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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.MotivationI'm interested in conformational search because I want to compute...
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...
Really late posting this. The paper is already in press at JCP. Here are the reviews for the record.Reviewer #1 Evaluations:Recommendation: RevisionNew Potential Energy Surface: NoReviewer #1 (Comments to the Author):In this contribution, the authors report...

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It's quite disheartening when you don't understand something titled "xxx for dummies" so that's what I was after reading Katherine Bailey's blogpost "Gaussian Processes for Dummies". Luckily the post included Python code and a link to some lecture notes for...
And it's called ... arXiv!arXiv accepts chemistry papers, even though there isn't a "chemistry" category (yet?).  If you don't believe me, here are some examples filed under chemical physics (phys.chem-ph):Synthesis and conformational analysis of new derivatives...
When we submitted our last paper for publication, we also posted the manuscript on the pre-print server arXiv.  This has several advantages:(1) It makes the work freely accessible to everyone while the paper is being reviewed(2) It makes the work freely...

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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...
The August 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...
The July 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:...