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Chinese Journal of Chemical Physics 封面图

Chinese Journal of Chemical Physics

IF1
论文数114
被引数1164
期刊论文 123
发表时间
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Uncovering self-optimization of single-atom alloy for active CO2 electrochemical reduction reaction揭示单原子合金对活性CO2电化学还原反应的自优化
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deleteWu, Dan; Shen, Xinyi; Zhang, Xue; Sun, Zhiguo; Liu, Xiaokang; Cao, Linlin
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KSSOLV-GPU 2.0: A lightweight MATLAB toolbox for GPU-accelerated plane-wave hybrid functional and spin-polarized density functional theory calculationsKSSOLV-GPU 2.0：一种用于GPU加速平面波杂化泛函和自旋极化密度泛函理论计算的轻量级MATLAB工具箱
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deleteZeng, Yehao; Zhang, Zhenlin; Luo, Zhaolong; Gao, Jun; Chen, Sheng; Wu, Wentiao; Lin, Yexuan; Zhang, Yihong; Qin, Xinming; Wang, Weiyi; Zhuo, Zhiwen; Jiao, Shizhe; Hu, Wei
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Construction of molecular self-assembled tessellations on noble metal surfaces by vertex design通过顶点设计在贵金属表面构建分子自组装镶嵌结构
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deleteXu, Huimin; Chen, Linjie; Zhao, Jin; Tan, Shijing; Wang, Bing
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Excited state dynamics and charge transfer in quinoidal cyclopentadithiophene derivative醌式环戊二噻吩衍生物的激发态动力学和电荷转移
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deleteLi, Xuesi; Sun, Wei; Wen, Jin
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Theoretical insights into impact of direct transfer coupling on conductance spectrum of diradical molecular junction直接转移耦合对双自由基分子结电导谱的影响的理论见解
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deleteCai, Chen; Wang, Dongqi; Zuo, Lijun; Zheng, Xiao
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Identification of amide oxygen as first protonation site in gaseous short peptides: Theoretical evidence from first-principles study酰胺氧作为气相短肽中第一个质子化位点的鉴定：第一性原理研究提供的理论证据
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deleteTang, Yong; Xu, Li; Cao, Mengge; Zhou, Kuan; Li, Hongbao
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Theoretical study of dehydrogenation reaction mechanism on Cu10/TiO2, Au10/TiO2, Au8Cu2/TiO2, or Cu1/Au8Cu2/TiO2 surfacesCu10/TiO2、Au10/TiO2、Au8Cu2/TiO2或Cu1/Au8Cu2/TiO2表面的脱氢反应机理理论研究
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deleteLi, Hongwei; Wang, Ruimin; Han, Caifang; Ren, Bo; Fan, Hongjun
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Ab initio chemical kinetics of (2-furyl)(hydroxy)methyl with O2(2-呋喃基)(羟基)甲基与O₂的从头算化学动力学
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deleteXing, Lili; Cui, Jintao; Chen, Qianhao; Lian, Liuchao; Wang, Huanhuan; He, Yunrui; Liu, Mengjie; Wang, Xuetao
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Parameterization of reactive force field for thiol oxidation and disulfide linking硫醇氧化和二硫键连接的反应力场参数化
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deleteYuan, Shengwei; Li, Guohui
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Thermally induced transformation from Cu/FeO/Pt(111) to CuPt3/FeO/Pt(111)热致转化：Cu/FeO/Pt(111)至CuPt3/FeO/Pt(111)
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deleteWei, Xusong; Li, Xiu-e; Han, Xiao; Gubo, Richard; Ren, Pengju; Qing, Ming; Wang, Hong; Li, Yong-wang; Yang, Yong; Wen, Xiao-Dong; Yu, Xin
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PyMEDA: A unified python framework for multiscale energy decomposition AnalysisPyMEDA：一个统一的Python框架用于多尺度能量分解分析
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deleteXiong, Xuewei; Lu, Xingyuan; Zhang, Yueyang; Wu, Zijing; Ying, Fuming; Wu, Wei; Su, Peifeng
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Machine learning driven ReaxFF optimization for combustion机器学习驱动的ReaxFF燃烧优化
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deleteSun, Yueqian; Zhang, Shuwen; Zhang, John Z. H.; Zhu, Tong
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A multi-scale molecular dynamics scheme/toolkit for polymer Modeling多尺度分子动力学方案/工具包用于聚合物建模
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deleteZhen, Miaolan; Li, Mingyang; Xu, Jialei; Shi, Rui; Qian, Hujun; Zhu, Youliang; Lu, Zhongyuan
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PyQED: A python framework for Ab initio geometric quantum dynamicsPyQED：一种用于从头算几何量子动力学的Python框架
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deleteXie, Yujuan; Zhu, Xiaotong; Gu, Bing
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Diol-based deep eutectic solvent for cellulose hydrogels from corncob as solid electrolytes for zinc-ion hybrid supercapacitors基于二醇的深共晶溶剂用于从玉米芯制备纤维素水凝胶作为锌离子混合超级电容器的固态电解质
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deleteDuan, Yi; Yan, Lifeng
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Dipole-encapsulation as a strategy for the formation of helium- and neon-containing compounds偶极封装作为形成含氦和氖化合物的策略
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deleteEvans, Corey; Yang, Shengfu
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Extended dissipaton theory for higher-order bath couplings and application to non-condon spectroscopy with anharmonicity高阶浴耦合的扩展耗散理论及其在含非谐性的非Condon光谱学中的应用
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deleteZhu, Zi-Fan; Su, Yu; Wang, Yao; Xu, Rui-Xue; Yan, YiJing
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Reactions between HOCO+ and H2 produce water: A computational studyHOCO+与H2之间的反应生成水：一项计算研究
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deleteZheng, Mengqi; Zhi, Yaya; Hu, Jie; Tian, Shan Xi
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Bond-selective chemistry: A foundation for bond-selective imaging键选择性化学：键选择性成像的基础
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deleteCheng, Ji-Xin
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Effect of catalyst concentration on the properties of bio-based epoxy vitrimer with dynamically adaptive networks催化剂浓度对具有动态自适应网络特性的生物基环氧类玻璃体材料性能的影响
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deleteZhang, Wenyan; Chu, Yuting; Li, Chuang; Fu, Yao
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