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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

1,219

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Physical Chemistry

Working Paper

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

696

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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

555

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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

701

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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

150

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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

446

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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

183

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

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

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

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

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

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

8 results in Authors: Juan Carlos Sancho Garcia