Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach-Reference-Cited by-同舟云学术

Thermal and Mechanochemical Tuning of the Porphyrin Singlet-Triplet Gap for Selective Energy Transfer Processes: A Molecular Dynamics Approach

Published:2021-08-05 Issue:9 Volume:17 Page:5429-5439
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zapata Felipe¹,Nucci Martina¹,Castaño Obis¹,Marazzi Marco¹²^ORCID,Frutos Luis Manuel¹²^ORCID

Affiliation:

1. Departamento de Química Analítica, Química Física e Ingeniería Química, Universidad de Alcalá, Ctra. Madrid-Barcelona, Km 33.600, Alcalá de Henares, Madrid E28805, Spain

2. Instituto de Investigación Química “Andrés M. del Rio” (IQAR), Universidad de Alcalá, Ctra. Madrid-Barcelona, Km 33.600, Alcalá de Henares, Madrid E-28805, Spain

Funder

Ministerio de Ciencia, Innovaci??n y Universidades

Ministerio de Econom??a y Competitividad

Universidad de Alcal??

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00291

Reference57 articles.

1. Understanding Modern Molecular Dynamics: Techniques and Applications

2. A Practical Introduction to the Simulation of Molecular Systems

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