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Two-state diabatic potential energy surfaces of ClH2 based on nonadiabatic couplings with neural networks 期刊论文  OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 36, 页码: 20372-20383
作者:  
Yin, Zhengxi;  Guan, Yafu;  Fu, Bina;  Zhang, Dong H.
  |  收藏  |  浏览/下载:42/0  |  提交时间:2019/12/02
Enhanced reactivity of fluorine with para-hydrogen in cold interstellar clouds by resonance-induced quantum tunnelling 期刊论文  OAI收割
NATURE CHEMISTRY, 2019, 卷号: 11, 期号: 8, 页码: 744-749
作者:  
Yang, Tiangang;  Huang, Long;  Xiao, Chunlei;  Chen, Jun;  Wang, Tao
  |  收藏  |  浏览/下载:50/0  |  提交时间:2019/12/02
Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 (2)A ' states of LiFH 期刊论文  OAI收割
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 26, 页码: 14205-14213
作者:  
Guan, Yafu;  Zhang, Dong H.;  Guo, Hua;  Yarkony, David R.
  |  收藏  |  浏览/下载:32/0  |  提交时间:2019/12/02
Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description 期刊论文  OAI收割
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 期号: 20, 页码: 9
作者:  
Zhang, Zhaojun;  Gatti, Fabien;  Zhang, Dong H.
  |  收藏  |  浏览/下载:43/0  |  提交时间:2019/12/02
An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction 期刊论文  OAI收割
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 卷号: 40, 期号: 10, 页码: 1151-1160
作者:  
Liu, Shu;  Xu, Xin;  Chen, Jun;  Zhang, Dong H.
  |  收藏  |  浏览/下载:324/0  |  提交时间:2019/06/20
An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction 期刊论文  iSwitch采集
Journal of computational chemistry, 2019, 卷号: 40, 期号: 10, 页码: 1151-1160
作者:  
Xu, Xin;  Chen, Jun;  Liu, Shu;  Zhang, Dong H.
收藏  |  浏览/下载:303/0  |  提交时间:2019/05/08
Charting a course for chemistry 期刊论文  OAI收割
NATURE CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 286-294
作者:  
Zarbin, Aldo J. G.;  Aspuru-Guzik, Alan;  Baik, Mu-Hyun;  Balasubramanian, Shankar;  Banerjee, Rahul
  |  收藏  |  浏览/下载:111/0  |  提交时间:2019/06/20
Selective Hydrodeoxygenation of Guaiacol to Phenolics by Ni/Anatase TiO2 Catalyst Formed by Cross-Surface Migration of Ni and TiO2 期刊论文  OAI收割
ACS CATALYSIS, 2019, 卷号: 9, 期号: 4, 页码: 3551-3563
作者:  
Chen, Shanyong;  Kung, Harold H.;  Zhang, Z. Conrad;  Zhang, Xiaoqiang;  Yan, Peifang
  |  收藏  |  浏览/下载:84/0  |  提交时间:2019/06/20
Charting a course for chemistry 期刊论文  iSwitch采集
Nature chemistry, 2019, 卷号: 11, 期号: 4, 页码: 286-294
作者:  
Aspuru-Guzik, Alan;  Baik, Mu-Hyun;  Balasubramanian, Shankar;  Banerjee, Rahul;  Bart, Suzanne
收藏  |  浏览/下载:105/0  |  提交时间:2019/05/08
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics 期刊论文  iSwitch采集
New journal of physics, 2019, 卷号: 21, 页码: 11
作者:  
Vargas-Hernandez, R. A.;  Guan, Y.;  Zhang, D. H.;  Krems, R., V
收藏  |  浏览/下载:53/0  |  提交时间:2019/05/08