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5 results in Keywords: Organic Molecules

Theoretical and Computational Chemistry

Fine-tuning GPT-3 for machine learning electronic and functional properties of organic molecules

Zikai Xie, Xenophon Evangelopoulos, Ömer Omar, Alessandro Troisi, Andrew I. Cooper, Linjiang Chen

Version 1 posted 23 August 2023

647

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Organic Chemistry

Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules

Massimiliano Lupo Pasini, Kshitij Mehta, Pilsun Yoo, Stephan Irle

Version 3 posted 25 July 2023

585

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Theoretical and Computational Chemistry

Photoemission Spectroscopy of Organic Molecules Using Plane-Wave/Pseudopoential Density Functional Theory: A Comprehensive Computational Protocol for Isolated Molecules, Molecular Aggregates and Periodic Systems

Francesco Porcelli, Emanuela Colasante, Francesco Filippone, Giuseppe Mattioli

Version 2 posted 30 October 2024

98

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Theoretical and Computational Chemistry

Two-photon Absorption Strengths of Small- and Medium-Sized Molecules: Reference CC3 Values and Benchmarks

Carmelo Naim, Robert Zaleśny, Denis Jacquemin

Version 1 posted 23 August 2024

184

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Theoretical and Computational Chemistry

Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

Maxim Ivanov, Felix Bangerter, Paweł Wójcik, Anna I. Krylov

Version 1 posted 06 July 2020

460

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