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J. Chem. Theory Comput., 2013, 9, 2950–2958
Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc, Thomas Heine
- DOI:
http://dx.doi.org/10.1021/ct400235w
Spectroscopic Distinctions between Two Types of Ce3+ Ions in X2-Y2SiO5: A Theoretical Investigation
Jun Wen, Chang-Kui Duan, Lixin Ning, Yucheng Huang, Shengbao Zhan, Jie Zhang, Min Yin
- DOI:
http://dx.doi.org/10.1021/jp5050207
J. Phys. Chem. C, 2014, 118, 14739–14748
D−π–A Porphyrin Sensitizers with π-Extended Conjugation for Mesoscopic Solar Cells
Jianfeng Lu, Bingyan Zhang, Huailiang Yuan, Xiaobao Xu, Kun Cao, Jin Cui, Shuangshuang Liu, Yan Shen, Yibing Cheng, Jie Xu, Mingkui Wang
- DOI:
http://dx.doi.org/10.1021/jp5014829
Заранее спасибо.