共 50 条
- [21] Surface potential of water with ab initio molecular dynamicsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253Duignan, TimothyBaer, MarcelSchenter, GregoryMundy, Christopher
- [22] Metal-water interface formation: Thermodynamics from ab initio molecular dynamics simulationsJOURNAL OF CHEMICAL PHYSICS, 2024, 161 (04):Dominguez-Flores, FabiolaKiljunen, ToniGross, AxelSakong, SungMelander, Marko M.
- [23] Protein hydration water: Structure and thermodynamics.JOURNAL OF MOLECULAR LIQUIDS, 2002, 101 (1-3) : 27 - 33Smith, JCMerzel, FVerma, CSFischer, S
- [24] Ab initio molecular dynamics of ion solvation. The case of Be2+ in water Chem Phys Lett, 5-6 (360):
- [25] AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATERJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2012, 11 (05): : 1019 - 1032Chen, QiuboLiu, ZhifengWong, Chee How
- [26] Ab initio molecular dynamics of ion solvation. The case of Be2+ in waterCHEMICAL PHYSICS LETTERS, 1997, 273 (5-6) : 360 - 366Marx, DSprik, MParrinello, M
- [27] Structure and dynamics of hydrophobic hydration shells: A molecular description based on ab initio and classical molecular dynamics simulationsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250Duboue-Dijon, EliseStirnemann, GuillaumeLaage, Damien
- [28] Molecular Mechanism of Autodissociation in Liquid Water: Ab Initio Molecular Dynamics SimulationsJOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (24): : 4565 - 4571Joutsuka, Tatsuya
- [29] Dynamics in the hydration shell of Hg2+ ion:: classical and ab initio QM/MM molecular dynamics simulationsCHEMICAL PHYSICS LETTERS, 2003, 371 (3-4) : 438 - 444Kritayakornupong, CPlankensteiner, KRode, BM
- [30] Hydration and coordination of K+ solvation in water from ab initio molecular-dynamics simulationJOURNAL OF CHEMICAL PHYSICS, 2010, 132 (12):Liu, YiLu, HaigangWu, YanboHu, TuopingLi, Qiaoling