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Want to try our Polarizable Embedding models (MMPol and AMOEBA based)? Check out our new, opensource implementation, with Fortran, C, and Python interfaces! molecolab.dcci.unipi.it/open-mmpol.html github.com/Molecolab-Pisa…

Need to compute a few eigenvalues of a big matrix? Check out our new open source implementation of Davidson and LOBPCG! github.com/Molecolab-Pisa…

MoLECoLab on a field trip to the Certosa di Pisa

How many lines of FORTRAN do you beed to write before your advisor starts frying eggplants? Join Molecolab Pisa and find out!

Join MoLECoLab: we have cake! (Thanks to Patrizia Mazzeo and Amanda Arcidiacono )!

QM/AMOEBA ab-initio dynamics: a mature tool for advanced applications! Our recent #compchem review summarizing 15 years of work! wires.onlinelibrary.wiley.com/doi/full/10.10… Filippo Lipparini @BMennucci Michele Nottoli Patrizia Mazzeo Lorenzo Cupellini Jean-Philip Piquemal

Congratuations to Amanda Arcidiacono for winning the best poster award at CFF2023!!!! @DscmPisa DCCI UniPisa

With the best talk prize awarded to Giacomo Salvadori from Università di Pisa, and closing remarks we've reached the end of #CT4OPTO ! 🙌 Thanks for coming everyone!

Patrizia Mazzeo presenting her #euchemscompchem2023 poster on the simulation of the photoactivation mechanism of a BLUF photoreceptor

Congratulations Patrizia Mazzeo for winning the poster prize at #EUChemSCompChem2023 !

Come work with us! #compchem #PhDposition available for working on multiscale modeling of #photosynthesis. Funded by Marie Skłodowska-Curie Actions More info: molecolab.dcci.unipi.it/165-phd-positi… constructor.university/photocam

A Quasi Time-reversible guess for Born-Oppenheimer MD that affords energy conservation and outperforms even our latest G-Ext? Check it out (Open Access) on J. Phys. Chem. Lett.! Federica P. Patrizia Mazzeo DCCI UniPisa The Journal of Physical Chemistry #compchem doi.org/10.1021/acs.jp…

Check out our new GPX python code, written in JAX! A simple way for performing Gaussian Process Regression with automatic differentiation and GPU support, all available on GitHub github.com/Molecolab-Pisa…

60 allievi e allieve hanno ricevuto stamani il diploma di licenza normalista nel corso della tradizionale cerimonia nella Sala Azzurra del Palazzo della Carovana. 26 sono della Classe di Scienze, 32 della Classe di Lettere e Filosofia e 2 della Classe di Scienze politico-sociali.

Patrizia's poster at #virapid2024 ViRAPID in Vienna. Efficient excited-state dynamics with polarizable QM/MM! Patrizia Mazzeo

In her talk, Elena Betti shows us how she took on the incredible challenge to model the light harvesting complex II with the help of ML #virapid2024

Electrostatic embedding #moleculardynamics with #machinelearning! • Check out our new #openaccess Digital Discovery, where Patrizia Mazzeo built a machinery to run ML/MM simulations for ground and excited state: doi.org/10.1039/D4DD00… #MLMM #protontransfer #compchem #molecolab

Our computational study on a fatty acid photodecarboxylase is out in JACS Au #openaccess. • Check out what drives the electron-transfer and decarboxylation in this exciting #photoenzyme! pubs.acs.org/doi/10.1021/ja… #QMMM #molecolab #compchem #photobiocatalysis Giacomo Londi

CFour meets #PolarizableEmbedding! Check out our new paper introducing the interface between #CFour and #OpenMMPol, enabling #CASSCF geometry optimizations and excited-state calculations in a polarizable environment. doi.org/10.1002/jcc.27… #compchem #molecolab Tommaso Nottoli

I had the pleasure of giving a talk at the #SIMPLAIX25 workshop on excited-state dynamics with machine learning. Many thanks to the organizers for giving me this opportunity!