Mineral/water interfaces characterized by Ab initio molecular dynamics: Making the link between structure and SFG vibrational spectroscopy

被引：0
|
作者：
Gaigeot, Marie [1 ]
机构：
[1] Univ Evry Val dEssonne, LAMBE, UMR8587, Bures Sur Yvette, France
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
146
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics
    Sun, Jian
    Bousquet, David
    Forbert, Harald
    Marx, Dominik
    JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (11):
  • [22] Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations
    Nagata, Yuki
    Yoshimune, Seiji
    Hsieh, Cho-Shuen
    Hunger, Johannes
    Bonn, Mischa
    PHYSICAL REVIEW X, 2015, 5 (02):
  • [23] Structure and vibrational spectroscopy of salt water/air interfaces: Predictions from classical molecular dynamics simulations
    Brown, EC
    Mucha, M
    Jungwirth, P
    Tobias, DJ
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (16): : 7934 - 7940
  • [24] Ab Initio Molecular Dynamics Study of Aqueous Solutions of Magnesium and Calcium Nitrates: Hydration Shell Structure, Dynamics and Vibrational Echo Spectroscopy
    Das, Banshi
    Chandra, Amalendu
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (02): : 528 - 544
  • [25] A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
    Lesnicki, Dominika
    Sulpizi, Marialore
    JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (25): : 6604 - 6609
  • [26] Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
    Le, Jia-Bo
    Chen, Ao
    Li, Lang
    Xiong, Jing-Fang
    Lan, Jinggang
    Liu, Yun-Pei
    Iannuzzi, Marcella
    Cheng, Jun
    JACS AU, 2021, 1 (05): : 569 - 577
  • [27] Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
    Heenen, Hendrik H.
    Gauthier, Joseph A.
    Kristoffersen, Henrik H.
    Ludwig, Thomas
    Chan, Karen
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (14):
  • [28] Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics
    Chen, Ao
    Le, Jia-Bo
    Kuang, Yongbo
    Cheng, Jun
    JOURNAL OF CHEMICAL PHYSICS, 2022, 157 (09):
  • [29] Pathways for Electron Transfer at MgO-Water Interfaces from Ab Initio Molecular Dynamics
    Ding, Zhutian
    Goldsmith, Zachary K.
    Selloni, Annabella
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2022, 144 (04) : 2002 - 2009
  • [30] Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra
    Sun, Jian
    Forbert, Harald
    Bosquet, David
    Marx, Dominik
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING, GARCHING/MUNICH 2009: TRANSACTIONS OF THE FOURTH JOINT HLRB AND KONWIHR REVIEW AND RESULTS WORKSHOP, 2010, : 699 - 708
12345