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6 results in Keywords: INVEST

Theoretical and Computational Chemistry

Establishing design rules for emissive materials as next generation emitters for organic light-emitting diodes: A computational perspective from the inversion of the singlet-triplet energy gap

Gaetano Ricci, Juan-Carlos Sancho-Garcia, Yoann Olivier

Version 1 posted 08 June 2022

555

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Theoretical and Computational Chemistry

∆DFT predicts inverted singlet-triplet gaps with chemical accuracy at a fraction of the cost of wavefunction-based approaches

Lukas Kunze, Thomas Froitzheim, Andreas Hansen, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 03 June 2024

572

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1

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Theoretical and Computational Chemistry

Can SCF and ROKS DFT methods predict inverted singlet-triplet gap?: Benchmarking and rationalization

Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho García, David Beljonne, Yoann Olivier

Version 1 posted 04 November 2024

150

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Organic Chemistry

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik

Version 2 posted 08 February 2024

592

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1

Citations

Theoretical and Computational Chemistry

Computational Investigations of the Detailed Mechanism of Reverse Intersystem Crossing in Inverted Singlet-Triplet Gap Molecules

Danillo Valverde, Cher Tian Ser, Gaetano Ricci, Kjell Jorner, Robert Pollice, Alan Aspuru-Guzik, Yoann Olivier

Version 1 posted 15 March 2024

633

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Theoretical and Computational Chemistry

Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet-Triplet (X−INVEST) systems

Gaetano Ricci, Alessandro Landi, Juan Carlos Sancho Garcia, Yoann Olivier

Version 1 posted 10 October 2024

183

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