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Density functional theory calculations of nitrogen and oxygen equilibrium isotope fractionations in NO3--NO2--H2O aqueous system reveal inverse kinetic isotope effects during nitrite oxidation 期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 139, 页码: 11
作者:  He YY(何雨旸);  Li, Long
Adobe PDF(4204Kb)  |  收藏  |  浏览/下载：131/29  |  提交时间：2022/07/18
Reduced partition function ratio  Nitrate reduction  Water-droplet model  Solvent effect  Inverse kinetic isotope effect  
Predicting nitrogen and oxygen kinetic isotope effects of nitrate reduction by periplasmic dissimilatory nitrate reductase 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2021, 卷号: 293, 页码: 224-239
作者:  He YY(何雨旸);  Zhang, Yining;  Zhang, Siting;  Liu, Yun
Adobe PDF(1099Kb)  |  收藏  |  浏览/下载：307/89  |  提交时间：2021/03/03
Transition state theory  Density functional theory  Cutoff model  Solvent effect  Molybdenum enzyme  
Predicting equilibrium intramolecular isotope distribution within a large organic molecule by the cutoff calculation 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2020, 卷号: 269, 页码: 292-302
作者:  He YY(何雨旸);  Bao HM;  Liu Y
Adobe PDF(2359Kb)  |  收藏  |  浏览/下载：223/56  |  提交时间：2020/03/11
Reduced partition function ratio  Position-specific isotope composition  KIE  Solvent effect  CoA