共 50 条
- [21] Ab initio molecular dynamics simulationsJOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) : 12878 - 12887Tuckerman, MEUngar, PJvonRosenvinge, TKlein, ML
- [22] Entropy of Liquid Water from Ab Initio Molecular DynamicsJOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (48) : 14190 - 14195Zhang, CuiSpanu, LeonardoGalli, Giulia
- [23] Semiclassical tunneling rates from ab initio molecular dynamicsJOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (31) : 6055 - 6059Ben-Nun, MMartínez, TJ
- [24] Computing vibrational spectra from ab initio molecular dynamicsPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (18) : 6608 - 6622Thomas, MartinBrehm, MartinFligg, ReinholdVoehringer, PeterKirchner, Barbara
- [25] Electronic spectra of Ti(IV) in zeolites: An ab initio approachCHEMPHYSCHEM, 2005, 6 (07) : 1237 - 1239Fois, EGamba, ATabacchi, G
- [26] Zirconium phase diagram from ab initio molecular dynamicsCOMPUTATIONAL MATERIALS SCIENCE, 2024, 241Chirkov, P. V.Eltsov, G. S.Karavaev, A. V.Dremov, V. V.Mirzoev, A. A.
- [27] Semiclassical Tunneling Rates From Ab Initio Molecular DynamicsJournal of Physical Chemistry A, 103 (31): : 1 - 6059Ben-Nun, M.Martinez, Todd J.
- [28] 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.
- [29] Structure and diffusion in liquid complex hydrides via ab initio molecular dynamicsPHYSICAL REVIEW B, 2012, 86 (17)Farrell, David E.Wolverton, C.
- [30] Ab Initio Molecular Dynamics of Temporary Anions Using Complex Absorbing PotentialsJOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (36) : 8477 - 8483Gyamfi, Jerryman A.Jagau, Thomas-C.