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Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Jeff M. Van Raden, Erik Leonhardt, Lev N. Zakharov, Andrés Pérez-Guardiola, Angel Jose Perez Jimenez, Checkers R. Marshall, Carl K. Brozek, Juan-Carlos Sancho-Garcia, Ramesh Jasti

Version 1 posted 06 May 2019

695

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Materials Chemistry

Working Paper

Computational Design of Multiple Resonance–Type BN Molecules for Inverted Singlet and Triplet Excited States

Yong-Jin Pu, Danillo Valverde, Juan-Carlos Sancho-García, Yoann Olivier

Version 1 posted 05 September 2023

442

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Materials Science

Working Paper

From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

Andrés Pérez-Guardiola, Ricardo Ortiz-Cano, María Eugenia Sandoval-Salinas, Joaquín Fernández-Rossier, David Casanova, Angel Jose Perez Jimenez, Juan-Carlos Sancho-Garcia

Version 1 posted 19 October 2018

768

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Materials Science

Working Paper

Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

Andrés Pérez-Guardiola, Juan-Carlos Sancho-Garcia, Luca Muccioli, Angel Jose Perez Jimenez

Version 3 posted 26 February 2019

1,218

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Theoretical and Computational Chemistry

Working Paper

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

155

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Theoretical and Computational Chemistry

Working Paper

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

554

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Theoretical and Computational Chemistry

Working Paper

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

David Hall, Juan Carlos Sancho Garcia, Anton Pershin, David Beljonne, Eli Zysman-Colman, Yoann Olivier

Version 1 posted 18 November 2022

695

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

22

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8 results in Juan Carlos Sancho García in Authors: Juan Carlos Sancho García

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

Computational Design of Multiple Resonance–Type BN Molecules for Inverted Singlet and Triplet Excited States

From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

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

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

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

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

8 results in Authors: Juan Carlos Sancho García