共 50 条
- [22] Introduction to density-functional theory and ab-initio molecular dynamicsQUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 2002, 21 (02): : 97 - 104Car, R
- [23] Density functional theory for efficient ab initio molecular dynamics simulations in solutionJOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (06) : 662 - 666Fattebert, JLGygi, F
- [24] Ab initio molecular simulations with numeric atom-centered orbitalsCOMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (11) : 2175 - 2196Blum, VolkerGehrke, RalfHanke, FelixHavu, PaulaHavu, VilleRen, XinguoReuter, KarstenScheffler, Matthias
- [26] LIMITED EXPANSION GAUSSIAN LOBE ORBITALS IN AB-INITIO STUDIES OF ATOMS AND MOLECULESJOURNAL OF CHEMICAL PHYSICS, 1971, 55 (04): : 1690 - &GRIMMELM.EKCHESICK, JP
- [27] Optimized molecular integration schemes for density functional theory ab initio molecular dynamics simulationsCHEMICAL PHYSICS LETTERS, 1996, 255 (1-3) : 187 - 194Termath, VSauer, J
- [28] Towards a possible Ab initio molecular mechanics.: Transferability of density matrix elementsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (13) : 2539 - 2555Tchougreeff, A. L.Tokmachev, A. M.Mayer, I.
- [29] Controlling the shape and flexibility of arylamides: A combined ab initio, ab initio molecular dynamics, and classical molecular dynamics studyJOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (08): : 3517 - 3526Pophristic, VVemparala, SIvanov, ILiu, ZWKlein, MLDeGrado, WF
- [30] Ab initio molecular dynamics simulations of molecular crystalsMATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 1996, 408 : 477 - 488Tuckerman, MEvonRosenvinge, TKlein, ML