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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, 2023, 页码: 142–155
Authors:  Yuyang He;  Caihong Gao;  Wei Wei;  Yun Liu
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Diffusional Isotope Effect Based on the Transition-State Theory of Interstitial Mechanism in Solids 期刊论文
ACS Earth and Space Chemistry, 2023, 卷号: 7, 页码: 28–40
Authors:  Xuefang Li;  Yining Zhang;  Yun Liu
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Interstitial Diffusion, Isotope Effect, Transition-state Theory, First-principles Calculations, Helium Diffusion, Forsterite  
Path-integral molecular dynamics predictions of equilibrium H and O isotope fractionations between brucite and water 期刊论文
Geochimica et Cosmochimica Acta, 2023, 卷号: 346, 页码: 207-222
Authors:  Caihong Gao;  Yining Zhang;  Qi Liu;  Yuhong Yang;  Yun Liu
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Boron isotope fractionation between B(OH)3 and B(OH)4- in aqueous solution: A theoretical investigation beyond the harmonic and Born-Oppenheimer approximations 期刊论文
Chemical Geology, 2023, 卷号: 627, 页码: 121455
Authors:  Xinya Yin;  Feixiang Liu;  Qi Liu;  Yining Zhang;  Caihong Gao;  Siting Zhang;  Moira K. Ridley;  Yun Liu
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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:  Yuyang He;  Yining Zhang;  Siting Zhang;  Yun Liu
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Planetary Environmental and Astrobiological Research Laboratory, School of Atmospheric Sciences, Sun Yat-sen University, Zhuhai, China, 2Center for Excellence in Comparative Planetology, Chinese Acade 期刊论文
Geochimica et Cosmochimica Acta, 2021, 卷号: 295, 页码: 80-97
Authors:  Long Li;  Yuyang He;  Zhe Zhang;  Yun Liu
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Theoretical calculation of position-specific carbon and hydrogen isotope equilibriums in butane isomers 期刊论文
Chemical Geology, 2021, 卷号: 561, 页码: 120031
Authors:  Qi Liu;  Xinya Yin;  Yining Zhang;  Maxime Julien;  Naizhong Zhang;  Alexis Gilbert;  Naohiro Yoshida;  Yun Liu
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First-principles calculations of equilibrium bromine isotope fractionations 期刊论文
Geochimica et Cosmochimica Acta, 2021, 卷号: 297, 页码: 65-81
Authors:  Caihong Gao;  Yun Liu
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Partial Deoxygenation and Dehydration of Ferric Oxyhydroxide in Earth's Subducting Slabs 期刊论文
Geophysical Research Letters, 2021, 卷号: 48, 期号: 17, 页码: e2021GL094446
Authors:  Bo Gan;  Youjun Zhang;  Yuqian Huang;  Xiaohong Li;  Qiming Wang;  Jun Li;  Yukuai Zhuang;  Yun Liu;  Gang Jiang
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Nitrogen isotope fractionations among gaseous and aqueous NH4+, NH3, N2, 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:  Long Li;  Yuyang He;  Zhe Zhang;  Yun Liu
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