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Novel model optimization algorithm improves robustness of near-infrared spectroscopy models
A research team from the Hefei Institutes of Physical Science of the Chinese Academy of Sciences has proposed a novel model optimization algorithm—External Calibration-Assisted Screening (ECA)— that ...
C&EN6d
Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine | The Journal of Physical Chemistry A - ACS Publications
We present the excited-state potential energy profiles of the biologically relevant 9H-keto-amino tautomer of guanine with respect to the radiationless decay via the out-of-plane deformation of the ...
C&EN7d
Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation | The Journal of Physical Chemistry B - ACS Publications
We have studied the structure of (Ala)5, a model unfolded peptide, using a combination of 2D IR spectroscopy and molecular dynamics (MD) simulation. Two different isotopomers, each bis-labeled with ...