37 citations · 104 across the 4 of their papers we have counts for
7 papers
(4,4')-Bipyridine in Vacuo and in Solvents: A Quantum Chemical Study of a Prototypical Floppy Molecule From a Molecular Transport Perspective
Ioan Bâldea, Horst Köppel, Wonfgang Wenzel
We report results of quantum chemical calculations for the neutral and anionic species of (4,4{'})-bipyridine (44BPY), a prototypical molecule with a floppy degree of freedom, plac…
Theoretical prediction of the importance of the 3B2 state in the dynamics of sulfur dioxide
Camille Lévêque, Richard Taïeb, Horst Köppel
While, the sulfur dioxide molecule has been extensively studied over the last decades, its photoexcitation dynamics is still unclear, due to its complexity, combining conical inter…
A physical limitation of the Wigner "distribution" function in transport
Ioan Baldea, Horst Koppel
We present an example revealing that the sign of the "momentum" of the Wigner "distribution" function is not necessarily associated with the direction of motion in th…
Reply to Comment on "Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests''
Ioan Baldea, Horst Koppel
In their Comment, Greer et al (i) put us in charge of a pretended wrong claim, which we never made in Phys.~Rev.~B {\bf 78}, 115315 (2008), where we criticized a method (DG)propose…
Sources of negative differential resistance in electric nanotransport
Ioan Baldea, Horst Koppel
A negative differential resistance (NDR) in the nanotransport is often ascribed to electron correlations. We present a simple example which demonstrates that finite electrode bandw…
Applying the extended molecule approach to correlated electron transport: important insight from model calculations
Ioan Baldea, Horst Koppel, Robert Maul +1
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrode…