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Theoretical and Computational Chemistry

Working Paper

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

Alexandra Wahab, Renana Gershoni-Poranne

Version 1 posted 26 February 2024

257

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Theoretical and Computational Chemistry

Working Paper

Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

Alexandra Wahab, Renana Gershoni-Poranne

Version 2 posted 04 November 2024

224

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Materials Chemistry

Working Paper

Guided Diffusion for Inverse Molecular Design

Tomer Weiss, Luca Cosmo, Eduardo Mayo Yanes, Sabyasachi Chakraborty, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 05 April 2023

3,952

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Organic Chemistry

Working Paper

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

Eduardo Mayo Yanes, Sabyasachi Chakraborty, Renana Gershoni-Poranne

Version 1 posted 26 July 2023

284

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Organic Chemistry

Working Paper

Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme

Alexandra Wahab, Felix Fleckenstein, Stefan Feusi, Renana Gershoni-Poranne

Version 1 posted 30 September 2020

717

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Organic Chemistry

Working Paper

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

Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 25 May 2022

692

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3

Citations

Organic Chemistry

Working Paper

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

Zheng Zhou, Dominic Egger, Chaowei Hu, Matthew Pennachio, Zheng Wei, Rahul Kawade, Ökten Üngör, Renana Gershoni-Poranne, Marina Petrukhina, Igor Alabugin

Version 1 posted 08 April 2022

325

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Organic Chemistry

Working Paper

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

Alexandra Wahab, Lara Pfuderer, Eno Paenurk, Renana Gershoni-Poranne

Version 1 posted 27 April 2022

777

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1

Citations

Materials Chemistry

Working Paper

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

Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne

Version 1 posted 16 May 2022

411

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1

Citations

Catalysis

Working Paper

Reversible 1,2-Methyl Migration to an N-Heterocyclic Carbene in a PCNHCP Cobalt(I) Complex Enables Stereoselective (E and Z) Allyl Ether Isomerization

Subhash Garhwal, Sakthi Raje, Katarzyna Młodzikowska-Pieńko, Tofayel Sheikh Mohammed, Ron Raphaeli, Natalia Fridman, Linda Shimon, Renana Poranne, Graham de Ruiter

Version 1 posted 16 November 2023

360

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11 results in Renana Poranne in Authors: Renana Poranne

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

Guided Diffusion for Inverse Molecular Design

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme

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

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

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

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

Reversible 1,2-Methyl Migration to an N-Heterocyclic Carbene in a PCNHCP Cobalt(I) Complex Enables Stereoselective (E and Z) Allyl Ether Isomerization

11 results in Authors: Renana Poranne