| Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ... Chemical science 11 (12), 3316-3325, 2020 | 370 | 2020 |
| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 359 | 2019 |
| Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature S Schrettl, C Stefaniu, C Schwieger, G Pasche, E Oveisi, Y Fontana, ... Nature chemistry 6 (6), 468-476, 2014 | 107 | 2014 |
| Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry R Petraglia, A Nicolaï, MD Wodrich, M Ceriotti, C Corminboeuf Journal of computational chemistry 37 (1), 83-92, 2016 | 38 | 2016 |
| Photochromic torsional switch (PTS): a light-driven actuator for the dynamic tuning of π-conjugation extension J Maciejewski, A Sobczuk, A Claveau, A Nicolai, R Petraglia, L Cervini, ... Chemical science 8 (1), 361-365, 2017 | 22 | 2017 |
| A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3 R Petraglia, SN Steinmann, C Corminboeuf International Journal of Quantum Chemistry 115 (18), 1265-1272, 2015 | 17 | 2015 |
| A Caveat on SCC-DFTB and noncovalent interactions involving sulfur atoms R Petraglia, C Corminboeuf Journal of chemical theory and computation 9 (7), 3020-3025, 2013 | 15 | 2013 |
| Exploiting dispersion-driven aggregators as a route to new one-dimensional organic nanowires A Nicolai, H Liu, R Petraglia, C Corminboeuf The journal of physical chemistry letters 6 (21), 4422-4428, 2015 | 13 | 2015 |
| Evaluation metrics for single-step retrosynthetic models P Schwaller, R Petraglia, VH Nair, T Laino Second Workshop on Machine Learning and the Physical Sciences (NeurIPS 2019), 2019 | 12 | 2019 |
| Crystallization and Organic Field‐Effect Transistor Performance of a Hydrogen‐Bonded Quaterthiophene J Gebers, B Özen, L Hartmann, M Schaer, S Suarez, P Bugnon, ... Chemistry–A European Journal 26 (45), 10265-10275, 2020 | 6 | 2020 |
| Analyzing fluxional molecules using DORI L Vannay, B Meyer, R Petraglia, G Sforazzini, M Ceriotti, C Corminboeuf Journal of Chemical Theory and Computation 14 (5), 2370-2379, 2018 | 6 | 2018 |
| Graphical user interface for defining atomic query for querying knowledge graph databases T Laino, R Petraglia, V Weber, F Zipoli US Patent 11,016,965, 2021 | 5 | 2021 |
| Balancing density functional theory interaction energies in charged dimers precursors to organic semiconductors A Fabrizio, R Petraglia, C Corminboeuf Journal of chemical theory and computation 16 (6), 3530-3542, 2020 | 4 | 2020 |
| Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ... arXiv preprint arXiv:1910.08036, 1910 | 2 | 1910 |
| Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors A Fabrizio, R Petraglia, C Corminboeuf | | 2019 |
| Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors F Zipoli, M Hijazi, R Petraglia, V Weber, T Laino IBM Journal of Research and Development 62 (6), 5: 1-5: 9, 2018 | | 2018 |
| Photochromic Torsional Switch J Maciejewski, A Sobczuk, A Claveau, A Nicolai, R Petraglia, L Cervini, ... SYNFACTS 13 (04), 2017 | | 2017 |
| Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems R Petraglia EPFL, 2016 | | 2016 |
| Supporting Information: Predicting Retrosynthetic Pathways using Transformer-based Models and a Hyper-Graph Exploration Strategy P Schwaller, R Petraglia, V Zullo, VH Nair, RA Haeuselmann, R Pisoni, ... | | |
| The challenges of modeling organic molecular materials R Petraglia, L Bomble, S Steinmann, S Wu, C Corminboeuf | | |
