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Andrii Kyrylchuk

Computational chemistry and material science

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Our New Work on the Liquid Flow through Membranes

Arguing with Nobel laureates is not an everyday thing for a scientist. Yet that was exactly what we had to do quite recently. Working on the paper “Liquid Flow through Defective Layered Membranes: A Phenomenological Description” was an important and exciting time for me. Nanomaterials …

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flow, graphite oxide, nanoLeave a Comment on Our New Work on the Liquid Flow through Membranes2021-03-202021-03-20 By Andrii Kyrylchuk

Getting fancy orbital pictures using gOpenMol

Suppose you want to get nice molecular orbital renderings for your paper or a blog post. Let’s do it using gOpenMol. It is an old program, developed by Leif Laaksonen. It was available at the web-site of IT CENTER FOR SCIENCE earlier, but only a …

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gaussian, gOpenMol, imagesLeave a Comment on Getting fancy orbital pictures using gOpenMol2020-12-062020-12-06 By Andrii Kyrylchuk

Partial optimization in Gaussian09

There are several ways to do partial optimization (freeze coordinates) in Gaussian. One of them is to add “ModRedundant” to Opt or Geom keyword and to write after coordinate section. “F” here means freeze, and integer stands for atom number. Another one is to add …

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gaussian, QC, tips3 Comments on Partial optimization in Gaussian092020-12-062020-12-06 By Andrii Kyrylchuk

Recent Posts

  • Our New Work on the Liquid Flow through Membranes
  • Getting fancy orbital pictures using gOpenMol
  • Partial optimization in Gaussian09

Recent Comments

  • Andrii Kyrylchuk on Partial optimization in Gaussian09
  • Predrag-Peter ILICH on Partial optimization in Gaussian09
  • Joaquín Barroso on Partial optimization in Gaussian09

Archives

  • March 2021
  • December 2020

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