共 50 条
- [31] An ab initio molecular dynamics study of benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the soluteJOURNAL OF CHEMICAL PHYSICS, 2019, 151 (04):Choudhary, AshuChandra, Amalendu
- [32] Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics SimulationsMOLECULES, 2024, 29 (11):Balicki, MateuszSmiechowski, Maciej
- [33] Ab initio molecular dynamics simulation of LiBr association in waterJOURNAL OF CHEMICAL PHYSICS, 2000, 113 (23): : 10676 - 10684Izvekov, SPhilpott, MR
- [34] Entropy of Liquid Water from Ab Initio Molecular DynamicsJOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (48): : 14190 - 14195Zhang, CuiSpanu, LeonardoGalli, Giulia
- [35] Ab-initio molecular dynamics simulation of water clustersSCIENCE REPORTS OF THE RESEARCH INSTITUTES TOHOKU UNIVERSITY SERIES A-PHYSICS CHEMISTRY AND METALLURGY, 1996, 41 (02): : 175 - 182Ikeshoji, TAihara, TOhno, KKawazoe, Y
- [36] Ab initio molecular dynamics simulations of shock properties of waterABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 25 - 25Goldman, NirMundy, Christopher J.Kuo, I. Feng W.Reed, Evan J.Fried, Laurence E.Curioni, Alessandro
- [37] Ab initio molecular orbital study on molecular and hydration structures of ectoineJOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (38): : 7505 - 7511Suenobu, KNagaoka, MYamabe, TNagata, S
- [38] Ab initio molecular dynamics simulation of hydration and ion-exchange processes in low Al-zeolitesMICROPOROUS AND MESOPOROUS MATERIALS, 2001, 42 (01) : 1 - 19Benco, LDemuth, THafner, JHutschka, F
- [39] Ab initio molecular dynamics simulations of molecular crystalsMATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 1996, 408 : 477 - 488Tuckerman, MEvonRosenvinge, TKlein, ML
- [40] Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network PotentialJOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (30): : 6587 - 6595Xu, MingyuanZhu, TongZhang, John Z. H.