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The first microsolvation step for furans : new experiments and benchmarking strategies (2020)
Journal Article
Gottschalk, H. C., Poblotzki, A., Fatima, M., Obenchain, D. A., Pérez, C., Antony, J., …Schnell, M. (2020). The first microsolvation step for furans : new experiments and benchmarking strategies. The Journal of chemical physics, 152(16), 164303. https://doi.org/10.1063/5.0004465

The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrar... Read More about The first microsolvation step for furans : new experiments and benchmarking strategies.

Saxitoxin and tetrodotoxin bioavailability increases in future oceans (2019)
Journal Article
Roggatz, C. C., Fletcher, N., Benoit, D. M., Algar, A. C., Doroff, A., Wright, B., …Hardege, J. D. (2019). Saxitoxin and tetrodotoxin bioavailability increases in future oceans. Nature Climate Change, 9(11), 840-844. https://doi.org/10.1038/s41558-019-0589-3

© 2019, The Author(s), under exclusive licence to Springer Nature Limited. Increasing atmospheric CO2 levels are largely absorbed by the ocean, decreasing surface water pH1. In combination with increasing ocean temperatures, these changes have been i... Read More about Saxitoxin and tetrodotoxin bioavailability increases in future oceans.

Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets (2019)
Journal Article
Felker, P. M., Lauvergnat, D., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets. The Journal of chemical physics, 151(12), https://doi.org/10.1063/1.5124051

We report the results of calculations pertaining to the HH intramolecular stretching fundamentals of (p-H2)2 encapsulated in the large cage of structure II clathrate hydrate. The eight-dimensional (8D) quantum treatment assumes rotationless (j = 0) H... Read More about Intramolecular stretching vibrational states and frequency shifts of (H2)2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets.

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm (2006)
Journal Article
Benoit, D. M. (2006). Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm. The Journal of chemical physics, 125(24), https://doi.org/10.1063/1.2423006

The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibration... Read More about Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.


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