Christian Francisco Negre

Affiliations: 
Los Alamos National Laboratory, Los Alamos, NM, United States 
Area:
Computational Chemistry
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"Christian Negre"
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Publications

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Hourahine B, Aradi B, Blum V, et al. (2020) DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of Chemical Physics. 152: 124101
Kleiner K, Nair-Kanneganti A, Negre C, et al. (2018) Modeling solid-liquid interfaces using next generation quantum molecular dynamics Bulletin of the American Physical Society
Koepf M, Koenigsmann C, Ding W, et al. (2016) Controlling the rectification properties of molecular junctions through molecule-electrode coupling. Nanoscale. 8: 16357-16362
Niklasson AM, Mniszewski SM, Negre CF, et al. (2016) Graph-based linear scaling electronic structure theory. The Journal of Chemical Physics. 144: 234101
Negre CF, Mniszewski SM, Cawkwell MJ, et al. (2016) Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations. Journal of Chemical Theory and Computation
Ding W, Koepf M, Koenigsmann C, et al. (2015) Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 11: 5888-96
Monti A, Negre CF, Batista VS, et al. (2015) Crucial Role of Nuclear Dynamics for Electron Injection in a Dye-Semiconductor Complex. The Journal of Physical Chemistry Letters. 6: 2393-8
Mifflin AL, Velarde L, Ho J, et al. (2015) Accurate line shapes from sub-1 cm(-1) resolution sum frequency generation vibrational spectroscopy of α-pinene at room temperature. The Journal of Physical Chemistry. A. 119: 1292-302
Ding W, Negre CF, Vogt L, et al. (2014) Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal of Chemical Theory and Computation. 10: 3393-400
Negre CF, Young KJ, Oviedo MB, et al. (2014) Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates. Journal of the American Chemical Society. 136: 16420-9
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