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Title: Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

Abstract

Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [1]; ORCiD logo [2]
  1. Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA
  2. William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1406670
Report Number(s):
PNNL-SA-124770
Journal ID: ISSN 1463-9076; PPCPFQ; KC0301060
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 40; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
DFT; TDDFT; RT-TDDFT; ESA

Citation Formats

Bowman, David N., Asher, Jason C., Fischer, Sean A., Cramer, Christopher J., and Govind, Niranjan. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. United States: N. p., 2017. Web. doi:10.1039/C7CP04567K.
Bowman, David N., Asher, Jason C., Fischer, Sean A., Cramer, Christopher J., & Govind, Niranjan. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. United States. doi:10.1039/C7CP04567K.
Bowman, David N., Asher, Jason C., Fischer, Sean A., Cramer, Christopher J., and Govind, Niranjan. Sun . "Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory". United States. doi:10.1039/C7CP04567K.
@article{osti_1406670,
title = {Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory},
author = {Bowman, David N. and Asher, Jason C. and Fischer, Sean A. and Cramer, Christopher J. and Govind, Niranjan},
abstractNote = {Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.},
doi = {10.1039/C7CP04567K},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 40,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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