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Błasiak B, Maj M, Cho M, et al. Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings. J Chem Theory Comput. 2015;11(7):3259-66doi: 10.1021/acs.jctc.5b00216.
Błasiak, B., Maj, M., Cho, M., & Góra, R. W. (2015). Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings. Journal of chemical theory and computation, 11(7), 3259-66. https://doi.org/10.1021/acs.jctc.5b00216
Błasiak, Bartosz, et al. "Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings." Journal of chemical theory and computation vol. 11,7 (2015): 3259-66. doi: https://doi.org/10.1021/acs.jctc.5b00216
Błasiak B, Maj M, Cho M, Góra RW. Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings. J Chem Theory Comput. 2015 Jul 14;11(7):3259-66. doi: 10.1021/acs.jctc.5b00216. PMID: 26575762.
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J Chem Theory Comput. 2015 Jul 14;11(7):3259-66. doi: 10.1021/acs.jctc.5b00216.

Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings.

Journal of chemical theory and computation

Bartosz Błasiak, Michał Maj, Minhaeng Cho, Robert W Góra

Affiliations

  1. Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS) , Seoul 136-701, Republic of Korea.
  2. Department of Chemistry, Korea University , Seoul 136-701, Republic of Korea.
  3. Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wroc?aw University of Technology , Wybrze?e Wyspia?skiego 27, Wroc?aw 50-370, Poland.

PMID: 26575762 DOI: 10.1021/acs.jctc.5b00216

Abstract

We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.

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