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3 results in Keywords: Triplet-Singlet Gap

Theoretical and Computational Chemistry

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 06 May 2022

459

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Materials Chemistry

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

Pelin Ulukan, Ekin Esme Bas, Rengin Busra Ozek, Cansu Dal Kaynak, Antonio Monari, Viktorya Aviyente, Saron Catak

Version 1 posted 02 November 2021

624

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Theoretical and Computational Chemistry

Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes

Arturo Sauza-de la Vega, Andrea Darù, Stephanie Nofz, Laura Gagliardi

Version 4 posted 19 May 2025

418

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