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http://dx.doi.org/10.1097/GOX.0000000000003947 | DOI Listing |
Commun Chem
January 2025
Energy & Materials Transition, Netherlands Organization for Applied Scientific Research (TNO), Urmonderbaan 22, Geleen, 6167RD, The Netherlands.
Time-resolved coherent Raman spectroscopy (CRS) is a powerful non-linear optical technique for quantitative, in-situ analysis of chemically reacting flows, offering unparalleled accuracy and exceptional spatiotemporal resolution. Its application to large polyatomic molecules, crucial for understanding reaction dynamics, has thus far been limited by the complexity of their rotational-vibrational Raman spectra. Progress in developing comprehensive spectral codes for these molecules, a longstanding goal, has been hindered by prohibitively long computation times required for their spectral synthesis.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Microkinetic modeling of heterogeneous catalysis serves as an efficient tool bridging atom-scale first-principles calculations and macroscale industrial reactor simulations. Fundamental understanding of the microkinetic mechanism relies on a combination of experimental and theoretical studies. This Perspective presents an overview of the latest progress of experimental and microkinetic modeling approaches applied to gas-solid catalytic kinetics.
View Article and Find Full Text PDFNat Struct Mol Biol
January 2025
Department of Medical Biochemistry and Biophysics, Karolinska Institutet, Stockholm, Sweden.
Transcription factors (TFs) recognize specific bases within their DNA-binding motifs, with each base contributing nearly independently to total binding energy. However, the energetic contributions of particular dinucleotides can deviate strongly from the additive approximation, indicating that some TFs can specifically recognize DNA dinucleotides. Here we solved high-resolution (<1 Å) structures of MYF5 and BARHL2 bound to DNAs containing sets of dinucleotides that have different affinities to the proteins.
View Article and Find Full Text PDFBioinspir Biomim
January 2025
Chongqing Jiaotong University, No. 66, Xuefu Avenue, Nanan District, Chongqing City, Chongqing, Chongqing, 400074, CHINA.
The study of fish swimming behaviours and locomotion mechanisms holds significant scientific and engineering value. With the rapid advancements in artificial intelligence, a new method combining deep reinforcement learning (DRL) with computational fluid dynamics (CFD) has emerged and been applied to simulate the autonomous behavior of higher organisms like fish. However, the scale of this cross-disciplinary method is directly affected by the efficiency of the DRL model.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
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