Improving results by improving densities: Density-corrected density functional theory
Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …
materials, because they usually provide useful accuracy at much lower computational cost …
π-Conjugated cyanostilbene derivatives: a unique self-assembly motif for molecular nanostructures with enhanced emission and transport
π-Conjugated organic molecules represent an attractive platform for the design and
fabrication of a wide range of nano-and microstructures for use in organic optoelectronics …
fabrication of a wide range of nano-and microstructures for use in organic optoelectronics …
Dependence of single-molecule junction conductance on molecular conformation
Since it was first suggested that a single molecule might function as an active electronic
component, a number of techniques have been developed to measure the charge transport …
component, a number of techniques have been developed to measure the charge transport …
Hop** transport in conductive heterocyclic oligomers: reorganization energies and substituent effects
Molecular scale charge motion in disordered organic materials at ambient temperature
occurs via a hop**-type mechanism with rates dictated both by the charge transfer integral …
occurs via a hop**-type mechanism with rates dictated both by the charge transfer integral …
Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules
M Malagoli, JL Brédas - Chemical Physics Letters, 2000 - Elsevier
We compare the geometric and electronic structures of triphenylamine and N, N,′-diphenyl-
N, N′-bis (3-methylphenyl)-(1, 1′-biphenyl)-4, 4′-diamine (TPD), two widely used …
N, N′-bis (3-methylphenyl)-(1, 1′-biphenyl)-4, 4′-diamine (TPD), two widely used …
Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation …
B Champagne, EA Perpete… - The Journal of …, 1998 - pubs.aip.org
DFT schemes based on conventional and less conventional exchange-correlation (XC)
functionals have been employed to determine the polarizability and second …
functionals have been employed to determine the polarizability and second …
Performance of the Vienna ab initio simulation package (VASP) in chemical applications
Five different density functionals in combination with ultra-soft pseudopotentials and plane
wave basis sets were used to optimize the geometries of common chemical systems using …
wave basis sets were used to optimize the geometries of common chemical systems using …
Adsorption of polyaromatic backbone impacts the performance of anion exchange membrane fuel cells
The performance of anion exchange membrane fuel cells (AEMFCs) employing Pt or PtRu
electrocatalyst and ionomers with different polyaromatic backbones is correlated with the …
electrocatalyst and ionomers with different polyaromatic backbones is correlated with the …
Polymer nanofibers with outstanding thermal conductivity and thermal stability: fundamental linkage between molecular characteristics and macroscopic thermal …
Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are
highly desirable in heat transfer-critical applications such as thermal management, heat …
highly desirable in heat transfer-critical applications such as thermal management, heat …
Combined experimental and theoretical studies on the photophysical properties of cycloparaphenylenes
We studied the UV-vis absorption and fluorescence in solution/solid states of [n]
cycloparaphenylene ([n] CPP: n= 9, 12, 14, 15, and 16), and conducted theoretical studies to …
cycloparaphenylene ([n] CPP: n= 9, 12, 14, 15, and 16), and conducted theoretical studies to …