EllisCrawford

@EllisCrawford@fediscience.org

Editor at Chemical Science, a Royal Society of Chemistry journal. Chemical Science is Diamond Open Access - free to publish in and free to read.

Frequent posting of updates relevant to Chemical Science and other posts regarding chemistry, physics and biology.

Science-only account of https://mastodon.scot/@EllisCrawford. Follows are welcome on both.

About me:
https://www.rsc.org/journals-books-databases/about-journals/chemical-science/staff-profiles-cs/#sc_ellis

https://orcid.org/0000-0001-5511-8370

This profile is from a federated server and may be incomplete. Browse more on the original instance.

EllisCrawford, to science

In our for this week, Zhi-Jian Zhao, Jinlong Gong and colleagues describe a new strategy for the global optimization of complex catalytic surfaces using a hybrid evolutionary algorithm that combines differential evolution and genetic algorithms with a co-evolution framework.

You can read it here, for free: https://doi.org/10.1039/D3SC02974C

@chemistry

EllisCrawford,

@chemistry

They demonstrate the efficacy of the hybrid evolutionary algorithm method in obtaining the complex surface oxide structure of different facets of Pt, Pd, and Cu. The proposed hybrid evolutionary algorithm program may open a new avenue for the study of the complex reconstruction of heterogeneous catalysts under reaction conditions.

EllisCrawford, to science

Our this week is a Perspective from Laura Dassama and Fangfang Shen of Stanford! 🎉🎉🎉

The work covers the opportunities and challenges of protein-based targeted protein degradation.

Read for free here:
https://doi.org/10.1039/D3SC02361C

@chemistry

EllisCrawford, to science

In our of the Week, Kyle Lancaster et al. (Cornell University, USA) show via substitutions of the capping Phe in Nitrosomonas europaea cyt P460 that the bulky phenyl side-chain promotes the heme-lysine cross-link forming reaction operative in maturing the cofactor. The Phe side-chain plays an important role in modulating product selectivity between N2O and NO during NH2OH oxidation under aerobic conditions.

Read more here:
https://pubs.rsc.org/en/content/articlelanding/2023/sc/D3SC02288A

@chemistry

EllisCrawford,

@chemistry

The sterics and electrostatics of the side-chain in this capping position control the kinetics of N2O formation and NO binding affinity. This demonstrates how the outer coordination sphere of cyt P460 is tuned not only for selective NH2OH oxidation, but also for the autocatalytic cross-link forming reaction that imbues activity to an otherwise inactive protein.

You can read the work here, for free: https://pubs.rsc.org/en/content/articlelanding/2023/sc/D3SC02288A

EllisCrawford,

@chemistry

The Lancaster group employs synthesis, biochemistry and a broad range of spectroscopic methods, with an emphasis on synchrotron-based core spectroscopies, to explore reactivity mediated by transition metal complexes and metalloenzymes. The group is currently focused on transformations pertinent to the biogeochemical nitrogen cycle and C-H functionalisation.

EllisCrawford, to science

In our ChemSci Pick of the Week, Luke A. Baldwin et al. (Air Force Research Laboratory, USA) report the use of continuous flow chemistry paired with multi-objective optimisation and active machine learning to optimise the synthesis of small molecule pyridinium salts and functionalisation of polymers.

You can read the work here, for free: https://pubs.rsc.org/en/content/articlelanding/2023/sc/D3SC01303K

@chemistry

EllisCrawford,

@chemistry

A Bayesian Optimisation platform (EDBO+) was implemented to simultaneously optimise the reaction yield and production rate of the products, and assist in reaction planning by suggesting new experimental inputs of reaction stoichiometry, residence time, and temperature.

EllisCrawford,

@chemistry

The authors also applied an open-source Python module, nmrglue, for semi-automated NMR analysis and compared the outputs to those obtained from spectra collected using low-field (60 MHz) and high-field (400 MHz) NMR spectrometers. The EDBO+ based model was retrained with these different datasets and the obtained Pareto front predictions provided insight into the effect of data analysis on model predictions.

You can read the work here, for free: https://pubs.rsc.org/en/content/articlelanding/2023/sc/D3SC01303K

EllisCrawford, to science

Congratulations to Gabriel Krenzer (Imperial College London) for winning the Chemical Science poster prize at the 16th International conference on materials chemistry (MC16) held in Dublin recently!

Gabriel's poster was titled "Understanding the superionic phase transition of lithium nitride from machine learning force fields".

@chemistry

EllisCrawford,

@chemistry

This was an absolutely excellent meeting with some fantastic research across the breadth of materials chemistry presented! Thank you to all who took part and made this event so successful!

EllisCrawford, to science

This week’s is on the continuous flow synthesis of pyridinium salts accelerated by multi-objective Bayesian optimisation with active learning by Dr Luke A. Baldwin et al.

Read for free via Diamond Open Acces:

https://doi.org/10.1039/D3SC01303K

@chemistry

EllisCrawford, to science

This week’s Chemical Science Pick of the Week is from Todd Martinez et al. from Stanford University!

https://doi.org/10.1039/D3SC01202F

The authors have used a computational framework for automatic reaction discovery and kinetic model construction to explore the elementary reactions during methane pyrolysis. They automatically build the methane reaction network, going from ab initio molecular dynamics to kinetic modeling predictions.

