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Excited to share our new preprint: chemrxiv.org/engage/chemrxi…! Validating the performance of exchange-correlation functionals is vital to ensure the reliability of DFT calculations. Typically, these validations involve benchmarking datasets (1/8)

Secret santa day of 2024. Merry Chrismas!🥳 Best thanks to everybody who prepared a nice food!😋 Best wishes for next year!🥰

The first seminar of the new year!😎 Thanks to Prof. Alberto Otero de la Roza from University of Oviedo for his wonderful talk "Atom-Centered Potentials for Quantum Chemical Calculations".😉

We are delighted to welcome Prof. Gino DiLabio from University of of British Columbia in our seminar. He gave a great talk today on "Non-Aufbau Electronic Structure: Influence on Hydrogen Atom Transfer Reactions". Thanks!😊

The first i-CLeHS seminar of 2025 was held as planned. Thanks to Bowen DENG for his nice presentation.😉

Graph-Based Deep Learning Models for Thermodynamic Property Prediction: The Interplay between Target Definition, Data Distribution, Featurization, and Model Architecture pubs.acs.org/doi/10.1021/ac… BowenDeng Thijs Stuyver CTM Group #JCIM Vol65 Issue2 #MachineLearning #DeepLearning

The i-CLeHS seminar was held as planned. Thanks to Daniele MACCARONE for his nice presentation.😉

Ivan Mercurio, from the University of Campania "Luigi Vanvitelli", joined us as a Visiting PhD-student. His research will focus on application of QM/MM simulations for protein-metal ligands complexes under the supervision of Prof. Carlo Adamo and Dr. Davide Avagliano. Welcome!😉

Welcome to Alessandro Loreti from the University of Bologna.👏🏻 👏🏻During his 6-month stay, he will learn machine learning from Dr. Davide Avagliano and incorporate it into his previous works to obtain new algorithms to efficiently integrate different quantum-chemical methods.

Marion Menillet is a master student of the ICI PSL Master. She is currently doing her M2 internship under the supervision of Dr. Fanny d'Orlye and Dr. Davide Avagliano to computationally investigate the self-assembly properties of peptides for theranostic applications. Welcome!😊

Carlo Albani, a master student at the University of Bologna, is interning under the supervision of Dr. Davide Avagliano. He's focusing on non-adiabatic dynamics, in particular extending the Ab-Initio Multiple Spawning algorithm to simulate a pump-probe experiment. Welcome!😉

Welcome to Dr. Maxime Ferrer!🥳He joined us as a postdoctoral researcher in December 2024. Currently, he is working on applying deep learning to automate and accelerate the exploration of chemical reactive space under Dr. Thijs Stuyver. May you have a nice experience here.😉

Let's bloom this spring-new faces, fresh ideas, and growing discoveries!🌸 Here’s our latest group photo. 📸 👏🏻

Niccolò Dipace, a master student at the University of Florence, is undertaking his internship under the supervision of Dr. Ilaria Ciofini. He is focusing on developing a computational protocol rooted on DFT and TD-DFT for fluorescent metallocene-based probes. Welcome!👏🏻

The i-CLeHS seminar was held as planned. Thanks to Dr. Maxime FERRER for his wonderful presentation.😉

From April 15 to 17, Prof. Matthias Ernzerhof from Université de Montréal, invited professor in our group for 1 month, delivered a series of three advanced lectures on DFT. We sincerely thank him for sharing his expertise. We hope he is enjoying his time here!😊

Marta Cianchi, a master student at the University of Florence, is interning under Prof. Carlo Adamo. She works on ambimodal reactions through topological analysis of the electron density and impact of DFT models on the description of the potential energy surface. Welcome!👏🏻

Thanks to Dr. Li RAO, Associate Professor at Central China Normal University, for delivering a fascinating talk today on "Computer Aided covalent/non-covalent Drug Design Tools based on Quantum Chemistry".👏🏻👏🏻

The i-CLeHS seminar was held as planned. Thanks to Tianhong YAN for her nice presentation.😉

Welcome to Guanming CHEN, the first-year Ph.D. student under the supervision of Dr. Thijs Stuyver. He is workong on molecular property prediction, with a particular focus on the roughness of molecular property landscapes and its impact on predictive performance. Bon courage!👏🏻