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Tuesday, December 25, 2012

Popular posts in 2012

According to Google Analytics this blog received nearly 16,000 page views this year.

Top 5 most accessed posts written in 2012 (according to Blogger)
Where am I sending my next paper and why?
Finally an arXiv for chemistry!
I'm gonna pay $1350 for this? Come on PLoS ONE!
If I deposit a pre-print on arXiv or Nature Precedings where can I submit my paper?
Pymol on the iPad (Written by +Luca De Vico )

Top 5 posts accessed posts (according to Analytics)
Where am I sending my next paper and why?
Two Java based Huckel theory programs (Written by +Janus Juul Eriksen )
Computational Chemistry Highlights: a new kind of chemistry journal
Tools for the lazy teacher 
That's classic (Written by +Casper Steinmann)

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Posted by Jan Jensen at 13:30
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About the blog

News and views on computational chemistry from the Center for Computational Molecular Sciences at the University of Copenhagen

Blogs by COMS members

  • Molecular Electromagnetism - A CompChem Approach
    Erratum to (10.34) - missing ^ on the excitation and de-excitation operators
    6 years ago
  • Molecular Modeling Basics
    Computational Chemistry Highlight: August issue - The August issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and th...
    7 years ago
  • QMVIEWS
    Machine Learning - Great fun
    8 years ago
  • Science. Shared. Data.
    The basis set project continues - In the last blog post, we were discussing both the saturation and the contraction. In the end, I've settled on a (26s16p12d2f) basis set for the aug-cc-pV...
    10 years ago
  • Computer and Chemistry
    Setting up a computational cluster (HPC), part 1 - So by the power elimination I got put in charge of administration/setup of the local cluster system for the theoretical/computational chemistry departmen...
    10 years ago
  • Computational Biochemistry
    Slides from my PhD defence - https://dl.dropboxusercontent.com/u/17435887/talks_and_posters/phd-def.pdf
    11 years ago
  • Python in Chemistry
    Howto figure out whether two lists have any elements in common - While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with the following pi...
    12 years ago
  • CentOS n00b
    Compiling BOOST with custom GCC location - Compiling BOOST on our shared cluster running CentOS 5 is always a pain in the neck. The default GCC version is 4.1, so compiling programs with just the de...
    12 years ago
  • Simply P450s
    Your first talk at a conference - Here follows my personal view (ramblings) on how a first talk at an international conference can be, and what you can do to make the best out of it. This i...
    13 years ago

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Popular Posts

  • Selecting full residues within a certain distance of another residue or atom in PyMOL
  • Where am I sending my next paper and why?
  • If I deposit a pre-print on arXiv or Nature Precedings where can I submit my paper?
  • Entropy and degeneracy: the equation no one tells you about but everyone uses
  • Reviews of Casper's second PLoS ONE submission
  • Prediction of amine pKa values of drug-like molecules using semiempirical QM methods
  • PyMOL on the iPad
  • Two Java-based Hückel Theory programs
  • Computing Graph Edit Distance between two molecules using RDKit and Networkx
  • That's Classic!

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Interesting blogs

  • Computational Chemistry Highlights
    Stochastic tensor contraction for quantum chemistry - Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in content. I guess I...
    2 weeks ago
  • Henry Rzepa
    The first “half-Möbius” molecule: A question about its twist? - The recent report of what is termed a “half-Möbius” molecule is generating a lot of excitement. It was generated as part of a project to make odd-numbere...
    3 weeks ago
  • Chemical Quantum Images
    Upcoming postdoc opening - *Advance notice for a postdoc opening in the Plasser group:* Applications are invited for a postdoctoral research associate position at the interface be...
    2 months ago
  • Noel O'Blog
    Improvement in reasoning performance of LLMs over time - If you tried using ChatGPT when it first came out and concluded that it wasn't much use for a scientific reasoning task, it might be time to try it again...
    2 months ago
  • Computational Organic Chemistry
    dJ-DP4 and iJ-DP4: including coupling constants - I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical structure. Perha...
    6 years ago

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