Javier Oller

A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art… #compchem #chemistry #Science

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@henry_gonzalezr @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Gracias. Se consideran los núcleos con posiciones definidas. A partir de esta posición del núcleo/átomo (Ejemplo coordenada x,y,z ) se realiza un desplazamiento nuclear para obtener una nueva posición nuclear. Al final contemplo un estado antes y otro después del desplazamiento.

@Jav_Oller @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Interesante trabajo, ¿la parte nuclear es para núcleos puntuales, o consideras el caso de un núcleo finito?

Hi @LatinXChem, presenting my work "Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals" at #LatinXChem23 #LatinXChemComp #Comp137 @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT #DFT

@lrincon66 @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thanks. For the Eqs. 20 and 26, you just need the LUMO or HOMO energies and the atom condensed Fukui functions. All of that considering a nuclear displacement (delta R) that could be for example related to a molecular vibration.

@Jav_Oller @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Hi @Jav_Oller, excellent work. How do you intend to investigate changes in local nucleophilicity and electrophilicity?

@GustavMondragon @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thanks. We consider electronic orbital Fukui functions which are based on electron density. In the FMO case, they are equal to the HOMO or LUMO electron density. The basis set dependence could be present in the Eq. (24) due to the unnocupied molecular orbitals.

@Jav_Oller @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Great work. I was wondering about the basis set dependence of your model. To my understanding, original Fukui functions are more basis independent due they are based on electron density

@Trujillo_Group @LatinXChem @digital_rsc @PCCP @ChemRxiv @LufacIDT Thanks . The evaluation of the nuclear Fukui functions depend on the orbitals energies and the electronic orbital Fukui functions from the system of study. And these properties depend on the position of the nucleus/atom considering the delta R. Also could check the reference 7

hi

Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals pubs.aip.org/aip/jcp/articl…

@DptoExtranjeria Hola, me comunico con ustedes debido a que hace mas de 6 meses realice el pago de mi visa y hasta la fecha no he podido descargar el estampado electronico. Podrian ayudarme al respecto. Gracias.

A contar del 1° mayo de 2021, las solicitudes de Visa por primera vez y cambio de Visa deberán ser enviadas únicamente vía correo postal al clasificador N°8, Correo Central, Santiago, para todas las Gobernaciones Provinciales del país.

#compchem Good read: Solvation of simple ions in water at extreme conditions doi.org/10.1063/5.0046…

Rick Heller, my former colleague @HarvardCCB used to have this as Heller’s rule #1. “Most papers have no new good ideas. If you have more than one good new idea never stick them in a single paper, as people will never remember the paper for more than one of them” (paraphrasing)

Researchers use #electrostaticcharge to assemble particles into materials mimicking gemstones, #salt @nature phys.org/news/2020-04-e…

Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide pubs.acs.org/doi/abs/10.102…

Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds onlinelibrary.wiley.com/doi/abs/10.100…

Happy Birthday to Sir Isaac Newton, born #onthisday (according to the Gregorian calendar) in 1643. Newton discovered the law of universal gravitation, the three laws of motion, is credited for co-developing calculus, and invented the first working reflecting telescope.

#OnThisDay in 1901, the first transatlantic wireless transmission, the letter 'S' in Morse code, is received by Guglielmo Marconi: bit.ly/2PvMNyE

#OnThisDay in 1922, Albert Einstein was named the winner of the 1921 Nobel Prize in Physics. He won the prize 'for his services to theoretical physics, and especially for his discovery of the law of the photoelectric effect': bit.ly/2Cgnomu

@DptoExtranjeria Estimados, Consulta: Pedi una cita el dia 19 de mayo 2019 para renovacion de visa, en ese momento no habia disponibilidad y quede en lista de espera. Hasta la fecha no he recibido respuesta alguna. Que debo hacer al respecto para regularizar mi situacion.

[Hilo] Término de Proceso de Regularización Extraordinario: 22 de octubre de 2019 a las 23:59 hrs. Consulta el estado de tu visa en tramites.extranjeria.gob.cl.