Polarizabilities of π-conjugated chains revisited: improved results from broken-symmetry range-separated DFT and new CCSD (T) benchmarks MB Oviedo, NV Ilawe, BM Wong Journal of chemical theory and computation 12 (8), 3593-3602, 2016 | 96 | 2016 |
Isolation of pristine electronics grade semiconducting carbon nanotubes by switching the rigidity of the wrapping polymer backbone on demand Y Joo, GJ Brady, MJ Shea, MB Oviedo, C Kanimozhi, SK Schmitt, ... ACS nano 9 (10), 10203-10213, 2015 | 89 | 2015 |
Donor–acceptor polymers with tunable infrared photoresponse AE London, L Huang, BA Zhang, MB Oviedo, J Tropp, W Yao, Z Wu, ... Polymer Chemistry 8 (19), 2922-2930, 2017 | 83 | 2017 |
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 | 79 | 2012 |
Accurate electron affinities and orbital energies of anions from a nonempirically tuned range-separated density functional theory approach LN Anderson, MB Oviedo, BM Wong Journal of Chemical Theory and Computation 13 (4), 1656-1666, 2017 | 74 | 2017 |
Confined lithium–sulfur reactions in narrow-diameter carbon nanotubes reveal enhanced electrochemical reactivity C Fu, MB Oviedo, Y Zhu, A von Wald Cresce, K Xu, G Li, ME Itkis, ... ACS nano 12 (10), 9775-9784, 2018 | 70 | 2018 |
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, 2014 | 69 | 2014 |
Effect of quantum tunneling on the efficiency of excitation energy transfer in plasmonic nanoparticle chain waveguides NV Ilawe, MB Oviedo, BM Wong Journal of Materials Chemistry C 6 (22), 5857-5864, 2018 | 66 | 2018 |
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 | 66 | 2012 |
Real-time quantum dynamics of long-range electronic excitation transfer in plasmonic nanoantennas NV Ilawe, MB Oviedo, BM Wong Journal of chemical theory and computation 13 (8), 3442-3454, 2017 | 58 | 2017 |
Optical properties of graphene nanoflakes: Shape matters C Mansilla Wettstein, FP Bonafé, MB Oviedo, CG Sánchez The Journal of Chemical Physics 144 (22), 2016 | 57 | 2016 |
Dynamical simulation of the optical response of photosynthetic pigments MB Oviedo, CFA Negre, CG Sánchez Physical Chemistry Chemical Physics 12 (25), 6706-6711, 2010 | 55 | 2010 |
Giant Raman response to the encapsulation of sulfur in narrow diameter single-walled carbon nanotubes G Li, C Fu, MB Oviedo, M Chen, X Tian, E Bekyarova, ME Itkis, BM Wong, ... Journal of the American Chemical Society 138 (1), 40-43, 2016 | 54 | 2016 |
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework UN Morzan, FF Ramírez, MB Oviedo, CG Sánchez, DA Scherlis, ... The Journal of chemical physics 140 (16), 2014 | 49 | 2014 |
Transition Dipole Moments of the Qy Band in Photosynthetic Pigments MB Oviedo, CG Sánchez The Journal of Physical Chemistry A 115 (44), 12280-12285, 2011 | 49 | 2011 |
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 | 48 | 2013 |
Real-time quantum dynamics reveals complex, many-body interactions in solvated nanodroplets MB Oviedo, BM Wong Journal of chemical theory and computation 12 (4), 1862-1871, 2016 | 47 | 2016 |
Bioelectrochemical sensing of promethazine with bamboo-type multiwalled carbon nanotubes dispersed in calf-thymus double stranded DNA EN Primo, MB Oviedo, CG Sánchez, MD Rubianes, GA Rivas Bioelectrochemistry 99, 8-16, 2014 | 37 | 2014 |
Ring currents modulate optoelectronic properties of aromatic chromophores at 25 T B Kudisch, M Maiuri, L Moretti, MB Oviedo, L Wang, DG Oblinsky, ... Proceedings of the National Academy of Sciences 117 (21), 11289-11298, 2020 | 26 | 2020 |
Field programmable gate arrays for enhancing the speed and energy efficiency of quantum dynamics simulations JM Rodrı́guez-Borbón, A Kalantar, SS Yamijala, MB Oviedo, W Najjar, ... Journal of chemical theory and computation 16 (4), 2085-2098, 2020 | 20 | 2020 |