🔬 We're pleased to announce the publication of our research paper titled “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” in the Compounds journal.
🔗: https://www.mdpi.com/2673-6918/3/3/32
#CompChem #STEOM #SAPT2 #DFT #Chemistry

Certainly!

🔬 We're pleased to announce the publication of our research paper titled “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” in the esteemed Compounds journal. We invite scholars and professionals to access and review our findings.
🔗: https://www.mdpi.com/2673-6918/3/3/32
#CompChem #STEOM #SAPT2 #DFT #Chemistry

@EllisCrawford #DFT calculations were quick to explain ‘#ColdFusion ‘ as well. 👉 https://www.sciencedirect.com/science/article/abs/pii/036459169090034W

The understanding of basic physics and chemistry demonstrated by the ‘discoverers’ of a #roomtemperaturesuperconductor give me little reason for optimism. 🤷🏻‍♂️

Interested in using #DFT to study lanthanide perovskites with #compchem? My new paper in #RSC's PCCP might be of interest:

https://doi.org/10.1039/D3CP00041A

We propose an #opensource workflow for determining minimum structures of perovskites from scratch. Turns out, using results from gas phase diatomics is borderline useless.

For LaMnO3, GGA+U (from linear response) is robust and necessary to capture electronic structure, but HCTH120 predicts the phase transition behaviour much better! @chemistry

Nou het is #Koningsdag en ik dacht "elk jaar had ik op deze dag een speciale aflevering van #DFT op de vogeltjessite. Duss...

In the latest paper by Michelle Ernst, we engineer #MOF and #COF for delayed #drugdelivery using #DFT interaction energies #compchem @HITStudies @UniHeidelberg https://onlinelibrary.wiley.com/doi/abs/10.1002/hlca.202300013

#UK #woodland #AncientTrees #trees #environment #DfT #GovernmentPolicy #roads #transport #wildlife #nature #carbon #ClimateCrisis Please help save irreplaceable habitats like ancient woodlands and let the UK Government know that their Transport Policy needs more transparency and community input https://campaigns.woodlandtrust.org.uk/page/120772/action/1

Postdoc position at Uppsala University Sweden on computational modeling of electrically induced spin and orbital torques, theory for light-induced spin and orbital currents, current-induced spin dynamics and modelling of electrically induced magnetization dynamics and switching in spin-orbitronic elements. #spin #modeling #orbital #spindynamics #topological #dft http://bit.ly/3SeMXue

Happy to share our new publication from the #ClayHOC project: #Adsorption of the #hydrophobic organic pollutant #hexachlorobenzene to phyllosilicate #minerals in ESPR

https://doi.org/10.1007/s11356-022-24818-4

Results show relevant #adsorption of #HCB to natural #ClayMinerals. Cation-modification revealed dependence on type, radius, #hydration enthalpy of exchangeable #cations

Results support relevance of minerals for #EnvironmentalFate of #PersistentOrganicPollutants #POP in #soils #sediments

#SPME #DFT #HOC

RT @LetciaMariaPeq1
Good news! Please check out my first first author publication in @PCCP In this work, we show the quantum-chemical nature of ion-pair interactions in closocarborane salts. RTs appreciated 😊https://doi.org/10.1039/D2CP04489G #compchem #DFT #womeninscience

2023.
Het #prijsplafond wordt per maand toegepast op basis van gemiddeld verbruik. Nu heb ik #zonnepanelen en de #salderingsregeling is per jaar. Ik vraag mij werkelijk af hoe straks nog te controleren is hoe je als consument wel het juiste terug krijgt. #dft #energierekening #energie

2023.
Het #prijsplafond wordt per maand toegepast op basis van gemiddeld verbruik. Nu heb ik #zonnepanelen en de #salderingsregeling is per jaar. Ik vraag mij werkelijk af hoe Hoe straks nog te controleren is hoe je als consument wel het juiste terug krijgt. #dft #energierekening #energie

2023.
Het #prijsplafond wordt per maand toegepast op basis van gemiddeld verbruik. Nu heb ik #zonnepanelen en de #salderingsregeling is per jaar. Ik vraag mij werkelijk af hoe Hoe straks nog te controleren is hoe je als consument wel het juiste terug krijgt.
#dft #energierekening #energie

2023.
Het #prijsplafond wordt per maand toegepast op basis van gemiddeld verbruik.
Nu heb ik #zonnepanelen en de #salderingsregeling is per jaar.
Ik vraag mij werkelijk af hoe Hoe straks nog te controleren is hoe je als consument wel het juiste terug krijgt.
#dft #energierekening #energie

Interested in #DFT modelling of perovskites? Or in #OpenSource #CompChem workflows in used in #MaterialsScience? 💻 ⚛️

Then read our latest #Preprint, where we discuss getting reasonable starting structures, choosing an appropriate DFA using #benchmarking, and finally look at the defect-induced phase transition in LaMnO3!

https://doi.org/10.26434/chemrxiv-2023-tjt21

#CompChem #Chemiverse #ChemToots @chemistry

Where does a guest molecule go inside a #MOF? Our multilevel approach #moleculardocking + #DFT will tell you! Check out Michelle’s latest work in JPhysChem C #compchem https://pubs.acs.org/doi/10.1021/acs.jpcc.2c05561

One deep learning model that I want to try is this one from deepmind
https://www.deepmind.com/blog/simulating-matter-on-the-quantum-scale-with-ai

This is a DL model which tries to enhance DFT calculations on molecules in terms of delocalization and spin symmetry-breaking.

Seems quite interesting 🤔

#quantumchemistry #machinelearning #deeplearning #DFT #molecularmodeling #computationalchemistry #molecularsimulation

🤔What can go wrong when you have two #Postdocs named Daniel, both Irish 🇮🇪 ? I don't know, but what can go well is to calculate with #DFT what happens when you apply an #electric field on #insulators. More details in our paper (👉🏻https://journals.aps.org/prb/abstract/10.1103/PhysRevB.106.174105) with colleagues from the #UniversityOfLiege in #Belgium 🇧🇪. #UniversiteParisSaclay #centralesupelec 🇫🇷

#NoNightFlights at #Heathrow, #DfT, #CivilAviationAuthority. My local #RichmondPark #MP #SarahOlney wants the ban on flights between 11pm and 6am enforced. It is a tad noisy being under the arrival #FlightPath You can also make a complaint directly to Heathrow by emailing noise@heathrow.com. Finally, if you have been particularly affected by night flights, please email Sarah your story at office@saraholney.com.

#introduction

I am #associate #professor in #chemistry in South of France, working with a troop of young researchers

Working on #GreenChemistry , #Catalysis #renewables #DFT
Interested by #vulgarisation

Do not hesitate to follow the adventures of the research group and #Science_Popularization