Authors: Jingting Hu, 胡景庭, Liang Yu, 于良, Jiao Deng, Yong Wang, Kang Cheng, Chao Ma, Qinghong Zhang, Wu Wen, Shengsheng Yu, Yang Pan, Jiuzhong Yang, Hao Ma, Fei Qi, Yongke Wang, Yanping Zheng, Mingshu Chen, Rui Huang, Shuhong Zhang, Zhenchao Zhao, Jun Mao, Xiangyu Meng, Qinqin Ji, Guangjin Hou, Xiuwen Han, Xinhe Bao, Ye Wang, 王野, Dehui Deng, 邓德会
Subject Terms: Catalytic mechanisms, Density functional theory, Energy, Heterogeneous catalysis
Relation: https://news.xmu.edu.cn/info/1045/39261.htm; Nature Catalysis,2021(4):242-250; https://www.nature.com/articles/s41929-021-00584-3; https://doi.org/10.1038/s41929-021-00584-3; https://dspace.xmu.edu.cn/handle/2288/178295
Authors: Zhang Xiangfei, Li Ping, Wang Binju, Cao Zexing
Subject Terms: C–F bond, NacNacAl, Density functional theory, Fluorobenzene, Reaction mechanism
Relation: Frontiers in chemistry,2019; https://dspace.xmu.edu.cn/handle/2288/176800
Authors: Haining Zheng, 郑海宁, Songjun Hou, Chenguang Xin, 辛晨光, Qingqing Wu, Feng Jiang, 蒋枫, Zhibing Tan, 谭志冰, Xin Zhou, Luchun Lin, 林禄春, Wenxiang He, 何文翔, Qingmin Li, 李庆民, Jueting Zheng, 郑珏婷, Longyi Zhang, 张珑漪, Junyang Liu, 刘俊扬, Yang Yang, 杨扬, Jia Shi, 师佳, Xiaodan Zhang, Ying Zhao, Yuelong Li, 李跃龙, Colin Lambert, Wenjing Hong, 洪文晶
Subject Terms: Density functional theory, Molecular electronics
Relation: https://news.xmu.edu.cn/2019/1203/c1552a388980/page.htm; Nature Communications,2019,10:doi.org/10.1038/s41467-019-13389-7; https://doi.org/10.1038/s41467-019-13389-7; https://www.nature.com/articles/s41467-019-13389-7; https://dspace.xmu.edu.cn/handle/2288/174130
Authors: Juan-Juan Sun, 孙娟娟, Jun Cheng, 程俊
Subject Terms: Catalysis, Density functional theory, Molecular dynamics, Reaction mechanisms
Relation: https://news.xmu.edu.cn/2019/1202/c1552a388820/page.htm; Nature Communications,2019,10:doi.org/10.1038/s41467-019-13509-3; https://doi.org/10.1038/s41467-019-13509-3; https://www.nature.com/articles/s41467-019-13509-3; https://dspace.xmu.edu.cn/handle/2288/174127
Authors: 陈家丽, 张霞光, 吴德印, 田中群, CHEN Jia-li, ZHANG Xia-guang, WU De-yin, TIAN Zhong-qun
Superior Title: http://electrochem.xmu.edu.cn/CN/abstract/abstract10425.shtml.
Subject Terms: 金纳米粒子, 氢解离机理, 水助催化, Raman光谱, gold nanoparticles, hydrogen dissociation, water assisted reaction, density functional theory, Raman spectroscopy
Relation: 研究论文; Articles; 电化学,2018,24(03):199-206.; http://dx.doi.org/10.13208/j.electrochem.170918; https://dspace.xmu.edu.cn/handle/2288/161253
Subject Terms: Density functional theory, Half-metallicity, Spin property modification, Surface adsorption, spin, property modification
Relation: 物理学报,2017,(16):166301-; https://dspace.xmu.edu.cn/handle/2288/165579
Subject Terms: Density functional theory, Fe/N/C materials, Non-precious metal catalyst, Oxygen reduction reaction, S-doping, Fe/N/C, materials
Relation: 物理化学学报,2017,(9):1875-1883; https://dspace.xmu.edu.cn/handle/2288/162909
Subject Terms: AlAs, Armchair, Density functional theory, Nanotube, Zigzag
Relation: 物理化学学报,2017,(3):548-553; https://dspace.xmu.edu.cn/handle/2288/162893
Subject Terms: 4-Mercaptopyridine, Charge transfer mechanism, Density functional theory, Silver, Surface-enhanced Raman spectroscopy
Relation: 物理化学学报,2017,(3):530-538; https://dspace.xmu.edu.cn/handle/2288/162894
Subject Terms: 锐钛矿, 价带顶, 导带底, 电子能级排列, 密度泛函理论, anatase, valence band maximum, conduction band minimum, band alignment, density functional theory
Relation: 电化学,2017,(1):45-52; https://dspace.xmu.edu.cn/handle/2288/162875
Availability: https://dspace.xmu.edu.cn/handle/2288/162875
Authors: GregoryGibson, 林文锋, Gregory Gibson, Wenfeng Lin
Superior Title: http://electrochem.xmu.edu.cn/CN/abstract/abstract10368.shtml.
Subject Terms: ozone evolution reaction, water splitting, density functional theory, electrocatalysis, surface adsorption and reaction, lead oxide, nickel and antimony doped tin oxide
Relation: 田昭武先生90大寿祝贺专辑（厦门大学 孙世刚 林昌健教授主编）; Special Issue in Honor of Professor Zhaowu Tian on His 90th Birthday; 电化学,2017,23(02):180-198.; http://dx.doi.org/10.13208/j.electrochem.161252; http://dspace.xmu.edu.cn/handle/2288/127744
Authors: 赵俊杰, 程俊, ZHAO Jun-jie, CHENG Jun
Superior Title: http://electrochem.xmu.edu.cn/CN/abstract/abstract10278.shtml.
Subject Terms: 锐钛矿, 价带顶, 导带底, 电子能级排列, 密度泛函理论, anatase；valence band maximum；conduction band minimum；band alignment；density functional theory
Relation: 研究论文; Articles; 电化学,2017,23(01):45-52.; http://dx.doi.org/10.13208/j.electrochem.160418; http://dspace.xmu.edu.cn/handle/2288/127610
Authors: 王雪龙, 肖睿娟, 向勇, 李泓, 陈立泉, Xuelong Wang, Ruijuan Xiao, Yong Xiang, Hong Li and Liquan Chen
Superior Title: http://electrochem.xmu.edu.cn/CN/abstract/abstract10342.shtml.
Subject Terms: 固态锂电池, 正极/电解质界面, 密度泛函模拟, 锂离子迁移, solid state lithium batteries, cathode/electrolyte interface, density functional theory calculations, lithium migration
Relation: 理论计算电化学近期研究专辑（厦门大学 程俊教授主编）; Special issue on theoretical and computational electrochemistry(Editor: Prof. Jun Cheng); 电化学,2017,23(04):381-390.; http://dx.doi.org/10.13208/j.electrochem.170142; http://dspace.xmu.edu.cn/handle/2288/135508
Authors: 叶静云, 张天雨, 徐凌云, 殷淑霞, KrishanthiWeerasinghe, PamelaUbaldo, 和平, 葛庆峰, YE Jingyun, ZHANG Tianyu, XU Lingyun, YIN Shuxia, WEERASINGHE Krishanthi, UBALDO Pamela, HE Ping and GE Qingfeng
Superior Title: http://electrochem.xmu.edu.cn/CN/abstract/abstract10341.shtml.
Subject Terms: 密度泛函理论, 过渡金属碳化物, 过渡金属氮化物, 氧化还原位, 酸性/碱性, Density functional theory, Transition metal carbides, Transition metal nitrides, Redox sites, Acidity/basicity
Relation: 理论计算电化学近期研究专辑（厦门大学 程俊教授主编）; Special issue on theoretical and computational electrochemistry(Editor: Prof. Jun Cheng); 电化学,2017,23(04):371-380.; http://dx.doi.org/10.13208/j.electrochem.170141; http://dspace.xmu.edu.cn/handle/2288/135507
Subject Terms: SERS, 炔基, 银纳米粒子, 密度泛函理论, Alkyne, Silver nanoparticles, Density functional theory
Relation: 光谱学与光谱分析,2016,36(S1):349-350; GUAN2016S1166; https://dspace.xmu.edu.cn/handle/2288/162770
Availability: https://dspace.xmu.edu.cn/handle/2288/162770
Subject Terms: 双光子吸收, 荧光蛋白发色团, 振动光谱, 含时密度泛函理论, Two-photon absorption, Fluorescent protein chromophore, Vibronic spectrum, Time-dependent density functional theory
Relation: 物理化学学报,2016,32(01):313-324; WLHX201601027; https://dspace.xmu.edu.cn/handle/2288/162777
Availability: https://dspace.xmu.edu.cn/handle/2288/162777
Subject Terms: SERS, 腺嘌呤, 银纳米粒子, 密度泛函理论, 异构化, Adenine, Ag nanoparticals, Density functional theory, tautomerization
Relation: 光谱学与光谱分析,2016,36(S1):347-348; GUAN2016S1165; https://dspace.xmu.edu.cn/handle/2288/162769
Availability: https://dspace.xmu.edu.cn/handle/2288/162769
Subject Terms: 对巯基吡啶, 纳米银, 表面增强拉曼光谱, 密度泛函理论, 电荷转移态, SERS, p-mercaptopyridine, Silver, Density functional theory, Charge transfer state
Relation: 光谱学与光谱分析,2016,36(S1):353-354; GUAN2016S1168; https://dspace.xmu.edu.cn/handle/2288/162772
Availability: https://dspace.xmu.edu.cn/handle/2288/162772
Relation: 高等学校化学学报,2015,(9):99-107; GDXH201509016; http://dspace.xmu.edu.cn/handle/2288/107256
Availability: http://dspace.xmu.edu.cn/handle/2288/107256
Subject Terms: 密度泛函理论, Stone-Wales转变, 氯化, Density functional theory, Stone-Wales transformation, Chlorination
Relation: 物理化学学报,2015,(1):61-65; WLHX201501008; http://dspace.xmu.edu.cn/handle/2288/107237
Availability: http://dspace.xmu.edu.cn/handle/2288/107237