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Christian F. A. Negre
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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
2642020
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
1262017
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
1102018
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
1062013
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
682013
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
682012
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
622014
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
592014
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
572013
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
542012
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
532015
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
522015
Dynamical simulation of the optical response of photosynthetic pigments
MB Oviedo, CFA Negre, CG Sánchez
Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010
462010
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
432012
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
422013
Detecting multiple communities using quantum annealing on the D-Wave system
CFA Negre, H Ushijima-Mwesigwa, SM Mniszewski
Plos one 15 (2), e0227538, 2020
412020
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
412015
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
392015
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
382014
Quantum dynamical simulations of local field enhancement in metal nanoparticles
CFA Negre, EM Perassi, EA Coronado, CG Sanchez
Journal of Physics: Condensed Matter 25 (12), 125304, 2013
372013
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