SERS and DFT investigations of methyl 4‑bromo-1H-pyrrole-2-carboxylate adsorbed on silver and gold substrates: In perspective of biosensor applications

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

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Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

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Absolute electronegativity and hardness correlated with molecular orbital theory

Ralph G. Pearson · Proceedings of the National Academy of Sciences · 1986 · 1.7K citations · Full text

Natural Sciences, Chemistry, Physics +16

Synthesis and structural study of polypyrroles prepared in the presence of surfactants

Mária Omastová, Miroslava Trchová, Jana Kovářová et al. · Synthetic Metals · 2002 · 649 citations

Natural Sciences, Chemistry, Materials Science +12

Surface raman electromagnetic enhancement factors for molecules at the surface of small isolated metal spheres: The determination of adsorbate orientation from sers relative intensities

J. A. Creighton · Surface Science · 1983 · 491 citations

Natural Sciences, Chemistry, Physics +17