan; Wang, Yu; Ye, Yunhui; Du, Jianquan; Jiao, Qingcai; Liu, Junzhong
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113972
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Theoretical study of hydrogen bond interactions of methanesulfonic acid with eugenol/methyleugenol
Author: Shen, Yue; Zhao, Hailiang; Sheng, Xia
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113977
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Effect of neutron irradiation on structure and decomposition of ?-RDX: A ReaxFF molecular dynamics study
Author: Feng, Shiquan; Guo, Feng; Yuan, Chaosheng; Cheng, Xuerui; Wang, Yongqiang; Zhang, Huanjun; Chen, Jun; Su, Lei
Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY. 2023; Vol. 1219, Issue , pp. -. DOI: 10.1016/j.comptc.2022.113965
