Density-functional method for nonequilibrium electron transport. Theoretical analysis of geometry-correlated conductivity of molecular wire. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. A new mixing of hartree-fock and local density functional theories. Strong conductance variation in conformationally constrained oligosilane tunnel junctions. First-principles study of rectification in bis-2-(5-ethynylthienyl) ethyne molecular junctions. Controlling the solid-state luminescence of gold(I) N-heterocyclic carbene complexes through changes in the structure of molecular aggregates. Luminescence color-tuning through polymorph doping: preparation of a white-emitting solid from a single gold(I)-isocyanide complex by simple precipitation. Simulation of resonant tunneling structures: origin of the I-V hysteresis and plateau-like structure. A novel design for porphyrin based D–s–A systems as molecular rectifiers. First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior. Theoretical studies of electron transport in thiophene dimer: effects of substituent group and heteroatom. Large spin rectifying and high-efficiency spin-filtering in superior molecular junction. Nonlinear electron transport in an asymmetric microjunction: a ballistic rectifier. Inorganic and organometallic molecular wires for single-molecule devices. Bias and molecular-length dependent odd-even effect of rectification in 4΄-methyl-2΄-bipyridyl-terminated n-alkanethiolate single-molecule diodes. High-bias negative differential resistance effect in pure, doped and co-doped carbon nanotubes connected to boron nitride nanotubes. Robust negative differential resistance and abnormal magnetoresistance effects in heteroatom-substituted zigzag c-graphyne nanoribbon homojunctions. Organic molecule with access to several redox states. Dynamic curvature nanochannel-based membrane with anomalous ionic transport behaviors and reversible rectification switch. A highly selective and recyclable NO-responsive nanochannel based on a spiroring opening-closing reaction strategy. The first principle study on the rectification of molecular junctions based on the alkyl-chain-modified phenyl benzothiophene derivative. Cramming more components onto integrated circuits. The First-principles Study on the Rectification of Molecular Junctions Based on the Alkyl-chain-modified Bipyrimidinyl(biphenyl isocyanide)gold(I). The first-principles isocyanide gold(I) compound alkyl chain rectifying ratioįund:This work was supported by the National Natural Science Foundation of China (21401023 ) The current-voltage (I-V) curves of all the systems in this work are illustrated by transmission spectra. Moreover, all the systems modified by alkyl group have obvious negative differential resistance behavior (NDR). Its maximum rectifying ratio is 2109, which is about 150 times more than that of the molecular junction based on the original M. The M1 molecular junction exhibits the best rectifying effect. Rectifying performance of Au/S-BPM-Au(I)CN-BP-S/Au molecular junction can be regulated by introducing alkyl chain. The asymmetric current-voltage characteristics have been obtained for the molecular junctions. Abstract Using density functional theory (DFT) combined with nonequilibrium Green΄s function investigates the electron-transport properties of several molecular junctions based on the bipyrimidinyl(biphenyl isocyanide)gold(I) molecule (BPM-Au(I)CN-BP), which is modified by one to three alkyl groups forming BPM-Au(I)CN-BP(CH2)n.