The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approa... more The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms.
One of the common features of a glass is the so-called “boson peak”, observed as an excess in the... more One of the common features of a glass is the so-called “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of the boson peak are controversial, albeit the emergence of locally ordered structures inhibiting crystallisation has been put forward as a possible culprit. Unfortunately, the terahertz spectral range is often congested with many other contributions complicating observation of the boson feature. Here, we show that depolarised Raman scattering—obtained using femtosecond optical Kerr-effect spectroscopy in liquids consisting of highly symmetric molecules—can be used to isolate the boson peak, allowing its detailed observation over a wide range of temperatures from the (supercooled) liquid into the glass. The boson peak in the vibrational spectrum matches the excess heat capacity observed in low-temperature heat capacity measurements. As the boson peak intensifies on coo...
The phenomenal advances of machine learning in the context of drug design have led to the develop... more The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.
The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approa... more The smooth overlap of atomic positions (SOAP) descriptor represents an increasingly common approach to encode local atomic environments in a form readily digestible to machine learning algorithms.
One of the common features of a glass is the so-called “boson peak”, observed as an excess in the... more One of the common features of a glass is the so-called “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of the boson peak are controversial, albeit the emergence of locally ordered structures inhibiting crystallisation has been put forward as a possible culprit. Unfortunately, the terahertz spectral range is often congested with many other contributions complicating observation of the boson feature. Here, we show that depolarised Raman scattering—obtained using femtosecond optical Kerr-effect spectroscopy in liquids consisting of highly symmetric molecules—can be used to isolate the boson peak, allowing its detailed observation over a wide range of temperatures from the (supercooled) liquid into the glass. The boson peak in the vibrational spectrum matches the excess heat capacity observed in low-temperature heat capacity measurements. As the boson peak intensifies on coo...
The phenomenal advances of machine learning in the context of drug design have led to the develop... more The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.
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Papers by Trent Barnard