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Arup Sarkar @arups.bsky.social · Aug 27

Happy to share my latest collaborative work from @mpip-mainz.mpg.de
Optimizing Carrier Balance in CsPbBr3 Nanocrystal LEDs: The Role of Alkyl Ligands and Polar Electron Transport Layers - Advanced Optical Materials - Wiley Online Library advanced.onlinelibrary.wiley.com/doi/10.1002/...

Optimizing Carrier Balance in CsPbBr3 Nanocrystal LEDs: The Role of Alkyl Ligands and Polar Electron Transport Layers

Ligands are key to passivate the surface of CsPbBr3 nanocrystals, but not all are equally effective. Beyond the insulating nature of alkyl chains, the interaction between a ligand's anchoring group a...

advanced.onlinelibrary.wiley.com

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Reposted by Arup Sarkar

arXiv quant-ph Quantum Physics @quantph-bot.bsky.social · Apr 30

Arup Sarkar, Alessandro Lunghi: A multireference picture of electronic excited states in vanadyl and copper tetraphenyl porphyrin molecular qubits https://arxiv.org/abs/2504.20778 https://arxiv.org/pdf/2504.20778 https://arxiv.org/html/2504.20778

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Reposted by Arup Sarkar

arXiv bot (quant-ph) @krxiv-quant-ph.bsky.social · Apr 30

A multireference picture of electronic excited states in vanadyl and copper tetraphenyl porphyrin molecular qubits
https://arxiv.org/pdf/2504.20778
Arup Sarkar, Alessandro Lunghi.

https://arxiv.org/abs/2504.20778

arXiv abstract link

arxiv.org

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Reposted by Arup Sarkar

arxiv quant-ph @arxiv-quant-ph.bsky.social · Apr 30

Arup Sarkar, Alessandro Lunghi
A multireference picture of electronic excited states in vanadyl and copper tetraphenyl porphyrin molecular qubits
https://arxiv.org/abs/2504.20778

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Reposted by Arup Sarkar

arXiv bot (cond-mat) @krxiv-cond-mat.bsky.social · May 1

Optimizing carrier balance in CsPbBr3 nanocrystal LEDs: The role of alkyl ligands and polar electron transport layers
https://arxiv.org/pdf/2504.21557
Roshini Jayabalan et al.

https://arxiv.org/abs/2504.21557

arXiv abstract link

arxiv.org

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Reposted by Arup Sarkar

arXiv cond-mat.mtrl-sci Materials Science @condmatmtrlsci-bot.bsky.social · May 1

Roshini Jayabalan, et al.: Optimizing carrier balance in CsPbBr3 nanocrystal LEDs: The role of alkyl ligands and polar electron transport layers https://arxiv.org/abs/2504.21557 https://arxiv.org/pdf/2504.21557 https://arxiv.org/html/2504.21557

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Jul 29

The work of Lion, Zahra and Lorenzo

Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets

Now out in JACS Au 🔥🔥

@erc.europa.eu

pubs.acs.org/doi/10.1021/...

Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets

The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations, and experiments. In the case of magnetic molecules, this conve...

pubs.acs.org

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Jul 29

A Multireference Picture of Electronic Excited States in Vanadyl and Copper Tetraphenyl Porphyrin Molecular Qubits

Now published in JPC A

Excellent job by @arups.bsky.social 👏👏

@erc.europa.eu and MSCA

pubs.acs.org/doi/10.1021/...

pubs.acs.org

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Arup Sarkar @arups.bsky.social · Jun 26

Super cool work

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Jun 9

The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullerene Single Molecule Magnets

Just made it into @chemicalscience.rsc.org

A work in collab with Rajaraman's group at IITB

@erc.europa.eu

pubs.rsc.org/en/Content/A...

The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullerene Single Molecule Magnets

This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanth...

pubs.rsc.org

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Jun 6

Optical control of spin states in magnetic molecules:

A few thoughts on a rapidly evolving and very promising research topic from myself and Matteo Atzori

www.sciencedirect.com/science/arti...

