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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
4292020
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
1632017
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
1382018
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
1142013
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
732013
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
692012
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
632014
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
632014
Detecting multiple communities using quantum annealing on the D-Wave system
CFA Negre, H Ushijima-Mwesigwa, SM Mniszewski
Plos one 15 (2), e0227538, 2020
622020
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
602013
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
572012
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
562015
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
552015
Dynamical simulation of the optical response of photosynthetic pigments
MB Oviedo, CFA Negre, CG Sánchez
Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010
482010
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
462012
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
452015
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
442013
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
432019
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
422014
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
402015
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