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  • Isomerization pathway of a C-C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study

    Ingrid Jelemenska,Michal Zalibera,Peter Rapta et al.

    Theoretical chemistry accounts. 2024;143(4):26. DOI:10.1007/s00214-024-03100-5
  • Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion
    通过包合选择性稳定高能量的对映异构体的机制研究

    Meagan S Oakley,Madaline R Oakes,Brian D Wagner et al.

    Theoretical chemistry accounts. 2024;143(1):4. DOI:10.1007/s00214-023-03077-7
  • Probing the sensitivity of ab initio multiple spawning to its parameters
    试探从头算多 spawns 的敏感性及其参数

    Yorick Lassmann,Basile F E Curchod

    Theoretical chemistry accounts. 2023;142(8):66. DOI:10.1007/s00214-023-03004-w
  • Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition-elimination reactions and acid catalyzed water elimination

    Jonathan E Stevens,Courtney M Pefley,Alice Piatkowski et al.

    Theoretical chemistry accounts. 2023;142(5):49. DOI:10.1007/s00214-023-02981-2
  • Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band
    小型PAH红外级联光谱模型：11.2 μm 波段

    Cameron J Mackie,Alessandra Candian,Timothy J Lee et al.

    Theoretical chemistry accounts. 2021;140(9):124. DOI:10.1007/s00214-021-02807-z
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