Optical control of spin states in magnetic molecules

Optical methods stand out as one of the most promising approaches to initialize and read-out spin states in molecules. Herein we critically review ear…

www.sciencedirect.com

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 4

Many congratulations to the winners of the Best Poster Awards at #ECMolS2025.

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 4

Our second speaker in the third session for the last day is Dr. Lorenzo Mariano from @tcddublin @TCD_physics @ALoreMariano #ECMOLS2025

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

Prof. Eva Rentschler from University of Mainz talking about the magnetic molecules at the interface #ecmols2025

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

#ECMolS2025 session kicked off with a welcoming inauguration led by Prof. Alessandro Lunghi.

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

First invited talk of #ECMolS2025 delivered by Prof. Floriana Tuna

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

Our first speaker for Day1 (tutorial speaker) is Prof. Roberta Sessoli

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

First key note lecture delivered by Prof. Mario Ruben
#ECMolS2025

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Jun 2

First tutorial lecture delivered by Prof. Roberta Sessoli
#ECMolS2025

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Apr 30

Yet another preprint!

A multireference picture of electronic excitations in vanadyl and copper tetraphenyl porphyrin molecular qubits 🔥🔥🔥

Excellent work by @arups.bsky.social 💪💪💪

@erc.europa.eu

arxiv.org/abs/2504.20778

A multireference picture of electronic excited states in vanadyl and copper tetraphenyl porphyrin molecular qubits

The nature of electronic excited states has a deep impact on the dynamics of molecular spins, but remains poorly understood and characterized. Here we carry out a thorough multiconfigurational investi...

arxiv.org

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Apr 28

☄️☄️☄️ Now out as preprint:

Spin decoherence in molecular crystals: nuclear vs electronic spin baths.

Very proud of Conor's first PhD paper 💪💪💪

@erc.europa.eu

arxiv.org/abs/2504.18254

Spin decoherence in molecular crystals: nuclear v.s. electronic spin baths

The loss of information about the relative phase between two quantum states, known as decoherence, strongly limits resolution in electron paramagnetic spectroscopy and hampers the use of molecules for...

arxiv.org

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Mar 13

The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling

Out in ACS Central Science @acs.org

In collaboration with @koehngroup.bsky.social @agvsl.bsky.social & Sarkar

pubs.acs.org/doi/10.1021/...

The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling

Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Although a comprehensive understanding of spin-phonon relaxation has been achieved for m...

pubs.acs.org

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Reposted by Arup Sarkar

Alessandro Lunghi @lunghiale.bsky.social · Mar 6

Valerio's work

A machine-learning framework for accelerating spin-lattice relaxation simulations

Is now out in NPJ Computational Materials

doi.org/10.1038/s415...

A machine-learning framework for accelerating spin-lattice relaxation simulations - npj Computational Materials

npj Computational Materials - A machine-learning framework for accelerating spin-lattice relaxation simulations

doi.org

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Reposted by Arup Sarkar

Max Planck Institute for Polymer Research @mpip-mainz.mpg.de · Feb 18

A new PhD position in computational materials science is available in the group of Denis Andrienko. Read more: andrienko.pages.mpip-mainz.mpg.de/pages/jobs/phd_2025

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Reposted by Arup Sarkar

4th European Conference on Molecular Spintronics @ecmols2025.bsky.social · Feb 12

The 4th European Conference on Molecular Spintronics is coming to Dublin this year! Join us from the 2nd to the 4th of June @tcddublin.bsky.social #TCDSchoolOfPhysics 🧲⚛️🖥️

Follow us for news or click on the webpage below to see the programme and travel info! www.linkedin.com/events/ecmol...

ECMolS 2025 Conference | LinkedIn

This is the official LinkedIn event page of the 4th European Conference on Molecular Spintronics (ECMolS 2025) to be held from 2nd to 4th June, 2025 at Trinity College Dublin, Ireland. Following the ...

www.linkedin.com

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