共 50 条
- [1] Ab initio rigid water:: Effect on water structure, ion hydration, and thermodynamicsPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (18) : 2153 - 2162Leung, KevinRempe, Susan B.
- [2] Ab initio molecular dynamics study of formate ion hydrationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (01) : 344 - 351Leung, KRempe, SB
- [3] Ab initio molecular dynamics calculations of ion hydration free energiesJOURNAL OF CHEMICAL PHYSICS, 2009, 130 (20):Leung, KevinRempe, Susan B.von Lilienfeld, O. Anatole
- [4] Hydration of Li+ ion.: An ab initio molecular dynamics simulationJOURNAL OF CHEMICAL PHYSICS, 2001, 114 (07): : 3120 - 3126Lyubartsev, APLaasonen, KLaaksonen, A
- [5] Structural and Dynamical Nature of Hydration Shells of the Carbonate Ion in Water: An Ab Initio Molecular Dynamics StudyJOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (04): : 1495 - 1504Yadav, SushmaChandra, Amalendu
- [6] Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulationsJOURNAL OF CHEMICAL PHYSICS, 2010, 132 (19):Cauet, EmilieBogatko, StuartWeare, John H.Fulton, John L.Schenter, Gregory K.Bylaska, Eric J.
- [7] Electron hydration dynamics in water clusters:: A direct ab initio molecular dynamics approachJOURNAL OF CHEMICAL PHYSICS, 2006, 125 (14):Tachikawa, Hiroto
- [8] Ab initio molecular dynamics study of the hydration of the formohydroxamate anionBIOPHYSICAL CHEMISTRY, 2006, 124 (03) : 222 - 228Leung, Kevin
- [9] Hydration and translocation of an excess proton in water clusters:: An ab initio molecular dynamics studyPRAMANA-JOURNAL OF PHYSICS, 2005, 65 (04): : 763 - 768Bankura, AChandra, A
- [10] An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ionCHEMICAL PHYSICS, 2014, 445 : 105 - 112Choudhuri, Jyoti RoyChandra, Amalendu