Difference between revisions of "Biosystems topical meeting"

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'''Topics of meeting:'''
 
'''Topics of meeting:'''
  
02.03.2021
+
'''13.04.2021'''
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- Samuel Tovey: Formulation for including ion correlations in dynamics calculations
 +
 
 +
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems
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'''23.03.2021'''
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- Angel Diaz: Progress report on copper alloys
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'''02.03.2021'''
 +
 
 
- Henrik Jager: Update on his master thesis on thermodynamics integration
 
- Henrik Jager: Update on his master thesis on thermodynamics integration
 +
 
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface
 
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface
  
3.12.2019
+
'''3.12.2019'''
  
 
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.
 
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.
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https://www.nature.com/articles/s41467-019-10663-6
 
https://www.nature.com/articles/s41467-019-10663-6
  
12.11.2019
+
'''12.11.2019'''
  
 
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.
 
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.

Latest revision as of 13:19, 13 April 2021

As the name suggests, in this topical meeting we discuss biologically relevant systems in solution. Examples:

  • DNA
  • osmolytes
  • 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:

13.04.2021

- Samuel Tovey: Formulation for including ion correlations in dynamics calculations

- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems

23.03.2021

- Angel Diaz: Progress report on copper alloys

02.03.2021

- Henrik Jager: Update on his master thesis on thermodynamics integration

- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface

3.12.2019

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

12.11.2019

Johannes Zeeman : New results on the long range screening in concentrated electrolytes.