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Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.8b00563
Abstract: Around 20 years ago, the first reports of single-molecule surface-enhanced Raman scattering (SM-SERS) caused a revolution in nanotechnology. Several researchers were quick to recognize the importance of a technique that can provide molecular vibrational fingerprinting…
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Keywords:
raman scattering;
single molecule;
molecule surface;
enhanced raman ... See more keywords
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Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00597
Abstract: We present an anharmonic approach for molecule-surface vibrations that employs rigid body coordinates, based on the Rodrigues rotation formula, to describe curvilinear displacements (rotations and translations) of the molecule along normal modes. These displacements are…
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Keywords:
ch4;
mof;
molecule surface;
surface vibrations ... See more keywords
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Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b04829
Abstract: The semiclassical initial value representation is used to derive a simple expression for the sticking probability in nonactivated dissociative chemisorptions of diatomic molecules. This expression, whose calculation requires only the running of classical trajectories, takes…
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Keywords:
quantum spirit;
molecule surface;
surface scattering;
spirit application ... See more keywords
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Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c09933
Abstract: Biomolecules function by adopting multiple conformations. Such dynamics are governed by the conformation landscape whose study requires characterization of the ground and excited conformation states. Here, the conformational landscape of a molecule is sampled by…
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Keywords:
molecule;
molecule surface;
surface collision;
conformation ... See more keywords
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Published in 2017 at "Nature Communications"
DOI: 10.1038/ncomms15357
Abstract: The outcome of molecule–surface collisions can be modified by pre-aligning the molecule; however, experiments accomplishing this are rare because of the difficulty of preparing molecules in aligned quantum states. Here we present a general solution…
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Keywords:
general method;
molecule;
molecule surface;
surface ... See more keywords
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Published in 2017 at "Nanoscale"
DOI: 10.1039/c7nr02406a
Abstract: Intense electric fields at the nanoscale are essential for single molecule surface-enhanced Raman scattering (SERS) detection. Such fields can be achieved in plasmonic nano-gaps between nanoparticles and metal films through hybridization of surface plasmons. The…
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Keywords:
surface enhanced;
single molecule;
molecule surface;
enhanced raman ... See more keywords