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Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited (2)sigma(+) state of OH by molecular hydrogen 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 151, 期号: 10, 页码: 25
作者:  Shu, Yinan;  Kryven, Joanna;  Sampaio de Oliveira-Filho, Antonio Gustavo;  Zhang, Linyao;  Song, Guo-Liang
收藏  |  浏览/下载：64/0  |  提交时间：2019/12/02
Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 36, 页码: 7847-7854
作者:  Yang, Li;  Sun, Lei;  Deng, Wei-Qiao
收藏  |  浏览/下载：55/0  |  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
NATURE CHEMISTRY, 2019, 卷号: 11, 期号: 8, 页码: 744-749
作者:  Yang, Tiangang;  Huang, Long;  Xiao, Chunlei;  Chen, Jun
收藏  |  浏览/下载：53/0  |  提交时间：2019/12/02
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics 期刊论文
New Journal of Physics, 2019, 卷号: 21, 期号: 2
作者:  Vargas-Hernández,R A;  Guan,Y;  Zhang,D H;  Krems,R V
收藏  |  浏览/下载：36/0  |  提交时间：2019/06/20
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics 期刊论文
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：55/0  |  提交时间：2019/05/08
Charge carrier transport dynamics in W/Mo-doped BiVO4: first principles-based mesoscale characterization 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2019, 卷号: 7, 期号: 7, 页码: 3054-3065
作者:  Dupuis, Michel;  Pasumarthi, Viswanath;  Liu, Taifeng;  Li, Can
收藏  |  浏览/下载：56/0  |  提交时间：2019/06/20
Charge carrier transport dynamics in w/mo-doped bivo4: first principles-based mesoscale characterization 期刊论文
Journal of materials chemistry a, 2019, 卷号: 7, 期号: 7, 页码: 3054-3065
作者:  Pasumarthi, Viswanath;  Liu, Taifeng;  Dupuis, Michel;  Li, Can
收藏  |  浏览/下载：63/0  |  提交时间：2019/05/08
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:  Zhou, Panwang
收藏  |  浏览/下载：24/0  |  提交时间：2019/06/20
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory 期刊论文
International journal of quantum chemistry, 2018, 卷号: 118, 期号: 23, 页码: 11
作者:  Zhou, Panwang
收藏  |  浏览/下载：40/0  |  提交时间：2019/05/08
Rate coefficients of the H + H2O2 -> H-2 + HO2 reaction on an accurate fundamental invariant-neural network potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 149, 期号: 17, 页码: 7
作者:  Lu, Xiaoxiao;  Meng, Qingyong;  Wang, Xingan;  Fu, Bina;  Zhang, Dong H.
收藏  |  浏览/下载：16/0  |  提交时间：2019/06/20

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