## Profile

Jan Jensen
Works at University of Copenhagen
Attended Iowa State University
Lives in Copenhagen
949 followers|705,261 views

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### Jan Jensen

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Computational Chemistry Highlights: April issue
The April issue of  Computational Chemistry Highlights  is out. CCH is an  overlay journal  that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is...﻿
The April issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for ...
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, and Andreas Hansen (2015) Contributed by Jan Jensen B3LYP/6-31G* is still the de facto default level of theory for geometry optimizations of large-ish (ca 50-200 atoms) molecules and this paper intr...﻿
Stefan Grimme, Jan Gerit Brandenburg, Christoph Bannwarth, and Andreas Hansen (2015) Contributed by Jan Jensen B3LYP/6-31G* is still the de facto default level of theory for geometry optimizations of large-ish (ca 50-200 atoms) molecules and this paper introduces a cheaper, more accurate ...
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Update, you can change kappa, but not mu for the PBEh functional.﻿

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A simple script to get molecular coordinates from a chemical name using Open Babel
Hare is a simple cshell script to get coordinates from a chemical name using Open Babel . Acknowledgements (Jimmy's "friends" please read carefully): I learned about curl from Jimmy who didn't contribute to the code in any way (and hates cshell anyway). Thi...﻿
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A paper in Science (or equivalent journal) generally reports novel or ground-breaking research. At first sight, the paper I'll discuss in this post[1] does not fit into that category: it reports an extensive set of tests on calculations for the equation of state (EOS) for 71 elemental solids ...
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Please take the arxiv survey and request a chemistry category.

As an open-access site, arXiv serves people like you all over the world and your opinion counts. Please complete this questionnaire to help us improve arXiv and think of future directions for the service in a way that best serves users like you. The survey has four sections, and will take about ...
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Computing pKa values for molecules with several ionizable groups
We're working on pKa prediction using semiempirical methods and need to compute pKa values  for molecules with several ionizable groups. Here are my current thoughts so far. Background: one ionizable group If there is only one tritrateable site $$\mathrm{B...﻿ We're working on pKa prediction using semiempirical methods and need to compute pKa values for molecules with several ionizable groups. Here are my current thoughts so far. Background: one ionizable group. If there is only one tritrateable site$$ \mathrm{BH \rightleftharpoons B + H^+} ...
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Reviewing for PeerJ: it's the little things (and the big things)
I just did my forst review for PeerJ and it was a real pleasure because there are a lot of "little things" that make your reviewing life easier: 1. Figures/tables are in the text and, get this , the captions are immediately above/below the corresponding fig...﻿
I just did my forst review for PeerJ and it was a real pleasure because there are a lot of "little things" that make your reviewing life easier: 1. Figures/tables are in the text and, get this, the captions are immediately above/below the corresponding figure/table. Some other journals also do ...
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Why I use Twitter: one scientist's perspective
Why I use twitter: one scientist's perspective from Jan H. Jensen Tomorrow I am giving a short talk on why and how I use Twitter to public relations people at the University.  I have 20 min + 10  min questions, but am aiming for a 10 min talk + 20 min quest...﻿
Tomorrow I am giving a short talk on why and how I use Twitter to public relations people at the University. I have 20 min + 10 min questions, but am aiming for a 10 min talk + 20 min questions. Comments welcome. This work is licensed under a Creative Commons Attribution 4.0 ...
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ACS Omega is too expensive
Disclaimer: I applied to be a co-editor of this journal and was not selected. ACS Omega has just announced it's APCs: $1500 ($2000) under the ACS Authors Choice (CC-BY or CC-BY-NC-ND) license for members and an additional $500 for non-members (since full me...﻿ Disclaimer: I applied to be a co-editor of this journal and was not selected. ACS Omega has just announced it's APCs:$1500 ($2000) under the ACS Authors Choice (CC-BY or CC-BY-NC-ND) license for members and an additional$500 for non-members (since full membership costs \$162, this is the real ...
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People
In his circles
154 people
Have him in circles
949 people
Work
Employment
• University of Copenhagen
Professor of Bio-Computational Chemistry, present
• University of Iowa
1997 - 2006
Places
Currently
Copenhagen
Story
Introduction
I am a computational chemist working at the University of Copenhagen.  I work on protein design, quantum chemistry methods, and visualization
Education
• Iowa State University
Basic Information
Gender
Male