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This is an attempt to explain MCTS to myself. If I made any mistakes let me know in the comments.Let's say we have to make three sets of binary decision (e.g. left/right). This leads to $2^3 = 8$ possible outcomes (A-H) and let's say three of these (A, E, and...
We submitted this paper to ACS Omega January 31st and the reviews just came backReviewer: 1Recommendation: Publish after minor revisions.Comments:The authors explored the CBH approach proposed by Sengupta and Raghavachari to compute the reaction enthalpy of...
I've improved take_elementary_step.py that I wrote about previously.  First of all I have fixed a bug in the bond order energy function so the program now suggests significantly fewer structures. Second I have written some code that...

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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...
What is Computational Chemistry Highlights?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...

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The May 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:...
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:...
The March 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:...