| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020 | 429 | 2020 |
| Graph partitioning using quantum annealing on the d-wave system H Ushijima-Mwesigwa, CFA Negre, SM Mniszewski Proceedings of the Second International Workshop on Post Moores Era …, 2017 | 163 | 2017 |
| Eigenvector centrality for characterization of protein allosteric pathways CFA Negre, UN Morzan, HP Hendrickson, R Pal, GP Lisi, JP Loria, ... Proceedings of the National Academy of Sciences 115 (52), E12201-E12208, 2018 | 138 | 2018 |
| S0-State Model of the Oxygen-Evolving Complex of Photosystem II R Pal, CFA Negre, L Vogt, R Pokhrel, MZ Ertem, GW Brudvig, VS Batista Biochemistry 52 (44), 7703-7706, 2013 | 114 | 2013 |
| Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors JD Blakemore, MW Mara, MN Kushner-Lenhoff, ND Schley, SJ Konezny, ... Inorganic chemistry 52 (4), 1860-1871, 2013 | 73 | 2013 |
| Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells MB Oviedo, X Zarate, CFA Negre, E Schott, R Arratia-Pérez, CG Sánchez The journal of physical chemistry letters 3 (18), 2548-2555, 2012 | 69 | 2012 |
| Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates CFA Negre, KJ Young, MB Oviedo, LJ Allen, CG Sánchez, ... Journal of the American Chemical Society 136 (46), 16420-16429, 2014 | 63 | 2014 |
| Substitution of a hydroxamic acid anchor into the MK-2 dye for enhanced photovoltaic performance and water stability in a DSSC C Koenigsmann, TS Ripolles, BJ Brennan, CFA Negre, M Koepf, ... Physical chemistry chemical physics 16 (31), 16629-16641, 2014 | 63 | 2014 |
| Detecting multiple communities using quantum annealing on the D-Wave system CFA Negre, H Ushijima-Mwesigwa, SM Mniszewski Plos one 15 (2), e0227538, 2020 | 62 | 2020 |
| Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance CFA Negre, RL Milot, LA Martini, W Ding, RH Crabtree, ... The Journal of Physical Chemistry C 117 (46), 24462-24470, 2013 | 60 | 2013 |
| Quantum dynamics of light-induced charge injection in a model dye–nanoparticle complex CFA Negre, VC Fuertes, MB Oviedo, FY Oliva, CG Sánchez The Journal of Physical Chemistry C 116 (28), 14748-14753, 2012 | 57 | 2012 |
| Accurate Line Shapes from Sub-1 cm–1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature AL Mifflin, L Velarde, J Ho, BT Psciuk, CFA Negre, CJ Ebben, MA Upshur, ... The Journal of Physical Chemistry A 119 (8), 1292-1302, 2015 | 56 | 2015 |
| Crucial role of nuclear dynamics for electron injection in a dye–semiconductor complex A Monti, CFA Negre, VS Batista, LGC Rego, HJM de Groot, F Buda The Journal of Physical Chemistry Letters 6 (12), 2393-2398, 2015 | 55 | 2015 |
| Dynamical simulation of the optical response of photosynthetic pigments MB Oviedo, CFA Negre, CG Sánchez Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010 | 48 | 2010 |
| Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS … CL Anfuso, D Xiao, AM Ricks, CFA Negre, VS Batista, T Lian The Journal of Physical Chemistry C 116 (45), 24107-24114, 2012 | 46 | 2012 |
| Interfacial electron transfer in photoanodes based on phosphorus (v) porphyrin sensitizers co-deposited on SnO 2 with the Ir (III) Cp* water oxidation precatalyst PK Poddutoori, JM Thomsen, RL Milot, SW Sheehan, CFA Negre, ... Journal of Materials Chemistry A 3 (7), 3868-3879, 2015 | 45 | 2015 |
| A theoretical study of the optical properties of nanostructured TiO2 VC Fuertes, CFA Negre, MB Oviedo, FP Bonafé, FY Oliva, CG Sánchez Journal of Physics: Condensed Matter 25 (11), 115304, 2013 | 44 | 2013 |
| A hybrid approach for solving optimization problems on small quantum computers R Shaydulin, H Ushijima-Mwesigwa, CFA Negre, I Safro, SM Mniszewski, ... Computer 52 (6), 18-26, 2019 | 43 | 2019 |
| Single molecule rectification induced by the asymmetry of a single frontier orbital W Ding, CFA Negre, L Vogt, VS Batista Journal of chemical theory and computation 10 (8), 3393-3400, 2014 | 42 | 2014 |
| Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide W Ding, M Koepf, C Koenigsmann, A Batra, L Venkataraman, CFA Negre, ... Journal of chemical theory and computation 11 (12), 5888-5896, 2015 | 40 | 2015 |
Susan MniszewskiScientist, Los Alamos National LaboratoryVerified email at lanl.gov
