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Modulation of molecular orbitals is useful to tune the performance of electron/spin transport in molecular systems.We begin with discussing the effects of external fields on molecular electronic and spintronic devices.Electron/spin transport phenomena in molecular electronic/spintronic devices [1,2] and graphene nanoribbon spin valves [3] are discussed based on density functional theory (DFT) coupled to non-equilibrium Green function theory (NEGF).The non-collinear spin states for the open systems are taken into account in a self-consistent manner with the NEGF approach by using the Postrans program package [2-4].