Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance

por Pétuya, Rémi, Punase, Abhishek, Bosoni, Emanuele, de Oliveira Filho, Antonio Pedro, Sarria, Juan, Purkayastha, Nirupam, Wylde, Jonathan J., Mohr, Stephan
Publicado 2023

Machine‐Learning Prediction of Metal–Organic Framework Guest Accessibility from Linker and Metal Chemistry

por Pétuya, Rémi, Durdy, Samantha, Antypov, Dmytro, Gaultois, Michael W., Berry, Neil G., Darling, George R., Katsoulidis, Alexandros P., Dyer, Matthew S., Rosseinsky, Matthew J.
Publicado 2022

Chiral and Catalytic Effects of Site-Specific Molecular Adsorption

por Borca, Bogdana, Michnowicz, Tomasz, Aguilar-Galindo, Fernando, Pétuya, Rémi, Pristl, Marcel, Schendel, Verena, Pentegov, Ivan, Kraft, Ulrike, Klauk, Hagen, Wahl, Peter, Arnau, Andrés, Schlickum, Uta
Publicado 2023

The Anisotropic Responses of a Flexible Metal–Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units

por Carrington, Elliot J., Pétuya, Rémi, Hylton, Rebecca K., Yan, Yong, Antypov, Dmytro, Darling, George R., Dyer, Matthew S., Berry, Neil G., Katsoulidis, Alexandros P., Rosseinsky, Matthew J.
Publicado 2019

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

por Michnowicz, Tomasz, Borca, Bogdana, Pétuya, Rémi, Schendel, Verena, Pristl, Marcel, Pentegov, Ivan, Kraft, Ulrike, Klauk, Hagen, Wahl, Peter, Mutombo, Pingo, Jelínek, Pavel, Arnau, Andrés, Schlickum, Uta, Kern, Klaus
Publicado 2020

Amino Acid Residues Determine the Response of Flexible Metal–Organic Frameworks to Guests

por Yan, Yong, Carrington, Elliot J., Pétuya, Rémi, Whitehead, George F. S., Verma, Ajay, Hylton, Rebecca K., Tang, Chiu C., Berry, Neil G., Darling, George R., Dyer, Matthew S., Antypov, Dmytro, Katsoulidis, Alexandros P., Rosseinsky, Matthew J.
Publicado 2020

Ultrafast electronic response of graphene to a strong and localized electric field

por Gruber, Elisabeth, Wilhelm, Richard A., Pétuya, Rémi, Smejkal, Valerie, Kozubek, Roland, Hierzenberger, Anke, Bayer, Bernhard C., Aldazabal, Iñigo, Kazansky, Andrey K., Libisch, Florian, Krasheninnikov, Arkady V., Schleberger, Marika, Facsko, Stefan, Borisov, Andrei G., Arnau, Andrés, Aumayr, Friedrich
Publicado 2016