Christian Francisco Negre - Publications

Los Alamos National Laboratory, Los Alamos, NM, United States 
Computational Chemistry

21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Negre CFA, Morzan UN, Hendrickson HP, Pal R, Lisi GP, Loria JP, Rivalta I, Ho J, Batista VS. Eigenvector centrality for characterization of protein allosteric pathways. Proceedings of the National Academy of Sciences of the United States of America. PMID 30530700 DOI: 10.1073/pnas.1810452115  0.68
2017 Jimenez-Martinez J, Negre CFA. Eigenvector centrality for geometric and topological characterization of porous media. Physical Review. E. 96: 013310. PMID 29347210 DOI: 10.1103/PhysRevE.96.013310  0.4
2016 Koepf M, Koenigsmann C, Ding W, Batra A, Negre CF, Venkataraman L, Brudvig GW, Batista VS, Schmuttenmaer CA, Crabtree RH. Controlling the rectification properties of molecular junctions through molecule-electrode coupling. Nanoscale. 8: 16357-16362. PMID 27722662 DOI: 10.1039/c6nr04830g  0.52
2016 Niklasson AM, Mniszewski SM, Negre CF, Cawkwell MJ, Swart PJ, Mohd-Yusof J, Germann TC, Wall ME, Bock N, Rubensson EH, Djidjev H. Graph-based linear scaling electronic structure theory. The Journal of Chemical Physics. 144: 234101. PMID 27334148 DOI: 10.1063/1.4952650  0.52
2016 Negre CF, Mniszewski SM, Cawkwell MJ, Bock N, Wall ME, Niklasson AM. Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 27267207 DOI: 10.1021/acs.jctc.6b00154  0.52
2015 Ding W, Koepf M, Koenigsmann C, Batra A, Venkataraman L, Negre CF, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 11: 5888-96. PMID 26642992 DOI: 10.1021/acs.jctc.5b00823  0.52
2015 Monti A, Negre CF, Batista VS, Rego LG, de Groot HJ, Buda F. Crucial Role of Nuclear Dynamics for Electron Injection in a Dye-Semiconductor Complex. The Journal of Physical Chemistry Letters. 6: 2393-8. PMID 26266622 DOI: 10.1021/acs.jpclett.5b00876  0.68
2015 Mifflin AL, Velarde L, Ho J, Psciuk BT, Negre CF, Ebben CJ, Upshur MA, Lu Z, Strick BL, Thomson RJ, Batista VS, Wang HF, Geiger FM. 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. PMID 25647092 DOI: 10.1021/jp510700z  0.52
2014 Ding W, Negre CF, Vogt L, Batista VS. Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal of Chemical Theory and Computation. 10: 3393-400. PMID 26588307 DOI: 10.1021/ct5004687  0.68
2014 Negre CF, Young KJ, Oviedo MB, Allen LJ, Sánchez CG, Jarzembska KN, Benedict JB, Crabtree RH, Coppens P, Brudvig GW, Batista VS. Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates. Journal of the American Chemical Society. 136: 16420-9. PMID 25337894 DOI: 10.1021/ja509270f  0.52
2014 Ding W, Negre CF, Palma JL, Durrell AC, Allen LJ, Young KJ, Milot RL, Schmuttenmaer CA, Brudvig GW, Crabtree RH, Batista VS. Linker rectifiers for covalent attachment of transition-metal catalysts to metal-oxide surfaces. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 1138-47. PMID 24668518 DOI: 10.1002/cphc.201400063  0.52
2013 Pal R, Negre CF, Vogt L, Pokhrel R, Ertem MZ, Brudvig GW, Batista VS. S0-State model of the oxygen-evolving complex of photosystem II. Biochemistry. 52: 7703-6. PMID 24125018 DOI: 10.1021/bi401214v  0.52
2013 Negre CF, Perassi EM, Coronado EA, Sánchez CG. Quantum dynamical simulations of local field enhancement in metal nanoparticles. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 125304. PMID 23449278 DOI: 10.1088/0953-8984/25/12/125304  0.52
2013 Fuertes VC, Negre CF, Oviedo MB, Bonafé FP, Oliva FY, Sánchez CG. A theoretical study of the optical properties of nanostructured TiO2. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 115304. PMID 23406993 DOI: 10.1088/0953-8984/25/11/115304  0.4
2013 Blakemore JD, Mara MW, Kushner-Lenhoff MN, Schley ND, Konezny SJ, Rivalta I, Negre CF, Snoeberger RC, Kokhan O, Huang J, Stickrath A, Tran LA, Parr ML, Chen LX, Tiede DM, et al. Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors. Inorganic Chemistry. 52: 1860-71. PMID 23383971 DOI: 10.1021/ic301968j  0.52
2013 Paz SA, Michoff ME, Negre CF, Olmos-Asar JA, Mariscal MM, Sánchez CG, Leiva EP. Anchoring sites to the STM tip can explain multiple peaks in single molecule conductance histograms. Physical Chemistry Chemical Physics : Pccp. 15: 1526-31. PMID 23238458 DOI: 10.1039/c2cp43811a  0.4
2012 Paz SA, Zoloff Michoff ME, Negre CF, Olmos-Asar JA, Mariscal MM, Sánchez CG, Leiva EP. Configurational Behavior and Conductance of Alkanedithiol Molecular Wires from Accelerated Dynamics Simulations. Journal of Chemical Theory and Computation. 8: 4539-45. PMID 26605613 DOI: 10.1021/ct3007327  0.4
2012 Oviedo MB, Zarate X, Negre CF, Schott E, Arratia-Pérez R, Sánchez CG. Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells. The Journal of Physical Chemistry Letters. 3: 2548-55. PMID 26295873 DOI: 10.1021/jz300880d  0.4
2011 Negre CF, Jara GE, Vera DM, Pierini AB, Sánchez CG. Detailed analysis of water structure in a solvent mediated electron tunneling mechanism. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 245305. PMID 21628786 DOI: 10.1088/0953-8984/23/24/245305  0.52
2010 Oviedo MB, Negre CF, Sánchez CG. Dynamical simulation of the optical response of photosynthetic pigments. Physical Chemistry Chemical Physics : Pccp. 12: 6706-11. PMID 20424789 DOI: 10.1039/b926051j  0.4
2008 Negre CF, Sánchez CG. Atomistic structure dependence of the collective excitation in metal nanoparticles. The Journal of Chemical Physics. 129: 034710. PMID 18647041 DOI: 10.1063/1.2955451  0.4
Show low-probability matches.