Now showing items 1-4 of 4

    • Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths 

      Beerepoot, Maarten; Alam, MD Mehboob; Bednarska, Joanna; Bartkowiak, Wojciech; Ruud, Kenneth; Zaleśny, Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-05-31)
      The present work investigates the performance of exchange–correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) ...
    • Channel interference in multiphoton absorption 

      Alam, MD Mehboob; Beerepoot, Maarten; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-06-30)
      We extend the theory of channel interference to higher-order multiphoton absorption processes. We derive an explicit expression for channel interference in a three-photon absorption process and propose a general scheme for deriving such expressions for multiphoton absorption processes of any order. Based on this general scheme, we derive and analyze the simplest few-state models for multiphoton ...
    • Effect of donor–acceptor orientation on solvent-dependent three-photon activity in through-space charge-transfer systems – case study of [2,2]-paracyclophane derivatives 

      Alam, MD Mehboob; Chattopadhyaya, Mausumi; Chakrabarti, Swapan; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      We study the effect of donor–acceptor orientation on solvent-dependent three-photon transition probabilities (δ3PA) of representative through-space charge-transfer (TSCT) systems, namely, doubly positively charged [2,2]-paracyclophane derivatives. Our cubic response calculations reveal that the value of δ3PA may be as high as 106 a.u., which can further be increased by a specific orientation of the ...
    • Interplay of twist angle and solvents with two-photon optical channel interference in aryl-substituted BODIPY dyes 

      Alam, MD Mehboob; Misra, Ramprasad; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-10-11)
      Channel interference plays a crucial role in understanding the physics behind multiphoton absorption processes. In this work, we study the role of channel interference and solvent effects on the two-photon absorption in aryl-substituted boron dipyrromethene (BODIPY) dyes, a class of intramolecular charge-transfer (ICT) molecules. For this purpose, we consider fourteen dyes of this class with various ...