In this case study, we hear from Alexis Manche, a Research Associate in the Scanlon Materials Theory Group in the School of Chemistry, who uses BlueBEAR to investigate how atomic-scale defects and charge transport affect next-generation battery materials. I am a computational materials chemist working in the Scanlon Materials Theory Group at the University of … Continue reading “Following ions and electrons through battery materials with BlueBEAR”
Tag: Quantum Mechanics
Molecular simulations of small peptides as a means to interpreting mass spectra
In this case study we hear from Edwin, a PhD student in Biochemistry,who has been using BlueBEAR to evaluate the effectiveness of different Molecular Dynamics (MD) simulation protocols at assigning structural information to Ion Mobility data Ion Mobility Spectrometry (IMS), Traveling Wave Ion Mobility Spectrometry (TWIMS) and High-Field Asymmetric Wave Ion Mobility Spectrometry (FAIMS) are … Continue reading “Molecular simulations of small peptides as a means to interpreting mass spectra”