169 citations · 593 across the 39 of their papers we have counts for
40 papers
The Illusion of Simplicity: The Dramatic Failure of Koopmans Theorem for Antioxidants in Solvents -- The Ascorbic Acid Paradigm
Ioan Bâldea
Antioxidants operate in biological environments where solvent effects dramatically alter their redox properties. Using ascorbic acid (vitamin C) as a paradigmatic example, we prese…
Unlocking n-alk-1-ynes Conformers: Quantum "Trigger Finger" versus "Stiff Joint" Conformations
Ioan Bâldea
Molecular conformation in n-alk-1-ynes (CnA) is conventionally simplified to an all-planar structure. We report a comprehensive quantum chemical analysis revealing two near-isoener…
Dichotomy between Level Broadening and Level Coupling to Electrodes in Large Area EGaIn Molecular Junctions
Ioan Baldea
Choosing self-assembled monolayers (SAM) of fluorine terminated oligophenylenes adsorbed on gold as illustration, we show that a single level (molecular orbital, MO) model can exce…
Gaining insight into molecular tunnel junctions with a pocket calculator without I-V data fitting. Five-thirds protocol
Ioan Baldea
The proposed protocol is an attempt to meet the experimentalists' legitimate desire of reliably and easily extracting microscopic parameters from current-voltage measurements on mo…
Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions
Ioan Baldea
{Analytical equations like Richardson-Dushman's or Shockley's provided a general, if simplified conceptual background, which was widely accepted in conventional electronics and mad…
Can room temperature data for tunneling molecular junctions be analyzed within a theoretical framework assuming zero temperature?
Ioan Baldea
Routinely, experiments on tunneling molecular junctions report values of conductances () and currents () measured at room temperature. On the other side, theoretica…