常温下受限水的二维方形冰结构研究
Algara-Siller, G and Lehtinen, O and Wang, FC and Nair, RR and Kaiser, U and Wu, HA and Geim, AK and Grigorieva, IV
Nature 519, 443–445 (26 March 2015) doi:10.1038/nature14295

亚纳米分辨的单分子光学拉曼成像研究及其中的理论计算谱(图b)
动画演示: Molecular vibrations of a H2TBPP molecule for representative Raman modes in the calculated spectrum via DFT
Zhang, R and Zhang, Y and Dong, ZC and Jiang, S and Zhang, C and Chen, LG and Zhang, L and Liao, Y and Aizpurua, J and Luo, Y ea and others
Nature 498, 82–86 (06 June 2013) doi:10.1038/nature12151

锐钛矿TiO2表面结构与活性的第一性原理计算结果
Wang, Yang and Sun, Huijuan and Tan, Shijing and Feng, Hao and Cheng, Zhengwang and Zhao, Jin and Zhao, Aidi and Wang, Bing and Luo, Yi and Yang, Jinlong and others
Nature Communications 4, Article number: 2214 doi:10.1038/ncomms3214 (2013)

多层石墨烯压电效应理论模型与计算结果
Xu, Kang and Wang, Ke and Zhao, Wei and Bao, Wenzhong and Liu, Erfu and Ren, Yafei and Wang, Miao and Fu, Yajun and Zeng, Junwen and Li, Zhaoguo and others
Nature Communications 6, Article number: 8119 doi:10.1038/ncomms9119 (2015)

通过有机制备的氮原子掺杂的多空石墨具有显著的锂阳极性能
Zheng, Fangcai and Yang, Yang and Chen, Qianwang
Nature Communications 5, Article number: 5261 doi:10.1038/ncomms6261 (2014)

使用拉曼散射区别表面上相邻分子
Jiang, Song and Zhang, Yao and Zhang, Rui and Hu, Chunrui and Liao, Menghan and Luo, Yi and Yang, Jinlong and Dong, Zhenchao and Hou, JG
Nature Nanotechnology 10, 865–869 (2015) doi:10.1038/nnano.2015.170

氧掺杂硼氮纳米管密度泛函(DFT)计算
Gou, Gaoyang and Pan, Bicai and Shi, Lei
J. Am. Chem. Soc., 2009, 131 (13), pp 4839–4845

两维定向无序6-Nitrospiropyran分子在Au表面的吸附与手性特征DFT计算
Huang, Tian and Hu, Zhenpeng and Zhao, Aidi and Wang, Haiqian and Wang, Bing and Yang, Jinlong and Hou, J. G.
J. Am. Chem. Soc., 2007, 129 (13), pp 3857–3862

边缘修饰的之字型石墨烯纳米带DFT计算
Kan, Er-jun and Li, Zhenyu and Yang, Jinlong and Hou, J. G.
J. Am. Chem. Soc., 2008, 130 (13), pp 4224–4225

基于HSE06泛函对2维半金属MnPSe3纳米片的DFT计算 
Li, Xingxing and Wu, Xiaojun and Yang, Jinlong
J. Am. Chem. Soc., 2014, 136 (31), pp 11065–11069

基于La(Mn0.5Zn0.5)AsO层状结构与第一性原理计算设计可行的半金属材料
Li, Xingxing and Wu, Xiaojun and Yang, Jinlong
J. Am. Chem. Soc., 2014, 136 (15), pp 5664–5669

石墨氧化切割机制的第一性原理计算
Li, Zhenyu and Zhang, Wenhua and Luo, Yi and Yang, Jinlong and Hou, Jian Guo
J. Am. Chem. Soc., 2009, 131 (18), pp 6320–6321

氢修饰的超高电导超薄TiS2纳米片的DFT计算
Lin, Chenwen and Zhu, Xiaojiao and Feng, Jun and Wu, Changzheng and Hu, Shuanglin and Peng, Jing and Guo, Yuqiao and Peng, Lele and Zhao, Jiyin and Huang, Jianliu and others
J. Am. Chem. Soc., 2013, 135 (13), pp 5144–5151

内嵌金属富勒烯的有机叠氮化合物的第一性原理计算
Liu, Tong-Xin and Wei, Tao and Zhu, San-E and Wang, Guan-Wu and Jiao, Mingzhi and Yang, Shangfeng and Bowles, Faye L and Olmstead, Marilyn M and Balch, Alan L
J. Am. Chem. Soc., 2012, 134 (29), pp 11956–11959

O2分子在Pd纳米晶上吸附过程的DFT计算
Long, Ran and Mao, Keke and Ye, Xiaodong and Yan, Wensheng and Huang, Yaobing and Wang, Jianyong and Fu, Yao and Wang, Xisheng and Wu, Xiaojun and Xie, Yi and others
J. Am. Chem. Soc., 2013, 135 (8), pp 3200–3207

Ni催化的azoles与aryl carboxylates耦合相互作用机理的DFT计算
Lu, Qianqian and Yu, Haizhu and Fu, Yao
J. Am. Chem. Soc., 2014, 136 (23), pp 8252–8260

晶格错配诱导的非线性石墨烯增长
Wu, Ping and Jiang, Huijun and Zhang, Wenhua and Li, Zhenyu and Hou, Zhonghuai and Yang, Jinlong
J. Am. Chem. Soc., 2012, 134 (13), pp 6045–6051

候选自旋输运材料：一维过渡金属-笨三明治聚合物的第一性原理计算
Xiang, Hongjun and Yang, Jinlong and Hou, J. G. and Zhu, Qingshi
J. Am. Chem. Soc., 2006, 128 (7), pp 2310–2314

BiOCl单晶纳米片在紫外光照下表面结构相关的O分子活化过程DFT计算
Zhao, Kun and Zhang, Lizhi and Wang, Jiajun and Li, Qunxiang and He, Weiwei and Yin, Jun Jie
J. Am. Chem. Soc., 2013, 135 (42), pp 15750–15753

基于Ga2N纳米层获取二维自由电子气体的第一性原理计算
Zhao, Songtao and Li, Zhenyu and Yang, Jinlong
J. Am. Chem. Soc., 2014, 136 (38), pp 13313–13318

改进的电子非弹性平均自由程计算
Da, B and Shinotsuka, H and Yoshikawa, H and Ding, ZJ and Tanuma, S
Phys. Rev. Lett. 113, 063201 (2014)

基于surface-functionalized boron-nitride (BN) bilayer (F-BNBN-H)材料的红外光催化水分解
Li, Xingxing and Li, Zhenyu and Yang, Jinlong
Phys. Rev. Lett. 113, 063201 (2014)

有序晶粒边界的范霍夫奇异态显著增强石墨烯的电导性能
Ma, Chuanxu and Sun, Haifeng and Zhao, Yeliang and Li, Bin and Li, Qunxiang and Zhao, Aidi and Wang, Xiaoping and Luo, Yi and Yang, Jinlong and Wang, Bing and others
Phys. Rev. Lett. 112, 226802 (2014)

小体系噪声效应诱导新的第三种基因动力学稳态
Ma, Rui and Wang, Jichao and Hou, Zhonghuai and Liu, Haiyan
Phys. Rev. Lett. 109, 248107 (2012)

石墨烯外延生长原子尺度的机理研究
Wu, Ping and Zhang, Yue and Cui, Ping and Li, Zhenyu and Yang, Jinlong and Zhang, Zhenyu
Phys. Rev. Lett. 114, 216102 2015

与江淮汽车合作研究汽车安全问题，江淮和悦获“中国C-CNAP五星安全认证”