@chemistry

EllisCrawford, to science

Highlighting a neat paper in that might have relevance to (I think, and I hope since I am not within this area of research. Apologies if I got this wrong!)?

"De novo glycan sequencing by electronic excitation dissociation MS2-guided MS3 analysis on an Omnitrap-Orbitrap hybrid instrument"

When this one was submitted I was really interested in the use of the hybrid instrument. Very cool analytical work!

https://doi.org/10.1039/D3SC00870C

@chemistry

EllisCrawford, to science

In this , Wybren Jan Buma (University of Amsterdam, the Netherlands), Wiktor Szymanski and Ben L. Feringa et al (University of Groningen, the Netherlands) present a simple strategy to boost the reactivity of the 9,10-phenanthrenequinone (PQ) triplet state to further enhance the efficiency of the light-induced photocycloaddition of 9,10-phenanthrenequinone with electron-rich alkenes reaction (PQ-ERA).

https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc01760e

@chemistry

EllisCrawford,

@chemistry

The findings are supported by both transient absorption experiments and theoretical calculations. It is envisioned that this ultrafast PQ-ERA photoclick reaction with 3-thiophenyl PQs could be advantageous in a wide range of applications, such as surface photopatterning, labeling of biomacromolecules, and photochemical crosslinking.

You can read the work for free here: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc01760e

EllisCrawford,

@chemistry

Ben L. Feringa obtained his PhD. at the University of Groningen, the Netherlands, where he was appointed full professor in 1988, after working as research scientist for Shell. The Feringa group has developed extensive expertise in the fields of organic chemistry, nanotechnology, asymmetric catalysis.

EllisCrawford, to science

In our ChemSci Pick of the Week, Xavier Companyó et al. (University of Barcelona, Spain) report a new catalytic methodology to construct α-allyl ketones via defluorinative allylation of silyl enol ethers in a regio- diastereo- and enantioselective manner. The protocol uses the unique features of the fluorine atom to simultaneously act as a leaving group and to activate the fluorophilic nucleophile via a Si–F interaction.

https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc01498c

@chemistry

EllisCrawford,

@chemistry

A series of spectroscopic, electroanalytic and kinetic experiments demonstrated the interplay of the Si–F interaction for successful reactivity and selectivity. The generality of the transformation was demonstrated by synthesising a wide set of structurally diverse α-allylated ketones bearing two contiguous stereocenters. Companyó et al. also noted that the catalytic protocol is amenable for the allylation of biologically significant natural products.

EllisCrawford,

@chemistry

You can read the work here, for free: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d3sc01498c

Dr Xavier Companyó is a Lecturer in Organic Chemistry at the University of Barcelona. His research interests span from the better understanding of catalytic reaction mechanisms to the development of more efficient and sustainable catalytic transformations and their application in asymmetric synthesis.

EllisCrawford, to science

In our ChemSci Pick of the Week, Tomislav Friščić et al have reported direct mechanocatalysis by resonant acoustic mixing.

The method uses a metal surface to directly catalyse copper-catalysed alkyne-azide click coupling reactions under the conditions of resonant acoustic mixing.

You can read the work here, for free: https://pubs.rsc.org/en/Content/ArticleLanding/2023/SC/D3SC01591B

@chemistry

EllisCrawford,

@chemistry

The use of this unique resonant acoustic mixing system eliminates the need for bulk solvent and milling media such milling balls and catalyst powders in mechanochemical processes. Using a simple copper coil as a catalyst, the work shows that direct mechanocatalysis can occur in an impact-free environment, relying solely on high-speed mixing of reagents against a metal surface.

EllisCrawford,

@chemistry

Tomislav Friščić obtained his PhD in 2006 at the University of Iowa, USA, and is now a Professor and Leverhulme International Chair in green and sustainable chemistry. He is an expert in solid-state chemistry, and pursues the applications and fundamental understanding of solid-state reactivity, such as mechanochemistry, photochemistry and thermochemistry, with the ultimate aim to establish a new, more efficient and environmentally-friendly system of chemical and materials synthesis.

EllisCrawford, to science

The 2023 Chinese Chemical Society (CCS)–RSC Young Chemists Summit webinar is happening this coming Tuesday, 30th May, at 2pm Beijing time.

You can register to attend this meeting here:

bit.ly/3MCHB9H

There are some fantastic speakers lined up!

@chemistry

EllisCrawford, to science

The Professor David Jackson meeting is taking place during September 4th - 6th at the University of Glasgow

Abstract submission is now open, with a deadline of June 16th!

https://www.gla.ac.uk/schools/chemistry/research/catalysis/davidjacksonmeeting/#abstractsubmission-nowopen

@chemistry

EllisCrawford,

@chemistry

I'll be attending this meeting so if you are in Scotland and going along to learn about heterogeneous catalysis research and the impact that Professor Jackson had on this field do feel free to say hello. I'd love to learn about your research and discuss Royal Society of Chemistry journals!

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