Dr. Jessica Bowles

Jessica joined ALGC research group in November 2024 as postdoctoral fellow with Prof. Frederik Tielens. She completed her PhD in 2022 at Université Paris-Saclay supervised by Dr. Carine Clavaguéra and Dr. Florent Calvo, where she developed a method to determine vibrational circular dichroism spectra from molecular dynamics simulations using a polarisable force field. She subsequently conducted her first postdoctoral research position at Sorbonne University, with Dr. Riccardo Spezia and Prof. Rodolphe Vuilleumier, from 2022 to 2024, investigating the modification of liquid water properties under vibrational strong coupling through molecular dynamics.

Jessica's current research project focuses on determining the Raman spectra of silicates using a polarisable force field. This enables the simulation of spectra for larger systems than with methods based on an explicit description of the electronic structure.

Selected Publications

Z. Yuheng, J. Bowles, I. Tranca and F. Tielens, Structure-spectra relationships of carbonate defects in hydroxyapatite revealed by first-principles infrared spectroscopy, Phys. Chem. Chem. Phys., 2026 doi: 10.1039/D6CP01056C

J. Bowles, J. Richardi, D. Laage, R. Vuilleumier, and Riccardo Spezia, Liquid Water under Vibrational Strong Coupling: an Extended Cavity Born-Oppenheimer Molecular Dynamics Study, J. Chem. Phys., 2026, 163, 044104 doi: 10.1063/5.0274246

J. Bowles, S. Jähnigen, F. Agostini, R. Vuilleumier, A. Zehnacker, F.t Calvo, and C. Clavaguéra. Vibrational Circular Dichroism Spectroscopy with a Classical Polarizable Force Field : Alanine in the Gas and Condensed Phases, ChemPhysChem, 2024, 25, e202300982 doi:10.1002/cphc.202300982

J. Bowles, S. Jähnigen, R. Vuilleumier, F. Calvo, C. Clavaguéra, and F. Agostini. Influence of the Environment on the Infrared Spectrum of Alanine: An effective Mode Analysis, J. Chem. Phys., 2023, 158, 094305 doi:10.1063/5.0135608

T. M. McGuire, J. Bowles, E. Deane, E. HE Farrar, M. N. Grayson, and A. Buchard. Control of Crystallinity and Stereocomplexation of Synthetic Carbohydrate Polymers from D- and L-Xylose, Angew. Chem., 2021, 133, 4574-4578 doi: 10.1002/ange.202013562