A combined Monte Carlo/ DFT approach to simulate UV ‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study-Reference-Cited by-同舟云学术

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A combined Monte Carlo/ DFT approach to simulate UV ‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study

Published:2021-04-02 Issue:15 Volume:42 Page:1054-1063
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Tirri Bernardino¹,Mazzone Gloria¹^ORCID,Ottochian Alistar¹^ORCID,Gomar Jerôme²,Raucci Umberto¹^ORCID,Adamo Carlo¹³^ORCID,Ciofini Ilaria¹^ORCID

Affiliation:

1. Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences, Theoretical Chemistry and Modelling Paris France

2. L'Oréal, Research and Innovation Aulnay‐sous‐Bois France

3. Institut Universitaire de France Paris France

Funder

H2020 European Research Council

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26505

Reference50 articles.

1. Cyanines during the 1990s: A Review

2. Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity

3. Effect of self-interaction error in the evaluation of the bond length alternation in trans-polyacetylene using density-functional theory

4. Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene

5. The calculations of excited-state properties with Time-Dependent Density Functional Theory

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3. Is this how bromine spiropyran salt is converted to merocyanine under UV irradiation? A look through the prism of quantum chemical calculations;Physical Chemistry Chemical Physics;2024

4. Theoretical Study on the Optoelectronic Properties of Merocyanine-Dyes;The Journal of Physical Chemistry A;2023-11-14

5. Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential;The Journal of Chemical Physics;2023-10-11

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