Sökresultat - "First principles molecular dynamics"

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  1. 1
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    Academic Journal

    Bridging the Gap between Molecular Simulations and Surface Complexation Modeling for Heterogeneous Surfaces: A Case Study with Uranium and Arsenic Adsorption on Clay Minerals

    Gao, Pengyuan, Liu, Xiandong, Guo, Zhijun, Tournassat, Christophe

    Environmental Science & Technology. 58(51):22733-22743

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  2. 2
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    Academic Journal

    Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7

    B. Ghosh, Dipta, B. Karki, Bijaya, Wang, Jianwei

    Physics and Chemistry of Minerals. 52(1)

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  3. 3
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    Academic Journal

    Acid–Base Properties of Cis-Vacant Montmorillonite Edge Surfaces: A Combined First-Principles Molecular Dynamics and Surface Complexation Modeling Approach

    Gao, Pengyuan, Liu, Xiandong, Guo, Zhijun, Tournassat, Christophe

    Environmental Science & Technology. 57(3):1342-1352

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  4. 4
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    Academic Journal

    Effects of transition metals (V, Cr, Mn, Fe and Ni) doping on magnetic properties of Co-based amorphous alloys

    Shuwei Lu, Haiming Duan, Qiang Li, Chuntao Chang

    Journal of Materials Research and Technology, Vol 33, Iss , Pp 193-203 (2024)

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  5. 5
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    Conference

    Atomic Structure, Vibrational Spectrum and Mechanical Properties of Amorphous AlBN

    Shevchenko, R. V., Ivashchenko, V. I., Shevchenko, V. I.

    2021 IEEE 11th International Conference Nanomaterials: Applications & Properties (NAP) Nanomaterials: Applications & Properties (NAP), 2021 IEEE 11th International Conference. :1-4 Sep, 2021

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  6. 6
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    Academic Journal

    Structural, thermodynamic, electronic, optical and mechanical properties of amorphous BCxN1-x: A first-principles study

    Ivashchenko, V.I., Turchi, P.E.A., Shevchenko, V.I., Gorb, Leonid, Leszczynski, Jerzy

    In Journal of Non-Crystalline Solids 15 August 2025 662

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  7. 7
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    Academic Journal

    First-principles molecular dynamics evaluation of the electroreduction kinetics of Nd from molten LiCl-KCl salt on different liquid metals

    Ding, Xuemin, Wang, Yafei, Wu, Biao, Zhang, Xinyu, Guo, Shaoqiang, Zhuo, Weiqian

    In Journal of Nuclear Materials February 2025 606

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  8. 8
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    Academic Journal

    Fluid-mineral titanium isotope fractionation: Computational and empirical results with implications for mineral deposits

    Emproto, Christopher, Mathur, Ryan, Sun, Mingguang, Simon, Adam C., Godfrey, Linda

    In Geochimica et Cosmochimica Acta 1 February 2025 390:251-263

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  9. 9
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    Academic Journal

    Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations

    Zhang, Yingchun, Liu, Xiandong, Cheng, Jun, Lu, Xiancai

    Environmental Science & Technology. 55(23):15921-15928

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  10. 10
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    Academic Journal

    Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling

    Gao, Pengyuan, Liu, Xiandong, Guo, Zhijun, Tournassat, Christophe

    American Mineralogist. 109(7):1162-1170

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  11. 11
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    Academic Journal

    The Hugoniot curve and sound velocity of forsterite to 1200 GPa

    Song, Jian, Sun, Liang, Zhang, Huan, Duan, Xiaoxi, Guan, Zanyang, Zhang, Lu, Feng, Xiaokang, Yang, Weiming, Liu, Hao, Yang, Mengsheng, Li, Yulong, Yang, Dong, Wang, Zhebin, Yang, Jiamin, Yang, Wenge, Sekine, Toshimori, Zhang, Youjun, Zhao, Zongqing, Wu, Zhongqing

    In Geoscience Frontiers January 2025 16(1)

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  12. 12
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    Academic Journal

    Equation of state and thermodynamic properties of liquid Fe-O in the Earth’s outer core

    Xie, Miaoxu, Fu, Jie, Belonoshko, Anatoly B.

    In Geoscience Frontiers January 2025 16(1)

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  13. 13
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    Academic Journal

    First-principles calculations concerning ferromagnetism in Q-carbon

    Yue, Qiang, Yokoya, Takayoshi, Muraoka, Yuji

    In Diamond & Related Materials January 2025 151

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  14. 14
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    Periodical

    This result is restricted to LU affiliated users only.

  15. 15
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    Academic Journal

    Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters

    Icare Morrot-Woisard, Emile K. Nguyen, Nicolas Vukadinovic, Mauro Boero

    Carbon Trends, Vol 17, Iss , Pp 100410- (2024)

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  16. 16
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    Academic Journal

    Li4–x Ge1–x P x O4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries

    Gilardi, E., Materzanini, G., Kahle, L., Döbeli, M., Lacey, S., Cheng, X., Marzari, N., Pergolesi, D., Hintennach, A., Lippert, T.

    ACS Applied Energy Materials. 3(10):9910-9917

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  17. 17
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    Academic Journal

    First-Principles Study on the Cation-Dependent Electrochemical Stabilities in Li/Na/K Hydrate-Melt Electrolytes

    Miyazaki, Kasumi, Takenaka, Norio, Watanabe, Eriko, Yamada, Yuki, Tateyama, Yoshitaka, Yamada, Atsuo

    ACS Applied Materials & Interfaces. 12(38):42734-42738

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  18. 18
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    Academic Journal

    Equilibrium Sn isotope fractionation between aqueous Sn and Sn-bearing minerals: Constrained by first-principles calculations

    Sun, Mingguang, Mathur, Ryan, Gao, Caihong, Chen, Yanjing, Yuan, Shunda

    American Mineralogist. 109(2):265-273

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  19. 19
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    Academic Journal

    Understanding the unique geochemical behavior of Sc in the interaction with clay minerals

    Zhang, Yingchun, Liu, Xiandong, Lu, Xiancai, Wang, Rucheng

    American Mineralogist. 109(1):167-173

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  20. 20
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    Academic Journal

    Structure and Properties of Albite Melt at High Pressures

    Bajgain, Suraj K., Mookherjee, Mainak

    ACS Earth and Space Chemistry. 4(1):1-13

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