Publications by authors named "Danillo Valverde"

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Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet-Triplet Gap in Organic Molecules?
Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho-García, David Beljonne, Yoann Olivier

J Chem Theory Comput· March 2025

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Excited state relaxation mechanisms and tautomerism effects in 2,6-Diamino-8-Azapurine.
Leonardo M F Oliveira, Danillo Valverde, Gustavo Juliani Costa, Antonio Carlos Borin

Photochem Photobiol· February 2025

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Excited state relaxation mechanisms of paracetamol and acetanilide.
Danillo Valverde, Roiney Beal, Paulo Fernando Bruno Gonçalves, Antonio Carlos Borin

J Comput Chem· January 2025

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Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers.
Danillo Valverde, Herbert C Georg, Gabriel I Pagola, Patricio F Provasi

J Phys Chem A· January 2025

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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

ACS Appl Mater Interfaces· December 2024

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Factors Controlling Cage Escape Yields of Closed- and Open-Shell Metal Complexes in Bimolecular Photoinduced Electron Transfer.
Alexia Ripak, Ana Karem Vega Salgado, Danillo Valverde, Silvia Cristofaro, Alban de Gary

J Am Chem Soc· August 2024

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Borylation and rearrangement reactions of azasilaanthracenes to afford B,N-doped nanographenes.
Elena Zender, Danillo Valverde, Robert Neubaur, Sebastian Karger, Alexander Virovets

Dalton Trans· June 2024

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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

J Phys Chem A· December 2023

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Photophysics of Adenine and Guanine fluorescent nucleobases embedded into DNA and RNA.
Roiney Beal, Danillo Valverde, Paulo F B Gonçalvez, Antonio Carlos Borin

J Comput Chem· November 2023

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Reversible spin-optical interface in luminescent organic radicals.
Sebastian Gorgon, Kuo Lv, Jeannine Grüne, Bluebell H Drummond, William K Myers, Danillo Valverde

Nature· August 2023

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The copious photochemistry of 2,6-diaminopurine: Luminescence, triplet population, and ground state recovery.
Leonardo M F Oliveira, Danillo Valverde, Gustavo J Costa, Antonio Carlos Borin

Photochem Photobiol· July 2023

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Chirality of Alanine Molecules in Water Solvent: A Theoretical Perspective.
Danillo Valverde, Lucas Modesto-Costa, Valdemir Ludwig, Zélia M da Costa Ludwig

J Phys Chem A· April 2023

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Resolving Ultrafast Photoinitiated Dynamics of the Hachimoji 5-aza-7-deazaguanine Nucleobase: Impact of Synthetically Expanding the Genetic Alphabet.
Sarah E Krul, Gustavo J Costa, Sean J Hoehn, Danillo Valverde, Leonardo M F Oliveira

Photochem Photobiol· March 2023

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Ultrafast Intersystem Crossing Dynamics of 6-Selenoguanine in Water.
Danillo Valverde, Sebastian Mai, Sylvio Canuto, Antonio Carlos Borin, Leticia González

JACS Au· July 2022

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Free-Energy Landscape of the S2 Reaction CHBr + Cl → CHCl + Br in Different Liquid Environments.
Danillo Valverde, Herbert C Georg, Sylvio Canuto

J Phys Chem B· May 2022

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Photophysical Deactivation Mechanisms of the Pyrimidine Analogue 1-Cyclohexyluracil.
Danillo Valverde, Adalberto V S de Araújo, Antonio Carlos Borin

Molecules· August 2021

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On the population of triplet states of 2-seleno-thymine.
Danillo Valverde, Sebastian Mai, Adalberto Vasconcelos Sanches de Araújo, Sylvio Canuto, Leticia González

Phys Chem Chem Phys· March 2021

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Excited-State Properties and Relaxation Pathways of Selenium-Substituted Guanine Nucleobase in Aqueous Solution and DNA Duplex.
Ye-Guang Fang, Danillo Valverde, Sebastian Mai, Sylvio Canuto, Antonio Carlos Borin

J Phys Chem B· February 2021

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Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: , , and .
Adalberto Vasconcelos Sanches de Araújo, Danillo Valverde, Sylvio Canuto, Antonio Carlos Borin

J Phys Chem A· August 2020

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Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures.
Danillo Valverde, Zélia Maria da Costa Ludwig, Célia Regina da Costa, Valdemir Ludwig, Herbert C Georg

J Chem Phys· January 2018

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Electronic structure and absorption spectra of fluorescent nucleoside analogues.
Danillo Valverde, Adalberto Vasconcelos Sanches de Araujo, Antonio Carlos Borin, Sylvio Canuto

Phys Chem Chem Phys· November 2017

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