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Polarization Effects on the Cellulose Dissolution in Ionic Liquids: Molecular Dynamics Simulations with Polarization Model and Integrated Tempering Enhanced Sampling Method 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2017
Kan, Zigui; Zhu, Qang; Yang, Lijiang; Huang, Zhixiong; Jin, Biaobing; Ma, Jing
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Yang, Y. Isaac; Zhang, Jun; Che, Xing; Yang, Lijiang; Gao, Yi Qin
收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03
From Thermodynamics to Kinetics: Enhanced Sampling of Rare Events 期刊论文
ACCOUNTS OF CHEMICAL RESEARCH, 2015
Yang, Lijiang; Liu, Cheng-Wen; Shao, Qiang; Zhang, Jun; Gao, Yi Qin
收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03
Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015
Sun, Geng; Jiang, Hong
收藏  |  浏览/下载：8/0  |  提交时间：2017/12/03
Understanding the Microsolvation of Salts in Molecular Clusters 期刊论文
国际量子化学杂志, 2015
Liu, Cheng-Wen; Gao, Yi Qin
收藏  |  浏览/下载：4/0  |  提交时间：2015/11/10
Probing the intermolecular interactions of aromatic amides containing N-heterocycles and triptycene 期刊论文
crystengcomm, 2014
Cheng, Nongyi; Yan, Qifan; Liu, Shuai; Zhao, Dahui
收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11
Adsorption of water molecules on sodium chloride trimer 期刊论文
theoretical chemistry accounts, 2014
Liu, Cheng-Wen; Hou, Gao-Lei; Zheng, Wei-Jun; Gao, Yi Qin
收藏  |  浏览/下载：5/0  |  提交时间：2015/11/10
Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surface 期刊论文
journal of chemical physics, 2014
Yang, Mingjun; Yang, Lijiang; Gao, Yiqin; Hu, Hao
收藏  |  浏览/下载：5/0  |  提交时间：2015/11/11
Dynamics of spontaneous flipping of a mismatched base in DNA duplex 期刊论文
proceedings of the national academy of sciences of the united states of america, 2014
Yin, Yandong; Yang, Lijiang; Zheng, Guanqun; Gu, Chan; Yi, Chengqi; He, Chuan; Gao, Yi Qin; Zhao, Xin Sheng
收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11
Discriminating trpzip2 and trpzip4 peptides' folding landscape using the two-dimensional infrared spectroscopy: A simulation study 期刊论文
journal of chemical physics, 2014
Wu, Tianmin; Zhang, Ruiting; Li, Huanhuan; Yang, Lijiang; Zhuang, Wei
收藏  |  浏览/下载：4/0  |  提交时间：2015/11/11

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