Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties

Author:

Shiraogawa Takafumi1,Dall’Osto Giulia2,Cammi Roberto3ORCID,Ehara Masahiro145ORCID,Corni Stefano26

Affiliation:

1. SOKENDAI, The Graduate University for Advanced Studies, 38 Nishigonaka, Myodaiji, Okazaki, 444-8585, Japan

2. Department of Chemical Sciences, University of Padova, via Marzolo 1, Padova, Italy

3. Department of Chemical Science, Life Science and Environmental Sustainability, University of Parma, Parma, Italy

4. Institute for Molecular Science and Research Center for Computational Science, 38 Nishigonaka, Myodaiji, Okazaki, 444-8585, Japan

5. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, 615-8245, Japan

6. CNR Institute of Nanoscience, via Campi 213/A, Modena, Italy

Abstract

A computational approach to optimize molecules near metal nanoparticles and incident electric field for desired photophysical properties based on the time-dependent QM/PCM–NP method is proposed.

Funder

Japan Society for the Promotion of Science

European Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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