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Gene|February 7, 2012
Experimental and theoretical study on the 1:1 supramolecular complexes of formamide with adrenalineTao Liu, Zhangyu Yu, Lingli Han, et al.
Journal of Molecular Graphics & Modelling|August 2, 2011
QM/MM studies on the glycosylation mechanism of rice BGlu1 β-glucosidaseJinhu Wang, Qianqian Hou, Lihua Dong, et al.
Physical Review Letters|February 7, 2007
How do oxygen molecules move into silver contacts and change their electronic transport properties?Yuanhua Qi, Daren Guan, Yuansheng Jiang, et al.
The Journal of Physical Chemistry. B|November 3, 2010
QM/MM study on the reaction mechanism of O6-alkylguanine-DNA alkyltransferaseQianqian Hou, Likai Du, Jun Gao, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|February 19, 2013
Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational propertiesWenqi Sun, Guozan Yuan, Jingxin Liu, et al.
Journal of Computational Chemistry|June 28, 2013
A polarizable ellipsoidal force field for halogen bondsLikai Du, Jun Gao, Fuzhen Bi, et al.
Computers in Biology and Medicine|January 27, 2012
Theoretical and experimental study on the molecular recognition of adrenaline by supramolecular complexation with crown ethersTao Liu, Lingli Han, Zhangyu Yu, et al.
Journal of Molecular Graphics & Modelling|March 26, 2013
Theoretical study on the degradation of ADP-ribose polymer catalyzed by poly(ADP-ribose) glycohydrolaseQianqian Hou, Xin Hu, Xiang Sheng, et al.
Journal of Molecular Modeling|October 26, 2018
Cleavage of the β-O-4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic studyYoutao Zhu, Zhe Han, Lijun Fu, et al.
The Journal of Physical Chemistry. A|May 31, 2014
Toward the development of the potential with angular distortion for halogen bond: a comparison of potential energy surfaces between halogen bond and hydrogen bondLili Wang, Jun Gao, Fuzhen Bi, et al.
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