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| http://dx.doi.org/10.1007/s00424-020-02497-9 | DOI Listing |
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A machine learned potential for investigating single crystal to single crystal transformations in complex organic molecular systems.
Chem Sci
December 2024
Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China Hefei Anhui 230026 China
The packing of organic molecular crystals is often dominated by weak non-covalent interactions, making their rearrangement under external stimuli challenging to understand. We investigate a pressure-induced single-crystal-to-single-crystal (SCSC) transformation between two polymorphs of 2,4,5-triiodo-1-imidazole using machine learning potentials. This process involves the rearrangement of halogen and hydrogen bonds combined with proton transfer within a complex solid-state system.
View Article and Find Full Text PDFAnchorable Polymers Enabling Ultra-Thin and Robust Hole-Transporting Layers for High-Efficiency Inverted Perovskite Solar Cells.
Angew Chem Int Ed Engl
January 2025
Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Shanghai Key Laboratory of Functional Materials Chemistry, Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry, Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, China.
Currently, the development of polymeric hole-transporting materials (HTMs) lags behind that of small-molecule HTMs in inverted perovskite solar cells (PSCs). A critical challenge is that conventional polymeric HTMs are incapable of forming ultra-thin and conformal coatings like self-assembly monolayers (SAMs), especially for substrates with rough surface morphology. Herein, we address this challenge by designing anchorable polymeric HTMs (CP1 to CP5).
View Article and Find Full Text PDFThe properties of solids: 'If you want to understand function, study structure'.
J Phys Condens Matter
January 2025
Peter-Grünberg-Institut PGI-1, Forschungszentrum Jülich, D-52425 Jülich, Germany.
The importance of the structure-function relationship in molecular biology was confirmed dramatically by the recent award of the 2024 Nobel Prize in Chemistry 'for computational protein design' and 'for protein structure prediction'. The relationship is also important in chemistry and condensed matter physics, and we survey here structural concepts that have been developed over the past century, particularly in chemistry. As an example we take structural phase transitions in phase-change materials (PCM), which can be switched rapidly and reversibly between amorphous and crystalline states.
View Article and Find Full Text PDFIllustrating the structures of bias from immortal time using directed acyclic graphs.
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December 2024
School of Public Health, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Hong Kong, China.
Background: Immortal time is a period of follow-up during which death or the study outcome cannot occur by design. Bias from immortal time has been increasingly recognized in epidemiological studies. However, the fundamental causes and structures of bias from immortal time have not been explained systematically.
View Article and Find Full Text PDFThe unraveling of a Nobel Prize: How Hermann Muller was awarded the Nobel Prize: A front for eugenics.
J Occup Environ Hyg
January 2025
Finance Department, University of Texas at Austin, Austin, Texas.
This paper asserts that the Nobel Prize for Medicine/Physiology that Hermann J. Muller received in 1946 was a front to enhance the legitimacy, acceptance, and application of eugenics, a strategy to guide the direction and rate of human evolutionary change. Seven of the nine people nominating (1932-1946) Muller were proponents of eugenics with Muller being among the most visible of the scientific leaders.
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