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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
    5 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...
    11 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...
    12 years ago

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  • Computing Graph Edit Distance between two molecules using RDKit and Networkx
  • Selecting full residues within a certain distance of another residue or atom in PyMOL
  • Writing an impact neutral review
  • 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?
  • Computational Chemistry Highlights: A new kind of chemistry journal
  • Reviews of Casper's second PLoS ONE submission
  • Making random molecules one atom at a time
  • xyz2mol: converting an xyz file to an RDKit mol object
  • Semi-automatic pKa prediction using QM

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Interesting blogs

  • Henry Rzepa
    Alternative reactions of the N≡N “triple bond” in a nitric oxide dimer: forming the trimer N3O3. - In the previous post I mooted the possibility that a high energy form of the dimer of nitric oxide 1 might nonetheless be able to be detected using suita...
    6 days ago
  • Chemical Quantum Images
    Blind Spots - Why is it that modern medicine can cure previously deadly diseases in hours and provide us with artificial limbs, but then the top experts disagree on wh...
    1 week ago
  • Computational Chemistry Highlights
    UMA: A Family of Universal Models for Atoms - Brandon M. Wood, Misko Dzamba1, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Kitchin, Daniel...
    1 week ago
  • Noel O'Blog
    A new job, a postdoc opportunity, an open biological curator role, and a user group meeting - Almost exactly 6 months ago, I took over the leadership of the Chemical Biology Services team at EMBL-EBI, Hinxton, UK. This is the team that looks afte...
    1 month 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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