液相体系Ru-Co3O4催化CO2加氢制甲烷过程中的溶剂效应研究
宋英健， 崔晓静， 邓天昇， 秦张峰， 樊卫斌 - 燃料化学学报(中英文), 2021 - rlhxxb.sxicc.ac.cn
… of CO2 into methane was investigated, and compared with … and isooctane had significant
solvent effects on the catalytic … were active for CO2 hydrogenation reaction, thus improving the …
solvent effects on the catalytic … were active for CO2 hydrogenation reaction, thus improving the …
电化学理论模拟方法的发展及其在铂基燃料电池中的应用
李吉利， 李晔飞， 刘智攀 - 电化学, 2022 - electrochem.xmu.edu.cn
… connects the microscopical chemical reaction with the measurable … slabs to explicitly model
the solvent effect, as shown in Figure 1(B). … The structure of active site in the above study was …
the solvent effect, as shown in Figure 1(B). … The structure of active site in the above study was …
当前和下一代锂离子电池电解液的原子尺度微观认识和研究进展
侯廷政， 陈翔， 蒋璐， 唐城 - 电化学, 2022 - electrochem.xmu.edu.cn
… on reaction mechanisms obtained via automated computational reac… A follow-up study
provides another excellent example for … Intrinsic chemical reactivity of solid-electrolyte interphase …
provides another excellent example for … Intrinsic chemical reactivity of solid-electrolyte interphase …
熵增工程在电催化反应中的研究进展
张新义， 任楷， 刘妍宁， 谷振一， 黄志雄， 郑硕航… - 物理化学 …, 2023 - whxb.pku.edu.cn
… the development history of high-entropy materials research, … chemical reactions that are
difficult to accomplish in traditional … In order to investigate the mechanism of catalytic reactions in …
difficult to accomplish in traditional … In order to investigate the mechanism of catalytic reactions in …
[PDF][PDF] A02-纳米材料与新能源
分会主席， 麦立强， 张加涛， 彭海琳， 张桥 - medmeeting.org
… spectroscopy is an ideal tool to probe the fundamental physics … can be distinguished by
mapping the chemical reactivity of N-… Our experimental and computational results may provide …
mapping the chemical reactivity of N-… Our experimental and computational results may provide …
概念密度泛函理论及近来的一些进展
刘述斌 - 物理化学学报, 2009 - whxb.pku.edu.cn
… Reactivity Theory or Chemical DFT, is the chemical reactivity theory … While its computational
efficiency and accuracy in … of chemical language has also been extensively investigated[17], …
efficiency and accuracy in … of chemical language has also been extensively investigated[17], …
Water-in-salt 电解液中的固态电解质界面膜
D Liu, L Yuan, Y Huang - Science China Materials, 2021 - Springer
… WiSEs involves multiple complicated reactions, the reactants of … investigating the components
of the SEI as well as the distributions. Operando characterization tools and computational …
of the SEI as well as the distributions. Operando characterization tools and computational …
分子动力学模拟技术在生物分子研究中的进展
曹了然， 张春煜， 张鼎林， 楚慧郢， 张跃斌， 李国辉 - 物理化学学报, 2017 - whxb.pku.edu.cn
… In this review, we briefly introduce the history of … to study those complex biochemical processes
that usually have time scales beyond the calculation capabilities of current computational …
that usually have time scales beyond the calculation capabilities of current computational …
二维材料最新研究进展
常诚， 陈伟， 陈也， 陈永华， 陈雨， 丁峰， 樊春海… - 物理化学 …, 2021 - whxb.pku.edu.cn
… chemical reaction … effects attract significant research interest for 2D matters in a strain/electric/plasmonic
field. Huang et al. investigated size-dependent G-band oscillations originated …
field. Huang et al. investigated size-dependent G-band oscillations originated …
[HTML][HTML] 沥青质分子缔合作用机制, 表征, 理论计算与应用研究进展
周惠敏， 田莹， 刘思亿， 邹佳航， 张润泽， 贺常晴， 何林… - 化工学报 - hgxb.cip.com.cn
… A computational study on the steric effects of naphthenic moieties on aggregation
interactions of nonconventional petroleum constituents[J]. Journal of Physical Organic …
interactions of nonconventional petroleum constituents[J]. Journal of Physical Organic …