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Diversity of behavior after collisions of Sn and Si nanoparticles found using a new Density-Functional Tight-Binding model

Autor: Ruderman, Andrés, Oviedo, M. B., Paz, S. A., Leiva, E. P. M.

We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using Molecular Dynami

Externí odkaz: http://arxiv.org/abs/2308.01250

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Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas

Autor: Ilawe, Niranjan V., Oviedo, M. Belén, Wong, Bryan M.

Publikováno v: Journal of Chemical Theory and Computation, 13, 3442 (2017)

Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, densit

Externí odkaz: http://arxiv.org/abs/1803.01234

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Accurate Electron Affinities and Orbital Energies of Anions from a Non-Empirically Tuned Range-Separated Density Functional Theory Approach

Autor: Anderson, Lindsey N., Oviedo, M. Belén, Wong, Bryan M.

Publikováno v: Journal of Chemical Theory and Computation, 13, 1656 (2017)

The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate density functio

Externí odkaz: http://arxiv.org/abs/1803.01218

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Optical Properties of Graphene Nanoflakes: Shape Matters

Autor: Wettstein, Candela Mansilla, Bonafé, Franco P., Oviedo, M. Belén, Sánchez, Cristián G.

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer simulations,

Externí odkaz: http://arxiv.org/abs/1512.00489

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Disrupting the wall accumulation of human sperm cells by artificial corrugation

Autor: Guidobaldi, H. A., Jeyaram, Y., Condat, C. A., Oviedo, M., Berdakin, I., Moshchalkov, V. V., Giojalas, L. C., Silhanek, A. V., Marconi, V. I.

Publikováno v: Biomicrofluidics 9, 024122 (2015)

Many self-propelled microorganisms are attracted to surfaces. This makes their dynamics in restricted geometries very different from that observed in the bulk. Swimming along walls is beneficial for directing and sorting cells, but may be detrimental

Externí odkaz: http://arxiv.org/abs/1501.01508

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