Fernando Murillo @murillofmc

Computational Chemist. Postdoc at Cinvestav Mérida. I'm passionate about reaction mechanisms. Discovering God through Science. Seventh Day Adventist. Joined August 2016

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Fernando Murillo @murillofmc

9 months ago

@ColumnistaX @_LizVilchis @sdpnoticias @Claudiashein Excelente fichaje de SDP!!! ¡Bienvenida de vuelta @_LizVilchis, toda una crack!

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Gabriel Merino @theochemmerida

9 months ago

Our latest study explores the PES of the dianion B10H14(2-), revealing a more stable B10H10(2-)⋯2H2 complex, 21.5 kcal/mol lower in energy than the known arachno structure. Kudos to @gerardo0339 @murillofmc @FOrtizChi @jbarrozom and Alejandro Vásquez doi.org/10.1515/pac-20…

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Gabriel Merino @theochemmerida

10 months ago

Zeise's salt, the first organometallic compound synthesized (1825), is σ-aromatic. This study is the result of a fruitful collaboration with Ankur @AnkurKGuha, Marieta @mafernan9, and Mesias @MesiasOrozco, and has just been published in @InorgChem doi.org/10.1021/acs.in…

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Gabriel Merino @theochemmerida

11 months ago

Exciting news! Eyringpy 3.0 is now available. This release adds Variational Transition State Theory (VTST) and the Hindered Rotor Model for kinetic rate constants. @VioletaDzib @alanqf22 @FOrtizChi theochemmerida.org/eyringpy

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Fernando Murillo @murillofmc

a year ago

@ximena_pinchel Salúdame a Milei cuando llegues a tu tierra

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Gabriel Merino @theochemmerida

a year ago

Our new @JPhysChem paper explores C₂H₇NO isomers, identifying 8 structures incl. 1-aminoethanol (global min) & methylaminomethanol. Rotational constants and conformer data support ISM searches for N/O organics. @1LissNoor @FOrtizChi @LuisOrt42601377 pubs.acs.org/doi/10.1021/ac…

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Gabriel Merino @theochemmerida

a year ago

New paper in @PCCP! We explore the structure, bonding & reactivity of C₃H₂Au⁺, C₃HAu₂⁺ & C₃Au₃⁺. Cyclic isomers support the Au–H analogy & show aromatic 3c–2e π-bonding. C–Au covalency shapes reactivity. @rafael_islas @cerpa_erick @luzdiego11 pubs.rsc.org/en/content/art…

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Gabriel Merino @theochemmerida

a year ago

Our latest work in @angew_chem explores planar tetracoordinate oxygen atoms, identifying 35 global minima stabilized by Group 13 elements. A huge congratulations to @gabyrCT for leading this study @jbarrozom @MesiasOrozco @FOrtizChi @leyvaluis177 🇲🇽 🇨🇱 onlinelibrary.wiley.com/doi/10.1002/an…

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Gabriel Merino @theochemmerida

a year ago

How do we compare stacking configurations in 2D materials? In our review in @Matter_CP, we propose a unified framework to classify bilayer honeycomb materials from Groups 13–15. 👏 Congratulations to @JessArcudia for leading this work! sciencedirect.com/science/articl… #BilayerStacking

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Aurelio Mateo-Alonso @KokeLab

a year ago

🎉 We had an amazing time at @Aromaticity2025 a couple of weeks ago! Here’s a collection of great memories. Huge thanks to @theochemmerida, @miquelsola, and @OttossonGroup for making it all possible! 🙌 #Aromaticity

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LatinXChem @LatinXChem

a year ago

From #LatinXChem, we celebrate the talent and perseverance of women and girls in science. To all of our researchers, your contribution is invaluable. There is still a long way to go to close the gender gap in STEM, but every girl who dreams of science brings us one step closer.

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Marc Kielmann Bolten @henloeditorfren

a year ago

Next up at @Aromaticity2025 is Théo P. Gonçalves @KCCkaust with an amazing lecture on aromaticity-active ligands in #catalysis.

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Igor Alabugin @IAlabugin

a year ago

I wonder if asphaltenes can become a treasure trove for future studies of aromaticity? @Aromaticity2025

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DiMoCaT_IQCC @DIMOCAT_iqcc

a year ago

Today in the @Aromaticity2025 congress in Mérida (Mexico) @silviaescayola presented part of the work he did during her PhD in the @DIMOCAT_iqcc and @TheoChem_EHU groups on double aromaticity compounds. Great presentation!

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Gabriel Merino @theochemmerida

a year ago

Starting yesterday and over the next few days, we will immerse ourselves in an exciting program featuring 44 lectures and discussions. Speakers from institutions worldwide will share their latest research and insights on #aromaticity. The event will continue until next Thursday.

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Luciano Abriata @labriataphd

2 years ago

What is happening? HandMol is happening! Coming soon, multiuser, immersive, interactive simulations.

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Fernando Murillo @murillofmc

2 years ago

@casaltmrn @LatinXChem @CINVESTAVMERIDA @theochemmerida Interestingly, at the intermediate stage, a new orbital interaction also takes place and involves the backdonation from a doubly occupied d-atomic orbital of silver to the adjacent vacant σ*(C−H) molecular orbital of cubane (ρ2). As ρ1, ρ2 also strengthens at the TS region. 4/3

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Fernando Murillo @murillofmc

2 years ago

@casaltmrn @LatinXChem @CINVESTAVMERIDA @theochemmerida Plots of NOCV (Fig 4c) show that orbital interaction involves the donation from the doubly occupied σ(C−C) molecular orbital into the vacant s-atomic orbital of the silver cation (denoted as ρ1). This charge transfer process reinforces and dominates up to the TS region. 3/3

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Fernando Murillo @murillofmc

2 years ago

Hi @LatinXChem! We address a significant problem: The isomerization of cubane to cuneane that has persisted for 50 years! This is my work ‘Ag(I)-Catalyzed Rearrangements of Cubane and Homocubane’ at #LatinXChem24 #LatinXChemComp #Comp187 @CINVESTAVMERIDA @theochemmerida #DFT