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Apparent isotope effects of reversible enzymatic reactions 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2024, 卷号: 370, 页码: 188-198./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Thullner, Martin;  Qin, Rui;  Pearson, Ann
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Rayleigh Distillation Model  Isotope fractionation factor  Reverse Michaelis-Menten kinetics  Bonded isotope effect  Batch experiment  
Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文
ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun
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paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition  
A review of machine learning in geochemistry and cosmochemistry: Method improvements and applications 期刊论文
APPLIED GEOCHEMISTRY, 2022, 卷号: 140, 页码: 13./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Zhou, You;  Wen, Tao;  Zhang, Shuang;  Huang, Fang;  Zou, Xinyu;  Ma, Xiaogang;  Zhu, Yueqin
Adobe PDF(1705Kb)  |  Favorite  |  View/Download：415/151  |  Submit date：2022/07/18
LIBS  XAFS  Mapping  Water  soil prediction  Molecular machine learning  Reactive-transport modeling  
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./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Li, Long
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Reduced partition function ratio  Nitrate reduction  Water-droplet model  Solvent effect  Inverse kinetic isotope effect  
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./通讯作者：Li, Long
Authors:  Li, Long;  He YY(何雨旸);  Zhang, Zhe;  Liu, Yun
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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./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Zhang, Yining;  Zhang, Siting;  Liu, Yun
Adobe PDF(1099Kb)  |  Favorite  |  View/Download：439/122  |  Submit date：2021/03/03
Transition state theory  Density functional theory  Cutoff model  Solvent effect  Molybdenum enzyme  
Ideas and perspectives: the same carbon behaves like different elements - an insight into position-specific isotope distributions 期刊论文
BIOGEOSCIENCES, 2020, 卷号: 17, 期号: 19, 页码: 4785-4795./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Cao XB;  Bao HM
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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./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Bao HM;  Liu Y
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Reduced partition function ratio  Position-specific isotope composition  KIE  Solvent effect  CoA  
扩散体系下污染物降解途径的“升维”破译 会议论文
中国矿物岩石地球化学学会第17届学术年会, 中国浙江杭州, 2019年4月19-22日
Authors:  何雨旸;  鲍惠铭
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同位素动力学效应  分子尺度  同位素效应