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Nitrogen isotope fractionations among gaseous and aqueous NH4+ NH3, N-2, and metal-ammine complexes: Theoretical calculations and applications 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2021, 卷号: 295, 页码: 80-97
Authors:  Li, Long;  He YY(何雨旸);  Zhang, Zhe;  Liu, Yun
Adobe PDF(870Kb)  |  Favorite  |  View/Download：279/90  |  Submit date：2021/03/30
Nitrogen isotope fractionation  Ammonium  Metal-ammine complex  Ammonia degassing  Hydrothermal fluid  
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
Authors:  He YY(何雨旸);  Zhang, Yining;  Zhang, Siting;  Liu, Yun
Adobe PDF(1099Kb)  |  Favorite  |  View/Download：344/104  |  Submit date：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
Authors:  He YY(何雨旸);  Bao HM;  Liu Y
Adobe PDF(2359Kb)  |  Favorite  |  View/Download：255/66  |  Submit date：2020/03/11
Reduced partition function ratio  Position-specific isotope composition  KIE  Solvent effect  CoA