Electron transmission through molecules and molecular interfaces
A Nitzan - Annual review of physical chemistry, 2001 - annualreviews.org
▪ Abstract Electron transmission through molecules and molecular interfaces has been a
subject of intensive research due to recent interest in electron-transfer phenomena …
subject of intensive research due to recent interest in electron-transfer phenomena …
The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description
SN Yaliraki, AE Roitberg, C Gonzalez… - The Journal of …, 1999 - pubs.aip.org
To study the electronic transport of molecular wire circuits, we present a time-independent
scattering formalism which includes an ab initio description of the molecular electronic …
scattering formalism which includes an ab initio description of the molecular electronic …
The quantum chemistry of loosely‐bound electrons
JM Herbert - Reviews in Computational Chemistry Volume 28, 2015 - Wiley Online Library
This chapter discusses excited electronic states of anions that possess enough energy to
access an electronic continuum, or in other words, excited states where the excitation …
access an electronic continuum, or in other words, excited states where the excitation …
Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions
S Feuerbacher, T Sommerfeld, R Santra… - The Journal of …, 2003 - pubs.aip.org
In continuation of Paper I of this work we describe a practical application of the combination
of complex absorbing potentials (CAPs) with Green's functions. We use a new approach for …
of complex absorbing potentials (CAPs) with Green's functions. We use a new approach for …
Species with negative electron affinity and standard DFT methods
DMA Vera, AB Pierini - Physical Chemistry Chemical Physics, 2004 - pubs.rsc.org
Concerned about the feasibility of traditional bound-electron models to properly describe
ground state anion surfaces, we calculated the negative electron affinity of a representative …
ground state anion surfaces, we calculated the negative electron affinity of a representative …
Ab initio evaluation of intramolecular electron transfer reactions in halobenzenes and stabilized derivatives
AB Pierini, DMA Vera - The Journal of Organic Chemistry, 2003 - ACS Publications
The potential energy surfaces for the fragmentation of the radical anions of p-
nitrochlorobenzene and p-and m-chloroacetophenones were explored using first principle …
nitrochlorobenzene and p-and m-chloroacetophenones were explored using first principle …
Interplay of topology and chemical stability on the electronic transport of molecular junctions
SN Yaliraki, MA Ratner - Annals of the New York Academy of …, 2002 - Wiley Online Library
The coherent electronic transport through molecular junctions is theoretically modeled. The
interplay of geometry, topology, and chemistry is explored within the Landauer picture of …
interplay of geometry, topology, and chemistry is explored within the Landauer picture of …
Koopmans′ Analysis of Chemical Hardness with Spectral‐Like Resolution
MV Putz - The Scientific World Journal, 2013 - Wiley Online Library
Three approximation levels of Koopmans′ theorem are explored and applied: the first
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …
Temporary anion states of p-benzoquinone: shape and core-excited resonances
HY Cheng, YS Huang - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The studies of shape and core-excited resonances are essential in the bonding and
electronic processes of quinones. So far, the experimental results of temporary anion states …
electronic processes of quinones. So far, the experimental results of temporary anion states …
Energy and lifetime of temporary anion states of uracil by stabilization method
HY Cheng, CW Chen - The Journal of Physical Chemistry A, 2011 - ACS Publications
To investigate the temporary anion states of uracil, density functional theory with
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …