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Effect of varying the TD-lc-DFTB range-separation parameter on charge and energy transfer in a model pentacene/buckminsterfullerene heterojunction.
Darghouth, Ala Aldin M H M; Casida, Mark E; Zhu, Xi; Natarajan, Bhaarathi; Su, Haibin; Humeniuk, Alexander; Titov, Evgenii; Miao, Xincheng; Mitric, Roland.
Affiliation
  • Darghouth AAMHM; Department of Chemistry, College of Science, University of Mosul, Mosul, Iraq.
  • Casida ME; Laboratoire de Spectrométrie, Interactions et Chimie Théorique (SITh), Département de Chimie Moléculaire (DCM), Institut de Chimie Moléculaire de Grenoble (ICMG), Université Grenoble-Alpes, 301 rue de la Chimie, CS 40700, 38058 Grenoble Cedex 9, France.
  • Zhu X; Institute of Advanced Studies, Nanyang Technological University, 60 Nanyang View, 639673, Singapore.
  • Natarajan B; Institute of Advanced Studies, Nanyang Technological University, 60 Nanyang View, 639673, Singapore.
  • Su H; Institute of Advanced Studies, Nanyang Technological University, 60 Nanyang View, 639673, Singapore.
  • Humeniuk A; Institut für Physikalische und Theoretische Chemie, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, D-97074 Würzburg, Germany.
  • Titov E; Institut für Physikalische und Theoretische Chemie, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, D-97074 Würzburg, Germany.
  • Miao X; Institut für Physikalische und Theoretische Chemie, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, D-97074 Würzburg, Germany.
  • Mitric R; Institut für Physikalische und Theoretische Chemie, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, D-97074 Würzburg, Germany.
J Chem Phys ; 154(5): 054102, 2021 Feb 07.
Article in En | MEDLINE | ID: mdl-33557554
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2021 Type: Article Affiliation country: Iraq
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2021 Type: Article Affiliation country: Iraq