Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain

por Vela, Sergi, Scheidegger, Alan, Fabregat, Raimon, Corminboeuf, Clémence
Publicado 2020

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

por Fabregat, Raimon, Fabrizio, Alberto, Meyer, Benjamin, Hollas, Daniel, Corminboeuf, Clémence
Publicado 2020

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

por Gallarati, Simone, Fabregat, Raimon, Juraskova, Veronika, Inizan, Theo Jaffrelot, Corminboeuf, Clemence
Publicado 2022

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

por Gallarati, Simone, Fabregat, Raimon, Laplaza, Rubén, Bhattacharjee, Sinjini, Wodrich, Matthew D., Corminboeuf, Clemence
Publicado 2021

Local Kernel Regression and Neural Network Approaches to the Conformational Landscapes of Oligopeptides

por Fabregat, Raimon, Fabrizio, Alberto, Engel, Edgar A., Meyer, Benjamin, Juraskova, Veronika, Ceriotti, Michele, Corminboeuf, Clemence
Publicado 2022