The study of charge transport through increasingly complex small molecules will benefit from
a detailed understanding of how contaminants from the environment affect molecular …

We report a full self-consistent ab initio calculation of the current-voltage curve and the
conductance of thiolate capped polyynes in contact with gold electrodes. We find the …

A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum
chemical techniques are adapted to compute the Green's function derivatives with respect to …

Two new complexes [CuI3 (L1) I3] n (1, L1= 2, 5-bis (4-pyridyl)-1, 3, 4-oxadiazole) and [CuI3
(L2) I2] n (2, L2= 2, 5-bis (4-pyridyl)-1, 2, 4-triazolate) are controllably formed by using …

We investigate, at a density functional level, the electric characteristics of 18 complexes of
cobalt phthalocyanine (CoPc) and cobalt tetraaminephthalocyanine (CoTAPc) adsorbed on …

A theoretical study was performed to understand the structures and properties of C60− gold
nanocontacts. In this investigation, C60 was sandwiched between gold clusters. In the …

Molecules that resemble a semiconductor diode depletion zone are those with an intrinsic
electric dipole, which were suggested as potential electronic devices. However, so far, no …

We report three types of nonplanar conformations, α, β, and γ, for a neutral isolated
oligoaniline molecule as well as for an oligoaniline with Au and Pd atoms attached at its …

The present work reports for the first time quantitative structure− property relationships,
derived at the benchmark CCSD (T)/cc-PVTZ level of theory that estimate the static …

Here a dry method of forming non-destructive multiple metal contacts to constitute molecular
junctions is proposed for the first time. Silver (Ag) metal dots on a flexible sheet are prepared …