Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts
Gallarati, Simone, Fabregat, Raimon, Laplaza, Rubén, Bhattacharjee, Sinjini, Wodrich, Matthew D, Corminboeuf, Clemence
Published in Chemical science (Cambridge) (03.04.2021)
Published in Chemical science (Cambridge) (03.04.2021)
Get full text
Journal Article
Genetic Algorithms for the Discovery of Homogeneous Catalysts
Gallarati, Simone, Van Gerwen, Puck, Schoepfer, Alexandre A., Laplaza, Ruben, Corminboeuf, Clemence
Published in Chimia (22.02.2023)
Published in Chimia (22.02.2023)
Get full text
Journal Article
Genetic Optimization of Homogeneous Catalysts
Laplaza, Ruben, Gallarati, Simone, Corminboeuf, Clemence
Published in Chemistry methods (01.06.2022)
Published in Chemistry methods (01.06.2022)
Get full text
Journal Article
Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes
Fujii, Takuji, Gallarati, Simone, Corminboeuf, Clémence, Wang, Qian, Zhu, Jieping
Published in Journal of the American Chemical Society (25.05.2022)
Published in Journal of the American Chemical Society (25.05.2022)
Get full text
Journal Article
From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials
Célerse, Frédéric, Wodrich, Matthew D., Vela, Sergi, Gallarati, Simone, Fabregat, Raimon, Juraskova, Veronika, Corminboeuf, Clémence
Published in Journal of chemical information and modeling (26.02.2024)
Published in Journal of chemical information and modeling (26.02.2024)
Get full text
Journal Article
Influence of Synthesis Conditions on the Structure of Nickel Nanoparticles and their Reactivity in Selective Asymmetric Hydrogenation
Arrigo, Rosa, Gallarati, Simone, Schuster, Manfred E., Seymour, Jake M., Gianolio, Diego, Silva, Ivan, Callison, June, Feng, Haosheng, Proctor, John E., Ferrer, Pilar, Venturini, Federica, Grinter, David, Held, Georg
Published in ChemCatChem (06.03.2020)
Published in ChemCatChem (06.03.2020)
Get full text
Journal Article
Mechanistic insight into organic and industrial transformations: general discussion
Aoki, Yutaka, Bauer, Matthias, Braun, Thomas, Cadge, Jamie A, Clarke, George E, Durand, Derek J, Eisenstein, Odile, Gallarati, Simone, Greaves, Megan, Harvey, Jeremy, Haynes, Anthony, Hintermair, Ulrich, Hulme, Alison N, Ishii, Youichi, Jakoobi, Martin, Jensen, Vidar R, Kennepohl, Pierre, Kuwata, Shigeki, Lei, Aiwen, Lloyd-Jones, Guy, Love, Jennifer, Lynam, Jason, Macgregor, Stuart, Morris, Robert H, Nelson, David, Odom, Aaron, Perutz, Robin, Reiher, Markus, Renny, Joseph, Roithova, Jana, Schafer, Laurel, Scott, Samuel, Seavill, Peter W, Slattery, John, Takao, Toshiro, Walton, James, Wilden, Jonathan D, Wong, Chun-Yuen, Young, Tom
Published in Faraday discussions (02.12.2019)
Published in Faraday discussions (02.12.2019)
Get full text
Journal Article
Computational and theoretical approaches for mechanistic understanding: general discussion
Bauer, Matthias, Cadge, Jamie, Davies, David, Durand, Derek J, Eisenstein, Odile, Ess, Daniel, Fey, Natalie, Gallarati, Simone, George, Mike, Hamilton, Alexander, Harvey, Jeremy, Hintermair, Ulrich, Hulme, Alison N, Ishii, Youichi, Jensen, Vidar R, Lloyd-Jones, Guy, Love, Jennifer, Lynam, Jason, Macgregor, Stuart, Marder, Todd B, Meijer, Evert Jan, Morgan, Patrick, Morris, Robert H, Mwansa, Joseph, Odom, Aaron, Perutz, Robin, Reiher, Markus, Schafer, Laurel, Slattery, John, Young, Tom
Published in Faraday discussions (02.12.2019)
Published in Faraday discussions (02.12.2019)
Get full text
Journal Article
Physical methods for mechanistic understanding: general discussion
Aoki, Yutaka, Bauer, Matthias, Braun, Thomas, Cadge, Jamie, Davies, David, Durand, Derek J, Eisenstein, Odile, Ess, Daniel, Fairlamb, Ian, Fey, Natalie, Gallarati, Simone, George, Mike, Greaves, Megan, Halse, Meghan, Hamilton, Alexander, Harvey, Jeremy, Haynes, Anthony, Hintermair, Ulrich, Hulme, Alison N, Ishii, Youichi, Jakoobi, Martin, Jensen, Vidar R, Kennepohl, Pierre, Kuwata, Shigeki, Lei, Aiwen, Lloyd-Jones, Guy, Love, Jennifer, Lovelock, Kevin, Lynam, Jason, Macgregor, Stuart, Marder, Todd B, Meijer, Evert Jan, Morgan, Patrick, Morris, Robert H, Mwansa, Joseph, Nelson, David, Odom, Aaron, Perutz, Robin, Reiher, Markus, Renny, Joseph, Roithová, Jana, Schafer, Laurel, Schilter, David, Scott, Samuel, Slattery, John, Walton, James, Wilden, Jonathan D, Wong, Chun-Yuen, Yaman, Tolga, Young, Tom
Published in Faraday discussions (02.12.2019)
Published in Faraday discussions (02.12.2019)
Get full text
Journal Article
The challenges of characterising nanoparticulate catalysts: general discussion
Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Bowker, Michael, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard, Chanerika, Revana, Davies, Philip R, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gallarati, Simone, Gates, Bruce, Genest, Alexander, Gibson, Emma K, Hargreaves, Justin, Helveg, Stig, Huang, Haoliang, Hutchings, Graham, Irvine, Nicola, Johnston, Roy, Lai, Stanley, Lamberti, Carlo, Macginley, Joseph, Marchant, David, Murayama, Toru, Nome, Rene, Odarchenko, Yaroslav, Quinson, Jonathan, Rogers, Scott, Russell, Andrea, Said, Said, Sermon, Paul, Shah, Parag, Simoncelli, Sabrina, Soulantica, Katerina, Spolaore, Federico, Tooze, Bob, Torrente-Murciano, Laura, Trunschke, Annette, Willock, David, Zhang, Jiaguang
Published in Faraday discussions (2018)
Published in Faraday discussions (2018)
Get full text
Journal Article
Control of catalytic nanoparticle synthesis: general discussion
Adishev, Aldiar, Arrigo, Rosa, Baletto, Francesca, Bordet, Alexis, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, Richard, Conway, Matthew, Davies, Josh, Davies, Philip, De Masi, Déborah, Demirci, Cansunur, Edwards, Jennifer K, Friend, Cynthia, Gallarati, Simone, Hargreaves, Justin, Huang, Haoliang, Hutchings, Graham, Lai, Stanley, Lamberti, Carlo, Macino, Margherita, Marchant, David, Murayama, Toru, Odarchenko, Yaroslav, Peron, Jennifer, Prati, Laura, Quinson, Jonathan, Richards, Nia, Rogers, Scott, Russell, Andrea, Selvam, Parasuraman, Shah, Parag, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Spolaore, Federico, Tooze, Bob, Torrente-Murciano, Laura, Trunschke, Annette, Venezia, Baldassarre, Walker, James, Whiston, Keith
Published in Faraday discussions (2018)
Published in Faraday discussions (2018)
Get full text
Journal Article