Publicaciones

@article{rabanal-le_exploring_nodate,

title = {Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects},

author = {Walter A Rabanal-Lé and William Tiznado and Edison Osorio and Franklin Ferraro},

doi = {10.1039/c7ra11449d},

abstract = {It is a well-known fact that theoretical methodologies play a crucial role to assure an adequate structural assignment of gas-phase clusters. Particularly, in heavy-element containing clusters the inclusion of relativistic effects (scalar and spin–orbit coupling) can significantly affect their chemistry. Therefore, these effects become the keystone on their structural determination. In our work, the way in which relativistic effects were treated, as well as their influence in the process of an adequate identification of lowest-energy isomer (the global minima – " GM " – energy structure), were evaluated in small lead clusters. The potential energy surfaces of small Pb n (n ¼ 3–10) clusters was explored by means of the gradient embedded genetic algorithm program (GEGA). Subsequently, the most stable isomers were re-optimized incorporating relativistic effects through two different approximations: (i) using relativistic effective core potentials (RECPs) or pseudopotentials, which mimics the scalar and spin–orbit coupling relativistic effects (SR and SO) of the core electrons; and (ii) using relativistic Hamiltonians (with proper all-electron basis sets), like, the zeroth-order regular approximation (ZORA) to the Dirac equation, in which the scalar (SR) and spin–orbit coupling (SOC) relativistic effects were also included. The results evidence that methodologies including SOC effect allow to identify the GM energy structure correctly in all the studied cases. Besides, the GEGA algorithm, using a modest RECP, provides good initial structures that become GM after re-optimization at the SOC level.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Clem2021,

title = {Central tropical Pacific convection drives extreme high temperatures and surface melt on the Larsen ice shelf},

author = {Kyle Clem and Deniz Bozkurt and Daemon Kennett and John King and John Turner},

url = {https://doi.org/10.21203/rs.3.rs-712751/v1},

doi = {10.21203/rs.3.rs-712751/v1},

publisher = {Research Square Platform LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Yaez2021,

title = {Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction},

author = {Osvaldo Yañez and Rodrigo Báez-Grez and Diego Inostroza and Ricardo Pino-Rios and Walter A. Rabanal-León and Julia Contreras-García and Carlos Cardenas and William Tiznado},

url = {https://doi.org/10.1021/acs.jcim.1c00605},

doi = {10.1021/acs.jcim.1c00605},

journal = {Journal of Chemical Information and Modeling},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CuestaAstroz2021,

title = {Filtering of Data-Driven Gene Regulatory Networks Using Drosophila melanogaster as a Case Study},

author = {Yesid Cuesta-Astroz and Guilherme Gischkow Rucatti and Leandro Murgas and Carol D. SanMartín and Mario Sanhueza and Alberto J. M. Martin},

url = {https://doi.org/10.3389/fgene.2021.649764},

doi = {10.3389/fgene.2021.649764},

journal = {Frontiers in Genetics},

volume = {12},

publisher = {Frontiers Media SA},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rauch2021,

title = {Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials},

author = {Tomáš Rauch and Francisco Munoz and Miguel A. L. Marques and Silvana Botti},

url = {https://doi.org/10.1103/physrevb.104.064105},

doi = {10.1103/physrevb.104.064105},

journal = {Physical Review B},

volume = {104},

number = {6},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bravo2021,

title = {Projected increases in surface melt and ice loss for the Northern and Southern Patagonian Icefields},

author = {Claudio Bravo and Deniz Bozkurt and Andrew N. Ross and Duncan J. Quincey},

url = {https://doi.org/10.1038/s41598-021-95725-w},

doi = {10.1038/s41598-021-95725-w},

journal = {Scientific Reports},

volume = {11},

number = {1},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jaras2021,

title = {Extending the integrate-and-fire model to account for metabolic dependencies},

author = {Ismael Jaras and Taiki Harada and Marcos E. Orchard and Pedro E. Maldonado and Rodrigo C. Vergara},

url = {https://doi.org/10.1111/ejn.15326},

doi = {10.1111/ejn.15326},

journal = {European Journal of Neuroscience},

volume = {54},

number = {4},

pages = {5249--5260},

publisher = {Wiley},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Amigo2021b,

title = {Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses},

author = {N. Amigo},

url = {https://doi.org/10.1080/08927022.2021.1967345},

doi = {10.1080/08927022.2021.1967345},

journal = {Molecular Simulation},

pages = {1--8},

publisher = {Informa UK Limited},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{MejaCorts2021b,

title = {Fractional discrete vortex solitons},

author = {Cristian Mejía-Cortés and Mario I. Molina},

url = {https://doi.org/10.1364/ol.421970},

doi = {10.1364/ol.421970},

journal = {Optics Letters},

volume = {46},

number = {10},

pages = {2256},

publisher = {The Optical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}