共 50 条
- [31] Computational characterization of solar interfaces: Coupling ab initio molecular dynamics and first-principles spectroscopyABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251Galli, Giulia
- [32] Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperatureEUROPEAN PHYSICAL JOURNAL B, 2017, 90 (09):Sediki, HayetSimon, PatrickHadjadj, AomarKrallafa, Abdelghani M.
- [33] Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperatureThe European Physical Journal B, 2017, 90Hayet SedikiPatrick SimonAomar HadjadjAbdelghani M. Krallafa
- [34] An ab initio molecular dynamics study on hydrogen bonds between water moleculesJOURNAL OF CHEMICAL PHYSICS, 2012, 136 (16):Pan, ZhangChen, JingLu, GangGeng, Yi-ZhaoZhang, HuiJi, Qing
- [35] PHYS 274-Dynamically averaged vibrational spectroscopy in protonated and hydroxide water clusters: Insights from ab initio molecular dynamicsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234Iyengar, Srinivasan S.
- [36] Vibrational spectroscopy of hydroxylated α-Al2O3(0001) surfaces with and without water: An ab initio molecular dynamics studyJOURNAL OF CHEMICAL PHYSICS, 2018, 149 (01):Melani, GiacomoNagata, YukiWirth, JonasSaalfrank, Peter
- [37] 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
- [38] CO2 activation at Au(110)-water interfaces: An ab initio molecular dynamics studyJOURNAL OF CHEMICAL PHYSICS, 2021, 155 (13):Qin, XuepingVegge, TejsHansen, Heine Anton
- [39] Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics SimulationJOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (42): : 13291 - 13300Carr, J. K.Buchanan, L. E.Schmidt, J. R.Zanni, M. T.Skinner, J. L.
- [40] In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamicsJOURNAL OF CHEMICAL PHYSICS, 2007, 127 (13):Walker, Brent G.Marzari, NicolaMolteni, Carla