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Theoretical and Computational Chemistry

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molecules

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2 results in Keywords: molecules

Theoretical and Computational Chemistry

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn

Version 2 posted 01 July 2024

262

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Theoretical and Computational Chemistry

De Novo Design of Molecules Towards Biased Properties via a Deep Generative Framework and Iterative Transfer Learning

Kianoosh Sattari, Dawei Li, Yunchao Xie, Olexandr Isayev, Jian Lin

Version 2 posted 10 April 2023

559

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