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Jan Jensen
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1,006 followers
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Screening for large energy storage capacity of meta-stable dihydroazulene Part 2
This is a follow up to this post . Briefly, we have computed $\Delta E_{rxn}$ and $\Delta E^\ddagger$ for about 32,500 molecules using xTB and PM3 respectively. We can afford to do a reasonably careful (DFT/TZV) study on at most 50 molecules, so the next qu...
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Open access chemistry publishing options in 2019
Here is an updated list of affordable impact neutral and other select OA publishing options for chemistry Impact neutral journals $0 (in 2019) PeerJ chemistry journals . Open peer review. (Disclaimer I am an editor on PeerJ Physical Chemistry) $425 (normall...
Open access chemistry publishing options in 2019
Open access chemistry publishing options in 2019
proteinsandwavefunctions.blogspot.com
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Screening for large energy storage capacity of meta-stable dihydroazulenes
Here's a summary of where we are at with Mads project The Challenge Dihydroazulenes (DHAs) are promising candidates for storing solar energy as chemical energy , which can be released as thermal energy when needed. The ideal DHA derivative has a large $\Del...
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Planned papers for 2019
A year ago I thought I'd probably publish three papers in 2018: Accepted 1. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions Probable 2. Random Versus Systematic Errors in Reaction Enthalpies Computed usi...
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Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB
Daria E. Kim, Joshua E. Zweig and Timothy R. Newhouse (2018) Highlighted by Jan Jensen Figure 2 from the paper reproduced under the CC-BY-NC-ND licence This paper presents a rare example of using quantum chemical TS calculations to guide, rather than post-r...
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Evolving and nano data enabled machine intelligence for chemical reaction optimization
Daniel Reker, Gonçalo J. L. Bernardes, Tiago Rodrigues (2018) Highlighted by Jan Jensen This paper is probably on the edge of what most people would call computational chemistry in the sense that is doesn't deal with structure-based predictions.  The paper...
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Conformational search for the global minimum
We've been working on conformational search for a while and are nearing the point were we have enough to write it up. This post is to get my head around the central point of the study. Motivation I'm interested in conformational search because I want to com...
Conformational search for the global minimum
Conformational search for the global minimum
proteinsandwavefunctions.blogspot.com
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Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation
Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec (2018) Highlighted by Jan Jensen Ever since Alán Aspuru-Guzik and co-workers published their seminal paper  there has been a flurry of activity on  generative models , which is not surprising give...
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Why I support Plan S
1. The world spends $10 billion annually on scientific publishing. 2. Most scientific papers are only accessible with subscription, which means they are only accessible to academia and large companies in countries with a large per capita GDP. The papers are...
Why I support Plan S
Why I support Plan S
proteinsandwavefunctions.blogspot.com
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Computational Chemistry Highlight: September issue
The September 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: i...
Computational Chemistry Highlight: September issue
Computational Chemistry Highlight: September issue
molecularmodelingbasics.blogspot.com
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