Miquel Huix-Rotllant
@huixrotllant.bsky.social
Quantum Chemist - @CNRS Researcher - Institut de Chimie Radicalaire - Aix-Marseille University
Reposted by Miquel Huix-Rotllant
New pre-print with @huixrotllant.bsky.social and Nicolas Ferré! We've been making some big developments for the DREEM method for polarisable QM/MM, including analytic energy gradients for SCF and TD-DFT and periodic boundary conditions. #compchemsky #chemsky
doi.org/10.26434/che...
doi.org/10.26434/che...
Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM
Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) envir...
chemrxiv.org
June 2, 2025 at 8:18 AM
New pre-print with @huixrotllant.bsky.social and Nicolas Ferré! We've been making some big developments for the DREEM method for polarisable QM/MM, including analytic energy gradients for SCF and TD-DFT and periodic boundary conditions. #compchemsky #chemsky
doi.org/10.26434/che...
doi.org/10.26434/che...
New preprint available: "Assessing Spin-flip Time-Dependent Density-Functional Based Tight-Binding For Describing Photoisomerisation Reactions" | ChemRxiv - doi.org/10.26434/che... #compchem
Cambridge Press Open Research Platform server
Cambridge Press Open Research Platform server
doi.org
March 24, 2025 at 10:55 AM
New preprint available: "Assessing Spin-flip Time-Dependent Density-Functional Based Tight-Binding For Describing Photoisomerisation Reactions" | ChemRxiv - doi.org/10.26434/che... #compchem
A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT
Openings
huixrotllant.github.io
March 20, 2025 at 6:00 PM
A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT
Reposted by Miquel Huix-Rotllant
I'm very happy to have contributed theory to this paper from Tomo Mani's group (@ManiGroup) at UConn out now in JACS. A big shout-out to Neo, Miu, Tomo and everyone else in the Mani group who spearheaded this work! doi.org/10.1021/jacs...
Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs
Spin chemistry of photogenerated spin-correlated radical pairs (SCRPs) offers a practical approach to control chemical reactions and molecular emissions by using weak magnetic fields. This capability ...
doi.org
March 19, 2025 at 5:06 PM
I'm very happy to have contributed theory to this paper from Tomo Mani's group (@ManiGroup) at UConn out now in JACS. A big shout-out to Neo, Miu, Tomo and everyone else in the Mani group who spearheaded this work! doi.org/10.1021/jacs...
Reposted by Miquel Huix-Rotllant
Less than two weeks left to register for the 2025 CECAM Flagship school in computational photochemistry: shorturl.at/xsbEa with lectures from Basile Curchod, Javier Segarra, Javier Cerezo, Roger Bello and myself. Please spread the word!
#compchem #compchemsky
#compchem #compchemsky
CECAM - Quantum and Mixed Quantum Classical Dynamics in Photochemistry
shorturl.at
February 15, 2025 at 7:36 AM
Less than two weeks left to register for the 2025 CECAM Flagship school in computational photochemistry: shorturl.at/xsbEa with lectures from Basile Curchod, Javier Segarra, Javier Cerezo, Roger Bello and myself. Please spread the word!
#compchem #compchemsky
#compchem #compchemsky
Reposted by Miquel Huix-Rotllant
Congratulations to the winners of the 2024 GFP-Academic Innovation Prize – Laurence Charles, Didier Gigmes and Jean-François Lutz (ISIS, University of Strasbourg) for their work on molecular barcodes enabling the identification and traceability of materials ! @cnrs-dr12.bsky.social @univ-amu.fr
February 7, 2025 at 1:40 PM
Congratulations to the winners of the 2024 GFP-Academic Innovation Prize – Laurence Charles, Didier Gigmes and Jean-François Lutz (ISIS, University of Strasbourg) for their work on molecular barcodes enabling the identification and traceability of materials ! @cnrs-dr12.bsky.social @univ-amu.fr
Reposted by Miquel Huix-Rotllant
La prochaine réunion plénière du @gdr-up.bsky.social se tiendra le 13 et 14 Mars 2025 à la cité internationale universitaire de Paris !
Pour s’inscrire et déposer un abstract pour un poster ou une présentation orale : gdrup.sciencesconf.org
Pour s’inscrire et déposer un abstract pour un poster ou une présentation orale : gdrup.sciencesconf.org
International campus for students and researchers | CIUP
Discover the Cité internationale universitaire de Paris, a unique campus in the world with 6800 flats and 12,000 residents each year.
www.ciup.fr
January 31, 2025 at 2:57 PM
La prochaine réunion plénière du @gdr-up.bsky.social se tiendra le 13 et 14 Mars 2025 à la cité internationale universitaire de Paris !
Pour s’inscrire et déposer un abstract pour un poster ou une présentation orale : gdrup.sciencesconf.org
Pour s’inscrire et déposer un abstract pour un poster ou une présentation orale : gdrup.sciencesconf.org
Reposted by Miquel Huix-Rotllant
A fully funded 3-year PhD position is available in the Multiscale Structure & Dynamics group at the Institut Lumière Matière, Lyon, on the exploration of two-level quantum systems with ultrashort XUV pulses. Application deadline: 17/2/2025. More info here: ilm.univ-lyon1.fr/dynamo
iLM
- 04-Equipe 4 04-Equipe 4
ilm.univ-lyon1.fr
January 24, 2025 at 12:30 PM
A fully funded 3-year PhD position is available in the Multiscale Structure & Dynamics group at the Institut Lumière Matière, Lyon, on the exploration of two-level quantum systems with ultrashort XUV pulses. Application deadline: 17/2/2025. More info here: ilm.univ-lyon1.fr/dynamo
Reposted by Miquel Huix-Rotllant
Our latest work describing a light-induced reactivity switch of Cu-O2 intermediates, is now online in @JACS_Au !
Congrats to Donglin, Anna and all co-authors !
pubs.acs.org/doi/10.1021/ja
Congrats to Donglin, Anna and all co-authors !
pubs.acs.org/doi/10.1021/ja
January 20, 2025 at 3:41 PM
Our latest work describing a light-induced reactivity switch of Cu-O2 intermediates, is now online in @JACS_Au !
Congrats to Donglin, Anna and all co-authors !
pubs.acs.org/doi/10.1021/ja
Congrats to Donglin, Anna and all co-authors !
pubs.acs.org/doi/10.1021/ja
Reposted by Miquel Huix-Rotllant
Bonjour BlueSky,
Le GDR UP va maintenant diffuser ses informations sur ta plateforme !
Le GDR UP va maintenant diffuser ses informations sur ta plateforme !
January 21, 2025 at 7:04 AM
Bonjour BlueSky,
Le GDR UP va maintenant diffuser ses informations sur ta plateforme !
Le GDR UP va maintenant diffuser ses informations sur ta plateforme !
Reposted by Miquel Huix-Rotllant
#compchem Good read: Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators #compchemsky pubs.acs.org/doi/10.1021/...
Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molec...
pubs.acs.org
December 22, 2024 at 5:57 AM
#compchem Good read: Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators #compchemsky pubs.acs.org/doi/10.1021/...
Reposted by Miquel Huix-Rotllant
Great to visit Nicolas Ferré and @huixrotllant.bsky.social at the Institut de Chimie Radicalaire in Marseille for the PhD defense of Simone BONFRATE. #compchem
December 17, 2024 at 6:09 PM
Great to visit Nicolas Ferré and @huixrotllant.bsky.social at the Institut de Chimie Radicalaire in Marseille for the PhD defense of Simone BONFRATE. #compchem