C
Carlos Gonzalez
Researcher at National Institute of Standards and Technology
Publications - 45
Citations - 1352
Carlos Gonzalez is an academic researcher from National Institute of Standards and Technology. The author has contributed to research in topics: Coffea canephora & Ab initio. The author has an hindex of 19, co-authored 45 publications receiving 1289 citations.
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The injecting energy at molecule/metal interfaces: Implications for conductance of molecular junctions from an ab initio molecular description
TL;DR: In this article, a time-independent scattering formalism is presented to study the electronic transport of molecular wire circuits, which includes an ab initio description of the molecular electronic structure and an estimate for the injecting energy of the electron onto the molecule by varying the distance between the molecule and the attached gold clusters.
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Reaction Kinetics in Ionic Liquids: Pulse Radiolysis Studies of 1-Butyl-3-methylimidazolium Salts
TL;DR: In this paper, experiments were carried out with liquid 1-butyl-3-methylimidazolium (BMI+) in solution under various conditions, and the reduced species exhibits an absorption peak at 323 nm (e = 5.9 × 103 L mol-1 cm-1).
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A Quantum Chemistry Study of the van der Waals Dimers of Benzene, Naphthalene, and Anthracene: Crossed (D2d) and Parallel-Displaced (C2h) Dimers of Very Similar Energies in the Linear Polyacenes
Carlos Gonzalez,Edward C. Lim +1 more
TL;DR: In this article, the ground-state structures and binding energies of benzene, naphthalene, and anthracene have been made at the MP2/6-31G and MP2 6-31+G levels of theory.
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Evaluation of the Hartree−Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials
Carlos Gonzalez,Edward C. Lim +1 more
TL;DR: In this paper, the Hartree−Fock dispersion (HFD) model for aromatic clusters has been evaluated by comparing the HFD/6-31G intermolecular potentials with the MP2/6 -31G potentials for dimers of four aromatic hydrocarbons (benzene, naphthalene, anthracene, and pyrene).
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High-Level Computational Study of the Stereoelectronic Effects of Substituents on Alkene Epoxidations with Peroxyformic Acid
TL;DR: In this article, an unsymmetrical transition structure for 1,3-butadiene with an order of magnitude difference in the carbon−oxygen bond distances of 0.305 A at the QCISD/6-31G* level was found.