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A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.
Pages
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Posts
My two cents on AI for battery science
Published:
Recently I got a chance to review what research topics I have been looking at in the field of AI for battery science in the past a few years. I would like to share it here, intending to attracting more discussions and potential collaborators. I expect to update the contents frequently.
Create a conda environment and use it in a no-internet machine
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This post will talk about how to create a conda environment and use it in a machine without internet.
Get the parameters of OPLS-AA force field and set up a MD simulation for LAMMPS
Published:
Recently some people asked me how to get the parameters of OPLS-AA force field and set up a MD simulation for LAMMPS, here’s a brief tutorial mainly using an example of 10 ns NVT simulation of the system containing 1 solute (R) and 200 methanol solvent molecules. If you have other questions after reading the post, please let me know and I can add more details.
How to make beautiful electrostatic potential maps and NCI interactions
Published:
Recently some people asked me how to make a picture of electrostatic potential map as shown in Figure 6 in my 2020 JACS paper. Although I think I could have made a more beautiful picture there… Some people are also interested in drawing the non-covalent interactions.
When should we use explicit solvent molecules in QM calculations?
Published:
Recently I have talked with several people about the use of explicit solvent molecules in QM calculations. I will summarize my personal thoughts here, it might be not fully correct, or even might be completely wrong. So any comments are welcome via the email in the left side bar.
Calculating COSMO-RS solvation free energies using COSMOtherm
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This post will talk about how to calculate COSMO-RS solvation free energies using COSMOtherm program.
portfolio
Portfolio item number 1
Short description of portfolio item number 1
Portfolio item number 2
Short description of portfolio item number 2
publications
talks
Talk 1 on Relevant Topic in Your Field
Published:
This is a description of your talk, which is a markdown files that can be all markdown-ified like any other post. Yay markdown!
Conference Proceeding talk 3 on Relevant Topic in Your Field
Published:
This is a description of your conference proceedings talk, note the different field in type. You can put anything in this field.
teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
This is a description of a teaching experience. You can use markdown like any other post.
Teaching experience 2
Workshop, University 1, Department, 2015
This is a description of a teaching experience. You can use markdown like any other post.