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5 results in Keywords: HOMO-LUMO gap

Organic Chemistry

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

775

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3

Citations

Theoretical and Computational Chemistry

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather Kulik

Version 1 posted 21 August 2018

1,142

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1

Citations

Theoretical and Computational Chemistry

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,219

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Sequential Ag doping of Au25- atomically precise nanoclusters induces alternating positive and negative shifts of HOMO-LUMO gap

Jonathan Fagan, Nabiha Syed, Wangshu Wen, Hanna Morales Hernández, Christopher Johnson

Version 1 posted 22 April 2025

138

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Organic Chemistry

From Rings to Properties: Understanding the Effect of Annelation on Pyrene

Alexandra Wahab, Renana Gershoni-Poranne

Version 1 posted 11 June 2025

111

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