K
Ke-Li Han
Researcher at Dalian Institute of Chemical Physics
Publications - 492
Citations - 30389
Ke-Li Han is an academic researcher from Dalian Institute of Chemical Physics. The author has contributed to research in topics: Excited state & Potential energy surface. The author has an hindex of 82, co-authored 491 publications receiving 26199 citations. Previous affiliations of Ke-Li Han include University of Minnesota & California Institute of Technology.
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Journal ArticleDOI
Photophysical Properties of a Post-Self-Assembly Host/Guest Coordination Cage: Visible Light Driven Core-to-Cage Charge Transfer.
Yang Yang,Junsheng Chen,Jian Yong Liu,Guangjiu Zhao,Lei Liu,Ke-Li Han,Timothy R. Cook,Peter J. Stang +7 more
TL;DR: It is reported that the encapsulation of a chromophore by a metallacage dramatically enhances its photophysical properties, and the work herein provides insight into the CCCT phenomenon.
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Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene.
TL;DR: The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory and four minimum-energy conical intersections between the ground state and the lowest excited state are found to play important roles in the trans-cis and cis-trans isomerization processes.
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Time-dependent quantum wave packet studies of the F+HCl and F+DCl reactions
TL;DR: In this article, the effects of initial state excitation on the total reaction probabilities as a function of collision energy are investigated for reactions from various initial vibrational and rotational states of HCl and DCl.
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Ultra-low resistance at TTF-TCNQ organic interfaces
TL;DR: The conduction mechanism at the TTF-TCNQ organic hetero-interface is investigated by means of quantum mechanical (QM) calculations and the resistances are in good agreement with the experimental values.
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Density functional study on the mechanism of bicyclic guanidine-catalyzed Strecker reaction
TL;DR: The bicyclic guanidine-catalyzed Strecker reaction of HCN and methanimine is investigated using density functional theory with the B3LYP method and the aminoisoacetonitrile may not form due to the instability of the product.