I'm very happy that this work is finally out!
We showed that a simple ML/MM interaction ansatz can deliver great results for excited-state dynamics in different solvents! @patrizia_mazzeo@AArcidiacono_ @ECignoni
Why is energy transfer from salinixanthin to retinal suppressed in the Kin4B8 xanthorhodopsin? Our new paper digs into this: have a look!
#openaccess@GSalvadori7 Laura Pedraza-González
https://t.co/BZMsUalVh6
Prof. Benedetta Mennucci was appointed as corresponding member to the “Accademia Nazionale dei Lincei”!
•
Congratulations boss!!
@BMennucci
•
➡️https://t.co/hYSd1PBwsP
#molecolab#moleconews#compchem#theoreticalchemistry
A new approach combining machine learning and molecular dynamics allows first-principles simulations of excitation energy transfer and transient absorption in the major LHCII antenna complex of plants. @MolecolabPisa@Lcupellini
https://t.co/eGQJjExdPY
Can we use #machinelearning to understand solvatochromism?
In our new #openaccess@JPhysChem, @AArcidiacono_ combined supervised and unsupervised ML with QM/MM calculations to investigate carotenoid excited states in different environments. https://t.co/78KuKHgl7D
Dear network, please help us RT🙏🫶
we are looking for an experienced hands-on ultrafast time-resolved spectroscopist for an open postdoc position in our group to develop together novel tools for photosynthesis and bioenergetics🌷🌞
How does a giant antenna complex funnel energy? With @TjaartKrueger @michal_gwizdala we learnt some lessons from the cyanobacterial! With #compchem we resolved terminal emitters and excited-state equilibration in phycobilisome cores.
#preprint at https://t.co/7Pq89l6tcp
Thanks to @paulvictorsauer Markus Sutter, @NogalesLab@TinaDomnguez and everyone involved for the amazing collaboration! Structural biology and #compchem can really complement each other for the study of #photosynthesis
One step closer to understanding photoprotection in cyanobacteria. Great collaboration with @paulvictorsauer @NogalesLab and Kerfeld lab!
We use high-res #CryoEM and #compchem QM calculations to uncover phycobilisome quenching by OCP. https://t.co/6favLJkJtt #OpenAccess
Exciton dynamics and femtosecond spectroscopy simulations of large multichromophoric systems?
Check out our new @JChemPhys paper, where @pierma_saraceno provided a first-principles simulation of transient absorption spectroscopy of CP29!
https://t.co/7reUy7ZZR1
Tackling excited-state #machinelearning predictions with a hybrid model: @ECignoni and @Divya_Suman14 combined ML predictions of molecular Hamiltonians with time-dependent linear response!
https://t.co/7V6NazHLoy
Fantastic collaboration with @lab_COSMO!
Elena presenting her talk at #virapid2024@virapid
She shows how to compute & simulate transient absorption spectra for light-harvesting complexes with #compchem#machinelearning