2 papers
physics.chem-ph2005
Activation entropy of electron transfer reactions
Anatoli A. Milischuk, Dmitry V. Matyushov, Marshall D. Newton
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and char…
cond-mat.mtrl-sci2004
Electronic structure of S-C6H5 self-assembled monolayers on Cu(111) and Au(111) substrates
Vasili Perebeinos, Marshall Newton
We use first principles density functional theory to calculate the electronic structure of the phenylthiolate (S-CH) self-assembled monolayer (SAM) on Cu(111) and Au(111) s…