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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

208

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Organic Chemistry

Working Paper

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Sabyasachi Chakraborty, Eduardo Mayo Yanes, Renana Gershoni-Poranne

Version 1 posted 06 May 2024

282

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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

703

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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

762

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1

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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

321

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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

684

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3

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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

3,922

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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

282

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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

409

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1

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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

249

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10 results in Renana Gershoni-Poranne in Authors: Renana Gershoni-Poranne

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

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

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

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

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

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

Guided Diffusion for Inverse Molecular Design

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

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

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

10 results in Authors: Renana Gershoni-Poranne