Poranne Research Group

About

The Poranne Group is a research group working in the field of computational physical organic chemistry. Since October 2021, our group is located in the Schulich Faculty of Chemistry at the Technion—Israel Institute of Technology. We first started working in 2017 as a sub-group within the laboratory of Prof. Dr. Peter Chen at the Laboratorium für Organische Chemie at the ETH Zürich.

Our work focuses on polycyclic aromatic system, ranging from fundamental investigation into molecular properties and structure-property relationships to use of machine-learning and deep-learning models for data-driven molecular design and discovery. We uncover useful and intuitive connections between structural features and molecular properties, and develop user-friendly pipelines and methods that help connect these abstract properties to real-world synthetic strategies.
In addition, we work closely with collaborators around the world to better understand the reactivity and behavior of polyclic aromatic systems, and to leverage their unique properties for various applications. Though our current focus in on polycyclic aromatic systems, we are happy to explore other research directions.

The group believes in an inclusive and collaborative culture, where team-work and mutual respect are top priorities. We are always open to receiving new members who are excited about learning and who are motivated to work towards advancing our understanding of chemistry and molecular design.

Recent Publications

These are the most recent publications. Clickable titles lead to the version of record. Feel free to email us to request an author's version if you cannot access the publications. Links to preprints are provided, when available. For all publications, please click here.

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-Condensed Polybenzenoid Hydrocarbons

Preprint
Alexandra Wahab, Lara Pfuderer, Eno Paenurk, and Renana Gershoni-Poranne*
Journal of Chemical Information and Modeling, July 2022

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

Preprint
Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, and Renana Gershoni-Poranne*
ChemRxiv, June 2022 (currently under review)

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

Preprint
Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, and Renana Gershoni-Poranne*
ChemRxiv, June 2022 (currently under review)

Localized Antiaromaticity Hot-spot Drives Reductive Dehydrogenative Cyclizations in Bis- and Mono-Helicenes

Preprint
Zheng Zhou, Dominic T. Egger, Chaowei Hu, Matthew Pennachio, Zheng Wei, Rahul K. Kawade, Ökten Üngör, Renana Gershoni-Poranne*, Marina A. Petrukhina*, and Igor V. Alabugin*
Journal of the American Chemical Society, June 2022

Simple and Efficient Visualization of Aromaticity: Bond Currents Calculated from NICS Values

Eno Paenurk* and Renana Gershoni-Poranne*
Phys. Chem. Chem. Phys., January 2022
Highlighted in Chemistry World.

Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational Study

Ranjeesh Thenarukandiyil, Eno Paenurk, Anthony Wong, Natalia Fridman, Amir Karton, Raanan Carmieli, Gabriel Ménard, Renana Gershoni-Poranne*, and Graham de Ruiter*
Inorganic Chemistry, November 2021

Tuning Magnetic Interactions Between Triphenylene Radicals by Variation of Crystal Packing in Structures with Alkali Metal Counterions

Zheng Zhou, Ökten Üngör, Zheng Wei, Michael Shatruk*, Alexandra Tsybizova, Renana Gershoni-Poranne*, and Marina Petrukhina*
Inorganic Chemistry, September 2021