Biosystems topical meeting
As the name suggests, in this topical meeting we discuss biologically relevant systems in solution. Examples:
- Solvent mixtures
We will also discuss methodological approaches, e.g.,
- Ab initio (DFT) simulations
- Polarizable and reactive force fields
usefulness, applicability, and validity for the investigated problems.
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.
Topics of meeting:
- Azade Yazdan: Interaction energy of ion pairs
- Kira Fischer: Structuring of water at 2D materials
- Samuel Tovey: Importance of normalization in adf calculations
- Philipp Staerk
- Henrik Jager
- Simon Gravelle: The use of molecular simulation to evaluate the transport of water through a porous salt crust
- Azade Yazdan: Vibrational spectra and interaction energies of a C11-SAM and two capping molecules
- Samuel Tovey: Formulation for including ion correlations in dynamics calculations
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems
- Angel Diaz: Progress report on copper alloys
- Henrik Jager: Update on his master thesis on thermodynamics integration
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304
Maofeng Dou : Graph dynamical network for atomic scale dynamic. https://www.nature.com/articles/s41467-019-10663-6
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.