[PDF][PDF] Research progress of hydrogen oxidation and hydrogen evolution reaction mechanism in alkaline media
M Li, X Zheng, L Li, Z Wei - Acta Phys.-Chim. Sin, 2021 - researchgate.net
… emphasizes the influence of water dissociation and OH … of a more reasonable explicit
solvation model on electrode/… with an ion-free water film (solid line). The charge caused by the …
solvation model on electrode/… with an ion-free water film (solid line). The charge caused by the …
[PDF][PDF] Parameterization and Validation of AMBER Force Field for Np4+, Am3+, and Cm3+
Z Liu, M Xia, Z Chai, D Wang - Acta Phys.-Chim. Sin., 2020 - whxb.pku.edu.cn
… of the actinide ions. The ability of the parameter set to describe the dynamics of water in the
… be taken when studying the kinetics of the solvated system. This work is expected to enrich …
… be taken when studying the kinetics of the solvated system. This work is expected to enrich …
[HTML][HTML] 反应密度泛函理论的构建与初步应用
唐伟强, 谢鹏, 徐小飞, 赵双良 - 化工学报, 2021 - hgxb.cip.com.cn
… theory for water: application to solvation of amino acid side chains[J]. Journal of Chemical
Theory … with a selectively solvated nucleophile: the system hydrated hydroxide ion (OH - •H 2 O…
Theory … with a selectively solvated nucleophile: the system hydrated hydroxide ion (OH - •H 2 O…
La (Ⅲ)-乙醇溶液微团簇理论和光谱研究
吴晓静, 于亚鹏, 蒋卫国, 权俊杰, 王小英 - 化学通报, 2014 - hxtb.org
… interaction of lanthanum ion with ethanol. Solvation structures of La 3 in water were calculated
… been used to verify the theoretical calculation results of lanthanum ion in ethanol, which …
… been used to verify the theoretical calculation results of lanthanum ion in ethanol, which …
溶剂化电子的传奇历史
贝洛尼, 杰奎琳 - 辐射研究与辐射工艺学报, 2023 - fs.sinap.ac.cn
… [48], which, given the temperature, is even faster than in the water. On the other hand, the
solvation relaxation of an electron in the ionic liquid [C4mpyr][NTf2], with larger molecules and …
solvation relaxation of an electron in the ionic liquid [C4mpyr][NTf2], with larger molecules and …
汽液平衡盐效应的分子热力学── 乙醇-水-1-1 型电解质系统恒压汽液平衡盐效应参数的计算
孙仁义 - 化工学报, 1996 - hgxb.cip.com.cn
… the diameter of naked ion was replaced by solvated ion and solvation coefficient was taken
to … The calculated isobaric VLE salt effect parameters of 14 ethanol-water-1-1 type electrolytic …
to … The calculated isobaric VLE salt effect parameters of 14 ethanol-water-1-1 type electrolytic …
基于山梨醇添加剂电解质的可逆锌电化学
孙琼, 杜海会, 孙田将, 李典涛, 程敏, 梁静… - 电 …, 2024 - electrochem.xmu.edu.cn
… two types of 57 water molecules: free water molecules and solvated water 58 molecules[7].
Furthermore, Zn2+ ions tend to form a close ion pair 59 with free water molecules during the …
Furthermore, Zn2+ ions tend to form a close ion pair 59 with free water molecules during the …
金属, 配体和溶剂之间的协同性: 基于密度泛函理论研究含双锌离子配合物催化磷酸二酯裂解的反应机理
范育波, 高毅勤 - 物理化学学报, 2010 - whxb.pku.edu.cn
… coordination to a Zn ion and a hydrogen鄄bond to Zn鄄bound water. A … water pathway (1a
to 3) is favored by 55.5 kJ·mol-1 when the entropy of dissociation of a water and the solvation …
to 3) is favored by 55.5 kJ·mol-1 when the entropy of dissociation of a water and the solvation …
[PDF][PDF] 数LIQUIDS
… of solvation dynami95 have contributed significantly to our understanding of the solvation
process Simulations of water … agreement with simulations for ions in water and acetonitrile are …
process Simulations of water … agreement with simulations for ions in water and acetonitrile are …
基于全极化连续介质模型计算溶液分子的第一原理电子结构理论方法的发展和应用
湛昌国 - 物理化学学报, 2010 - whxb.pku.edu.cn
… Unfortunately, the absolute solvation free energy of a single ion … Therefore, reliable ab
initio theoretical approaches are … free energy of the solvated electron in water. Previous MD …
initio theoretical approaches are … free energy of the solvated electron in water. Previous MD …