Related papers: First-principles study of phenyl ethylene oligomer…
We present current-voltage (I-V) curves for phenylene ethynylene oligomers between two Au surfaces computed using a Density Functional Theory/Green's Function approach. In addition to the parent molecule, two different substituents are…
The transport properties of unsubstituted and amino-substituted butanethiol molecules sandwiched between Au electrodes are investigated by using first-principles approaches. New states are observed around the Fermi levels when -NH2 is…
Electron transport properties of a biphenyl molecule are studied based on the Green's function formalism. The molecule is sandwiched between two metallic electrodes, where each benzene ring is threaded by a magnetic flux $\phi$. The results…
This study systematically investigates the regulation mechanisms of backbone topology (tri-/tetracyclic arenes), substitution positions, and functional groups on charge transport properties through molecular design of…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
We study the nonequilibrium spin current through a quantum dot consisting of two localized spin-1/2 coupled to two ferromagnetic insulators. The influence of an intra-dot magnetic field and exchange coupling, different dot-reservoir…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
The switching behaviour of stilbene molecular system (SMS) device is investigated with the help of non-equilibrium Green's function (NEGF) approach using first principles calculation. The transmission spectrum of cis-isomers confirmed that…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
Recently, rectifying direction inversion has been observed in dipyrimidinyl-diphenyl (PMPH) diblock molecular wire [J. Am. Chem. Soc. (2005) 127, 10456], and a protonation mechanism was suggested to explain this interesting phenomena. In…
We study the transport through a resonant level coupled to two leads with the latter being described by Wigner's random matrices. By taking appropriate thermodynamic limit before taking the long time limit, we obtain the stationary current…
The reduction of 4-nitrophenol (4-NiP) with sodium borohydride is widely used to benchmark heterogeneous catalysts, yet its kinetics are commonly oversimplified as pseudo-first-order. In reality, borohydride hydrolysis and hydrogenation by…
This work is devoted to the investigation of nontrivial transport properties in many-body quantum systems. Precisely, we study transport in the steady state of spin-1/2 Heisenberg XXZ chains, driven out of equilibrium by two magnetic baths…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
Phenomenological approach is developed in the theory of spin-valve type ferromagnetic junctions to describe exchange switching by current flowing perpendicular to interfaces. Forward and backward current switching effects are described and…
Spin transport properties of the one-dimensional Heisenberg antiferromagnetic spin systems for both $S=1/2$ and S=1 are studied by applying twisted boundary magnetic field. The spin current displays significantly different behavior of the…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…